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 1n36_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 R N 1.154 121.666 120.500 0.020 0.000 2.691 2 R HA 0.654 4.994 4.340 -0.000 0.000 0.259 2 R C -0.101 176.065 176.300 -0.224 0.000 1.048 2 R CA -0.882 55.136 56.100 -0.137 0.000 1.086 2 R CB 1.912 32.059 30.300 -0.254 0.000 1.166 2 R HN 0.559 nan 8.270 nan 0.000 0.526 3 R N 1.535 121.825 120.500 -0.348 0.000 2.229 3 R HA 0.260 4.600 4.340 -0.000 0.000 0.328 3 R C -1.186 174.843 176.300 -0.452 0.000 1.009 3 R CA -0.078 55.862 56.100 -0.266 0.000 0.864 3 R CB 0.483 30.697 30.300 -0.144 0.000 1.085 3 R HN 0.497 nan 8.270 nan 0.000 0.453 4 Y N 1.221 121.491 120.300 -0.049 0.000 2.833 4 Y HA 0.402 4.952 4.550 -0.000 0.000 0.319 4 Y C -0.335 175.493 175.900 -0.121 0.000 1.254 4 Y CA -0.836 57.227 58.100 -0.062 0.000 1.138 4 Y CB 1.866 40.287 38.460 -0.066 0.000 1.352 4 Y HN 0.446 nan 8.280 nan 0.000 0.546 5 E N 0.796 121.045 120.200 0.081 0.000 2.343 5 E HA 0.450 4.800 4.350 -0.000 0.000 0.260 5 E C -1.821 174.702 176.600 -0.128 0.000 0.908 5 E CA -0.399 55.919 56.400 -0.136 0.000 0.814 5 E CB 2.236 31.934 29.700 -0.003 0.000 1.302 5 E HN 0.209 nan 8.360 nan 0.000 0.408 6 V N 3.965 123.729 119.914 -0.250 0.000 2.472 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 6 V C -0.048 175.960 176.094 -0.144 0.000 1.037 6 V CA -0.768 61.407 62.300 -0.208 0.000 0.908 6 V CB 1.483 33.102 31.823 -0.340 0.000 0.985 6 V HN 0.625 nan 8.190 nan 0.000 0.454 7 N N 4.552 123.256 118.700 0.006 0.000 2.284 7 N HA 0.712 5.452 4.740 -0.000 0.000 0.289 7 N C -1.403 174.165 175.510 0.097 0.000 1.179 7 N CA -0.622 52.541 53.050 0.190 0.000 0.774 7 N CB 3.127 41.825 38.487 0.352 0.000 1.548 7 N HN 0.475 nan 8.380 nan 0.000 0.473 8 I N 0.548 121.204 120.570 0.143 0.000 2.571 8 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 8 I C -0.947 175.163 176.117 -0.011 0.000 1.115 8 I CA -0.974 60.355 61.300 0.049 0.000 1.045 8 I CB 2.643 40.669 38.000 0.044 0.000 1.238 8 I HN 0.221 nan 8.210 nan 0.000 0.424 9 V N 6.990 126.816 119.914 -0.146 0.000 2.350 9 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 9 V C 0.079 176.082 176.094 -0.151 0.000 1.028 9 V CA -0.347 61.736 62.300 -0.362 0.000 0.860 9 V CB 1.016 32.526 31.823 -0.521 0.000 0.990 9 V HN 0.462 nan 8.190 nan 0.000 0.453 10 L N 3.025 124.223 121.223 -0.040 0.000 2.313 10 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 10 L C 0.650 177.523 176.870 0.004 0.000 1.010 10 L CA -0.848 54.000 54.840 0.014 0.000 0.814 10 L CB 1.272 43.375 42.059 0.073 0.000 1.304 10 L HN 0.512 nan 8.230 nan 0.000 0.441 11 N N 2.737 121.419 118.700 -0.031 0.000 2.417 11 N HA -0.015 4.725 4.740 -0.000 0.000 0.272 11 N C -1.694 173.793 175.510 -0.038 0.000 1.304 11 N CA -0.903 52.126 53.050 -0.035 0.000 0.906 11 N CB 1.092 39.553 38.487 -0.044 0.000 1.135 11 N HN 0.372 nan 8.380 nan 0.000 0.483 12 P HA -0.123 nan 4.420 nan 0.000 0.214 12 P C -0.033 177.265 177.300 -0.002 0.000 1.163 12 P CA 1.073 64.210 63.100 0.061 0.000 0.883 12 P CB 0.227 31.979 31.700 0.087 0.000 0.788 13 N N 0.885 119.580 118.700 -0.008 0.000 3.103 13 N HA 0.222 4.962 4.740 -0.000 0.000 0.305 13 N C -0.284 175.202 175.510 -0.041 0.000 1.232 13 N CA 0.448 53.487 53.050 -0.017 0.000 1.190 13 N CB -0.561 37.922 38.487 -0.006 0.000 1.461 13 N HN 0.281 nan 8.380 nan 0.000 0.538 14 L N 0.723 121.902 121.223 -0.073 0.000 2.455 14 L HA 0.286 4.626 4.340 -0.000 0.000 0.264 14 L C -0.311 176.499 176.870 -0.100 0.000 0.968 14 L CA -1.170 53.618 54.840 -0.086 0.000 0.827 14 L CB 2.284 44.279 42.059 -0.107 0.000 1.317 14 L HN 0.188 nan 8.230 nan 0.000 0.407 15 D N 0.689 121.046 120.400 -0.071 0.000 2.398 15 D HA -0.009 4.631 4.640 -0.000 0.000 0.247 15 D C 0.625 176.883 176.300 -0.070 0.000 1.227 15 D CA -0.417 53.547 54.000 -0.060 0.000 0.980 15 D CB 0.703 41.481 40.800 -0.037 0.000 1.106 15 D HN 0.461 nan 8.370 nan 0.000 0.493 16 Q N 0.177 119.946 119.800 -0.051 0.000 2.167 16 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 16 Q C 1.518 177.498 176.000 -0.034 0.000 0.970 16 Q CA 1.222 56.998 55.803 -0.045 0.000 0.855 16 Q CB -0.415 28.308 28.738 -0.025 0.000 0.911 16 Q HN 0.547 nan 8.270 nan 0.000 0.438 17 S N 0.827 116.510 115.700 -0.028 0.000 2.465 17 S HA -0.150 4.320 4.470 -0.000 0.000 0.241 17 S C 1.524 176.110 174.600 -0.024 0.000 1.000 17 S CA 1.390 59.577 58.200 -0.021 0.000 0.964 17 S CB 0.007 63.197 63.200 -0.017 0.000 0.763 17 S HN 0.486 nan 8.310 nan 0.000 0.512 18 Q N -0.353 119.425 119.800 -0.036 0.000 2.619 18 Q HA 0.327 4.667 4.340 -0.000 0.000 0.230 18 Q C 2.046 178.016 176.000 -0.051 0.000 0.871 18 Q CA -0.110 55.669 55.803 -0.040 0.000 0.934 18 Q CB -0.387 28.323 28.738 -0.046 0.000 1.183 18 Q HN 0.343 nan 8.270 nan 0.000 0.631 19 L N 1.507 122.683 121.223 -0.079 0.000 1.952 19 L HA -0.255 4.085 4.340 -0.000 0.000 0.231 19 L C 2.219 179.056 176.870 -0.055 0.000 1.088 19 L CA 2.100 56.875 54.840 -0.109 0.000 0.802 19 L CB -0.489 41.472 42.059 -0.162 0.000 0.903 19 L HN 0.279 nan 8.230 nan 0.000 0.439 20 A N -0.616 122.182 122.820 -0.036 0.000 2.186 20 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 20 A C 2.017 179.601 177.584 -0.000 0.000 1.159 20 A CA 1.603 53.636 52.037 -0.006 0.000 0.680 20 A CB -0.934 18.065 19.000 -0.002 0.000 0.787 20 A HN 0.640 nan 8.150 nan 0.000 0.467 21 L N -1.587 119.629 121.223 -0.010 0.000 2.376 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 21 L C 1.652 178.524 176.870 0.003 0.000 1.133 21 L CA 2.032 56.869 54.840 -0.004 0.000 0.816 21 L CB -0.186 41.866 42.059 -0.012 0.000 0.933 21 L HN 0.310 nan 8.230 nan 0.000 0.449 22 E N -0.410 119.793 120.200 0.004 0.000 2.228 22 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 22 E C 1.795 178.423 176.600 0.047 0.000 0.909 22 E CA 0.131 56.542 56.400 0.018 0.000 0.911 22 E CB -0.159 29.544 29.700 0.006 0.000 0.887 22 E HN 0.457 nan 8.360 nan 0.000 0.481 23 K N 1.107 121.537 120.400 0.050 0.000 2.448 23 K HA -0.232 4.088 4.320 -0.000 0.000 0.200 23 K C 1.816 178.467 176.600 0.085 0.000 1.045 23 K CA 1.720 58.056 56.287 0.083 0.000 0.933 23 K CB 0.113 32.650 32.500 0.061 0.000 0.755 23 K HN 0.168 nan 8.250 nan 0.000 0.481 24 E N 0.129 120.366 120.200 0.062 0.000 2.279 24 E HA -0.050 4.300 4.350 -0.000 0.000 0.199 24 E C 1.768 178.405 176.600 0.062 0.000 0.893 24 E CA -0.002 56.434 56.400 0.059 0.000 0.978 24 E CB -0.746 28.977 29.700 0.038 0.000 0.964 24 E HN 0.015 nan 8.360 nan 0.000 0.486 25 I N 1.196 121.794 120.570 0.046 0.000 2.185 25 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 25 I C 2.039 178.185 176.117 0.047 0.000 1.088 25 I CA 1.440 62.764 61.300 0.040 0.000 1.347 25 I CB -0.218 37.798 38.000 0.026 0.000 1.041 25 I HN 0.301 nan 8.210 nan 0.000 0.415 26 I N -0.238 120.366 120.570 0.057 0.000 2.090 26 I HA -0.348 3.822 4.170 -0.000 0.000 0.236 26 I C 2.534 178.697 176.117 0.076 0.000 1.064 26 I CA 1.565 62.893 61.300 0.048 0.000 1.324 26 I CB -0.611 37.434 38.000 0.074 0.000 1.044 26 I HN 0.323 nan 8.210 nan 0.000 0.399 27 Q N 0.372 120.264 119.800 0.153 0.000 1.927 27 Q HA -0.318 4.022 4.340 -0.000 0.000 0.210 27 Q C 2.307 178.369 176.000 0.105 0.000 1.001 27 Q CA 2.148 58.058 55.803 0.179 0.000 0.862 27 Q CB -0.528 28.309 28.738 0.166 0.000 0.934 27 Q HN 0.365 nan 8.270 nan 0.000 0.420 28 R N 0.400 120.947 120.500 0.080 0.000 2.191 28 R HA -0.301 4.039 4.340 -0.000 0.000 0.248 28 R C 2.163 178.502 176.300 0.064 0.000 1.127 28 R CA 2.083 58.219 56.100 0.061 0.000 0.943 28 R CB -0.539 29.789 30.300 0.047 0.000 0.891 28 R HN 0.337 nan 8.270 nan 0.000 0.439 29 A N 1.258 124.119 122.820 0.068 0.000 1.902 29 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 29 A C 2.282 179.942 177.584 0.126 0.000 1.181 29 A CA 1.400 53.493 52.037 0.094 0.000 0.623 29 A CB -0.686 18.366 19.000 0.087 0.000 0.818 29 A HN 0.555 nan 8.150 nan 0.000 0.443 30 L N 0.259 121.528 121.223 0.077 0.000 1.978 30 L HA -0.277 4.063 4.340 -0.000 0.000 0.218 30 L C 2.064 178.989 176.870 0.092 0.000 1.075 30 L CA 2.685 57.558 54.840 0.055 0.000 0.767 30 L CB -0.533 41.532 42.059 0.010 0.000 0.890 30 L HN 0.540 nan 8.230 nan 0.000 0.434 31 E N -0.435 119.813 120.200 0.081 0.000 2.515 31 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 31 E C 1.403 178.040 176.600 0.061 0.000 1.071 31 E CA 0.957 57.398 56.400 0.068 0.000 0.880 31 E CB -0.733 29.002 29.700 0.057 0.000 0.828 31 E HN 0.688 nan 8.360 nan 0.000 0.540 32 N N -0.240 118.510 118.700 0.083 0.000 2.368 32 N HA -0.083 4.657 4.740 -0.000 0.000 0.176 32 N C 0.365 175.862 175.510 -0.021 0.000 1.021 32 N CA 0.169 53.236 53.050 0.029 0.000 0.888 32 N CB 0.100 38.605 38.487 0.031 0.000 0.995 32 N HN 0.127 nan 8.380 nan 0.000 0.437 33 Y N 0.547 120.834 120.300 -0.022 0.000 2.547 33 Y HA 0.246 4.796 4.550 -0.000 0.000 0.325 33 Y C 1.423 177.309 175.900 -0.024 0.000 1.165 33 Y CA 0.491 58.574 58.100 -0.030 0.000 1.300 33 Y CB 0.073 38.505 38.460 -0.048 0.000 1.126 33 Y HN 0.240 nan 8.280 nan 0.000 0.513 34 G N -0.666 108.174 108.800 0.067 0.000 2.179 34 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 34 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 34 G C 0.587 175.521 174.900 0.058 0.000 0.977 34 G CA -0.029 45.100 45.100 0.049 0.000 0.641 34 G HN 0.679 nan 8.290 nan 0.000 0.533 35 A N -0.319 122.542 122.820 0.068 0.000 2.386 35 A HA 0.747 5.067 4.320 -0.000 0.000 0.246 35 A C 0.772 178.387 177.584 0.052 0.000 1.089 35 A CA 0.974 53.044 52.037 0.056 0.000 0.790 35 A CB 0.409 19.434 19.000 0.043 0.000 1.042 35 A HN 1.115 nan 8.150 nan 0.000 0.497 36 R N 1.360 121.889 120.500 0.049 0.000 2.810 36 R HA 0.406 4.746 4.340 -0.000 0.000 0.280 36 R C -0.493 175.833 176.300 0.043 0.000 1.517 36 R CA -0.298 55.828 56.100 0.044 0.000 1.063 36 R CB 0.903 31.224 30.300 0.035 0.000 1.275 36 R HN 1.256 nan 8.270 nan 0.000 0.464 37 V N 1.240 121.186 119.914 0.053 0.000 3.212 37 V HA -0.104 4.016 4.120 -0.000 0.000 0.280 37 V C 0.323 176.435 176.094 0.030 0.000 1.369 37 V CA 1.452 63.782 62.300 0.051 0.000 1.428 37 V CB 0.818 32.669 31.823 0.046 0.000 0.980 37 V HN 1.142 nan 8.190 nan 0.000 0.527 38 E N 0.765 120.978 120.200 0.022 0.000 2.436 38 E HA 0.228 4.578 4.350 -0.000 0.000 0.167 38 E C -0.158 176.465 176.600 0.038 0.000 0.898 38 E CA 0.249 56.663 56.400 0.023 0.000 1.354 38 E CB 0.169 29.878 29.700 0.015 0.000 1.442 38 E HN 0.973 nan 8.360 nan 0.000 0.671 39 K N 0.815 121.237 120.400 0.038 0.000 2.925 39 K HA 0.084 4.404 4.320 -0.000 0.000 0.349 39 K C -2.089 174.589 176.600 0.129 0.000 1.309 39 K CA 0.081 56.428 56.287 0.099 0.000 1.066 39 K CB 0.536 33.145 32.500 0.183 0.000 1.327 39 K HN 0.067 nan 8.250 nan 0.000 0.436 40 V N 1.066 121.050 119.914 0.117 0.000 2.960 40 V HA 0.769 4.889 4.120 -0.000 0.000 0.315 40 V C -1.224 175.002 176.094 0.219 0.000 1.087 40 V CA -0.252 62.120 62.300 0.120 0.000 0.982 40 V CB 2.060 33.758 31.823 -0.208 0.000 1.039 40 V HN 0.829 nan 8.190 nan 0.000 0.437 41 E N 2.631 123.007 120.200 0.293 0.000 2.409 41 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 41 E C -1.341 175.322 176.600 0.105 0.000 0.932 41 E CA -0.180 56.307 56.400 0.144 0.000 0.809 41 E CB 1.717 31.429 29.700 0.021 0.000 1.341 41 E HN 0.883 nan 8.360 nan 0.000 0.405 42 E N 5.368 125.589 120.200 0.034 0.000 2.046 42 E HA 0.113 4.463 4.350 -0.000 0.000 0.279 42 E C 0.390 176.947 176.600 -0.072 0.000 0.989 42 E CA -0.327 56.074 56.400 0.000 0.000 0.798 42 E CB 0.566 30.286 29.700 0.033 0.000 1.086 42 E HN 0.442 nan 8.360 nan 0.000 0.399 43 L N 4.112 125.267 121.223 -0.113 0.000 2.591 43 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 43 L C 1.293 178.037 176.870 -0.209 0.000 1.133 43 L CA 1.264 56.020 54.840 -0.140 0.000 0.880 43 L CB -1.389 40.579 42.059 -0.152 0.000 1.033 43 L HN 0.951 nan 8.230 nan 0.000 0.450 44 G N 0.737 109.255 108.800 -0.470 0.000 2.583 44 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 44 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 44 G C 0.194 174.828 174.900 -0.443 0.000 1.203 44 G CA -0.030 44.646 45.100 -0.707 0.000 0.987 44 G HN 0.179 nan 8.290 nan 0.000 0.554 45 L N 0.888 122.103 121.223 -0.014 0.000 2.472 45 L HA 0.653 4.993 4.340 -0.000 0.000 0.260 45 L C 1.073 177.996 176.870 0.088 0.000 1.209 45 L CA -0.190 54.720 54.840 0.117 0.000 0.817 45 L CB 0.648 42.791 42.059 0.141 0.000 1.106 45 L HN 0.675 nan 8.230 nan 0.000 0.479 46 R N 1.101 121.687 120.500 0.143 0.000 2.633 46 R HA 0.189 4.529 4.340 -0.000 0.000 0.255 46 R C -1.323 175.040 176.300 0.105 0.000 1.106 46 R CA -1.025 55.130 56.100 0.092 0.000 0.959 46 R CB 1.599 31.913 30.300 0.023 0.000 1.259 46 R HN 0.475 nan 8.270 nan 0.000 0.453 47 R N 3.098 123.620 120.500 0.038 0.000 2.435 47 R HA 0.138 4.478 4.340 -0.000 0.000 0.325 47 R C 0.258 176.573 176.300 0.024 0.000 1.149 47 R CA -0.003 56.113 56.100 0.027 0.000 0.995 47 R CB -0.374 29.930 30.300 0.007 0.000 1.008 47 R HN 0.440 nan 8.270 nan 0.000 0.470 48 L N 2.498 123.739 121.223 0.030 0.000 2.601 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.277 48 L C 1.859 178.693 176.870 -0.061 0.000 1.219 48 L CA 0.040 54.865 54.840 -0.026 0.000 0.915 48 L CB 0.436 42.426 42.059 -0.115 0.000 1.160 48 L HN 0.630 nan 8.230 nan 0.000 0.494 49 A N 5.355 128.138 122.820 -0.062 0.000 1.852 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 49 A C 0.619 178.233 177.584 0.050 0.000 1.215 49 A CA 1.780 53.828 52.037 0.018 0.000 0.641 49 A CB -0.651 18.405 19.000 0.093 0.000 0.838 49 A HN 0.744 nan 8.150 nan 0.000 0.450 50 Y N -1.774 118.554 120.300 0.046 0.000 2.567 50 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 50 Y C -2.968 172.956 175.900 0.041 0.000 1.106 50 Y CA -3.725 54.397 58.100 0.036 0.000 1.157 50 Y CB 0.722 39.200 38.460 0.030 0.000 1.277 50 Y HN 0.056 nan 8.280 nan 0.000 0.490 51 P HA 0.361 nan 4.420 nan 0.000 0.292 51 P C -0.830 176.515 177.300 0.075 0.000 1.287 51 P CA 0.009 63.117 63.100 0.014 0.000 0.800 51 P CB 1.819 33.551 31.700 0.052 0.000 0.945 52 I N 2.173 122.727 120.570 -0.026 0.000 2.392 52 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 52 I C 0.827 176.955 176.117 0.020 0.000 0.985 52 I CA -0.662 60.654 61.300 0.028 0.000 1.221 52 I CB 1.240 39.218 38.000 -0.037 0.000 1.366 52 I HN 0.538 nan 8.210 nan 0.000 0.467 53 A N 5.761 128.604 122.820 0.038 0.000 2.791 53 A HA -0.245 4.075 4.320 -0.000 0.000 0.292 53 A C 1.266 178.863 177.584 0.020 0.000 1.487 53 A CA 1.135 53.185 52.037 0.022 0.000 0.760 53 A CB -1.444 17.559 19.000 0.004 0.000 1.031 53 A HN 0.887 nan 8.150 nan 0.000 0.503 54 K N -2.449 117.971 120.400 0.033 0.000 3.580 54 K HA -0.239 4.081 4.320 -0.000 0.000 0.288 54 K C -0.321 176.292 176.600 0.022 0.000 1.160 54 K CA 1.810 58.115 56.287 0.030 0.000 1.053 54 K CB -2.047 30.466 32.500 0.021 0.000 1.362 54 K HN 0.825 nan 8.250 nan 0.000 0.436 55 D N 3.357 123.764 120.400 0.012 0.000 2.348 55 D HA 0.078 4.718 4.640 -0.000 0.000 0.259 55 D C -1.561 174.740 176.300 0.002 0.000 1.296 55 D CA -1.435 52.569 54.000 0.005 0.000 0.931 55 D CB 0.605 41.403 40.800 -0.003 0.000 1.067 55 D HN 0.149 nan 8.370 nan 0.000 0.503 56 P HA -0.083 nan 4.420 nan 0.000 0.285 56 P C -0.584 176.720 177.300 0.007 0.000 1.521 56 P CA 0.286 63.391 63.100 0.008 0.000 0.792 56 P CB -0.027 31.683 31.700 0.017 0.000 1.613 57 Q N -1.651 118.151 119.800 0.004 0.000 2.511 57 Q HA 0.762 5.102 4.340 -0.000 0.000 0.289 57 Q C -0.974 175.036 176.000 0.017 0.000 1.021 57 Q CA -1.191 54.627 55.803 0.025 0.000 0.785 57 Q CB 1.847 30.607 28.738 0.037 0.000 1.472 57 Q HN -0.029 nan 8.270 nan 0.000 0.411 58 G N 0.224 109.061 108.800 0.062 0.000 2.733 58 G HA2 0.462 4.422 3.960 -0.000 0.000 0.297 58 G HA3 0.462 4.422 3.960 -0.000 0.000 0.297 58 G C -2.521 172.433 174.900 0.090 0.000 1.422 58 G CA -0.526 44.576 45.100 0.003 0.000 0.942 58 G HN 0.455 nan 8.290 nan 0.000 0.510 59 Y N 1.519 121.732 120.300 -0.144 0.000 2.334 59 Y HA 0.708 5.258 4.550 -0.000 0.000 0.336 59 Y C -1.021 174.790 175.900 -0.148 0.000 0.960 59 Y CA -1.138 56.943 58.100 -0.032 0.000 1.164 59 Y CB 0.957 39.404 38.460 -0.021 0.000 1.155 59 Y HN 0.362 nan 8.280 nan 0.000 0.478 60 F N 6.025 125.791 119.950 -0.307 0.000 2.422 60 F HA 0.630 5.157 4.527 -0.000 0.000 0.333 60 F C -0.532 175.209 175.800 -0.097 0.000 1.095 60 F CA -0.640 57.280 58.000 -0.132 0.000 1.038 60 F CB 1.149 40.088 39.000 -0.101 0.000 1.156 60 F HN 0.268 nan 8.300 nan 0.000 0.483 61 L N 1.078 122.466 121.223 0.275 0.000 2.327 61 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 61 L C -1.714 175.466 176.870 0.517 0.000 1.024 61 L CA -0.906 54.144 54.840 0.349 0.000 0.825 61 L CB 3.005 45.322 42.059 0.429 0.000 1.386 61 L HN 0.767 nan 8.230 nan 0.000 0.417 62 W N 1.067 122.561 121.300 0.324 0.000 3.571 62 W HA 0.534 5.194 4.660 0.000 0.000 0.294 62 W C -2.119 174.683 176.519 0.473 0.000 1.257 62 W CA -0.480 57.074 57.345 0.348 0.000 1.206 62 W CB 1.283 30.842 29.460 0.166 0.000 1.325 62 W HN 0.148 nan 8.180 nan 0.000 0.546 63 Y N 3.748 123.774 120.300 -0.457 0.000 2.332 63 Y HA 0.204 4.754 4.550 -0.000 0.000 0.325 63 Y C 0.554 175.931 175.900 -0.871 0.000 1.054 63 Y CA -1.489 56.348 58.100 -0.438 0.000 1.119 63 Y CB 1.912 40.248 38.460 -0.208 0.000 1.168 63 Y HN 0.566 nan 8.280 nan 0.000 0.439 64 Q N 2.624 121.944 119.800 -0.800 0.000 2.259 64 Q HA 0.173 4.513 4.340 -0.000 0.000 0.228 64 Q C 0.211 176.068 176.000 -0.239 0.000 0.909 64 Q CA -0.162 55.222 55.803 -0.697 0.000 0.948 64 Q CB 0.260 28.722 28.738 -0.459 0.000 1.041 64 Q HN 0.642 nan 8.270 nan 0.000 0.445 65 V N 1.159 120.987 119.914 -0.144 0.000 3.230 65 V HA -0.136 3.984 4.120 -0.000 0.000 0.302 65 V C -0.051 176.045 176.094 0.004 0.000 1.158 65 V CA 1.073 63.357 62.300 -0.027 0.000 1.279 65 V CB 1.164 32.991 31.823 0.008 0.000 0.983 65 V HN 0.562 nan 8.190 nan 0.000 0.506 66 E N 6.017 126.239 120.200 0.037 0.000 3.037 66 E HA 0.382 4.732 4.350 -0.000 0.000 0.220 66 E C -0.159 176.503 176.600 0.103 0.000 1.142 66 E CA -0.565 55.873 56.400 0.062 0.000 0.888 66 E CB 0.680 30.387 29.700 0.012 0.000 1.329 66 E HN 0.806 nan 8.360 nan 0.000 0.409 67 M N 0.359 120.063 119.600 0.173 0.000 2.363 67 M HA 0.680 5.160 4.480 -0.000 0.000 0.280 67 M C -2.417 173.998 176.300 0.191 0.000 1.182 67 M CA -1.891 53.490 55.300 0.136 0.000 0.974 67 M CB 0.514 33.159 32.600 0.075 0.000 1.452 67 M HN -0.064 nan 8.290 nan 0.000 0.507 68 P HA 0.103 nan 4.420 nan 0.000 0.273 68 P C -0.463 176.925 177.300 0.147 0.000 1.250 68 P CA -0.147 63.025 63.100 0.120 0.000 0.793 68 P CB 0.537 32.279 31.700 0.070 0.000 1.011 69 E N 0.893 121.175 120.200 0.136 0.000 2.011 69 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 69 E C 1.506 178.136 176.600 0.051 0.000 0.980 69 E CA 1.079 57.558 56.400 0.131 0.000 0.814 69 E CB -0.714 29.058 29.700 0.120 0.000 0.775 69 E HN 0.616 nan 8.360 nan 0.000 0.454 70 D N 1.385 121.811 120.400 0.044 0.000 2.315 70 D HA -0.273 4.367 4.640 -0.000 0.000 0.198 70 D C 1.512 177.826 176.300 0.022 0.000 1.010 70 D CA 1.508 55.525 54.000 0.028 0.000 0.911 70 D CB -0.251 40.565 40.800 0.026 0.000 0.897 70 D HN 0.171 nan 8.370 nan 0.000 0.455 71 R N -0.541 119.974 120.500 0.026 0.000 2.446 71 R HA 0.204 4.544 4.340 -0.000 0.000 0.254 71 R C 2.351 178.631 176.300 -0.033 0.000 0.918 71 R CA 0.184 56.312 56.100 0.046 0.000 1.069 71 R CB 0.555 30.948 30.300 0.155 0.000 1.194 71 R HN 0.019 nan 8.270 nan 0.000 0.534 72 V N 2.134 121.972 119.914 -0.126 0.000 2.409 72 V HA -0.397 3.723 4.120 -0.000 0.000 0.261 72 V C 1.843 177.778 176.094 -0.265 0.000 1.099 72 V CA 1.978 64.091 62.300 -0.312 0.000 1.100 72 V CB -0.631 30.815 31.823 -0.628 0.000 0.677 72 V HN 0.407 nan 8.190 nan 0.000 0.460 73 N N 0.145 118.742 118.700 -0.172 0.000 2.131 73 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 73 N C 1.534 176.950 175.510 -0.157 0.000 1.055 73 N CA 1.553 54.517 53.050 -0.143 0.000 0.853 73 N CB -0.501 37.936 38.487 -0.084 0.000 1.035 73 N HN 0.485 nan 8.380 nan 0.000 0.440 74 D N 1.798 122.147 120.400 -0.085 0.000 2.286 74 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 74 D C 1.839 177.886 176.300 -0.422 0.000 1.012 74 D CA 0.590 54.553 54.000 -0.063 0.000 0.901 74 D CB -0.205 40.700 40.800 0.175 0.000 0.903 74 D HN 0.229 nan 8.370 nan 0.000 0.451 75 L N 1.132 122.013 121.223 -0.570 0.000 2.023 75 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 75 L C 2.247 178.762 176.870 -0.592 0.000 1.073 75 L CA 1.815 56.053 54.840 -1.004 0.000 0.745 75 L CB -1.148 40.604 42.059 -0.511 0.000 0.900 75 L HN -0.034 nan 8.230 nan 0.000 0.435 76 A N 0.807 123.406 122.820 -0.368 0.000 2.186 76 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 76 A C 2.136 179.593 177.584 -0.211 0.000 1.159 76 A CA 1.461 53.341 52.037 -0.261 0.000 0.680 76 A CB -0.627 18.250 19.000 -0.206 0.000 0.787 76 A HN 0.742 nan 8.150 nan 0.000 0.467 77 R N -1.239 119.128 120.500 -0.222 0.000 2.254 77 R HA 0.139 4.479 4.340 -0.000 0.000 0.195 77 R C 1.563 177.773 176.300 -0.150 0.000 0.957 77 R CA 0.972 56.983 56.100 -0.148 0.000 1.024 77 R CB -0.218 30.016 30.300 -0.110 0.000 0.952 77 R HN 0.287 nan 8.270 nan 0.000 0.484 78 E N 1.193 121.251 120.200 -0.237 0.000 2.152 78 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 78 E C 1.596 178.116 176.600 -0.133 0.000 0.983 78 E CA 0.797 57.084 56.400 -0.187 0.000 0.818 78 E CB 0.088 29.598 29.700 -0.318 0.000 0.758 78 E HN 0.221 nan 8.360 nan 0.000 0.467 79 L N 0.129 121.257 121.223 -0.159 0.000 2.395 79 L HA 0.057 4.397 4.340 -0.000 0.000 0.218 79 L C 1.715 178.536 176.870 -0.082 0.000 1.130 79 L CA 1.074 55.844 54.840 -0.117 0.000 0.826 79 L CB -0.692 41.279 42.059 -0.145 0.000 0.941 79 L HN 0.149 nan 8.230 nan 0.000 0.451 80 R N -0.490 119.961 120.500 -0.080 0.000 2.313 80 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 80 R C 1.943 178.218 176.300 -0.041 0.000 0.958 80 R CA 0.320 56.386 56.100 -0.056 0.000 1.047 80 R CB 0.145 30.412 30.300 -0.054 0.000 0.955 80 R HN 0.339 nan 8.270 nan 0.000 0.481 81 I N 0.540 121.086 120.570 -0.041 0.000 2.480 81 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 81 I C 1.047 177.151 176.117 -0.021 0.000 1.124 81 I CA 0.415 61.699 61.300 -0.027 0.000 1.444 81 I CB -0.011 37.976 38.000 -0.021 0.000 1.098 81 I HN -0.035 nan 8.210 nan 0.000 0.428 82 R N 2.349 122.836 120.500 -0.023 0.000 5.015 82 R HA -0.058 4.282 4.340 -0.000 0.000 0.181 82 R C 0.164 176.453 176.300 -0.018 0.000 2.160 82 R CA 0.232 56.322 56.100 -0.017 0.000 1.752 82 R CB -1.085 29.205 30.300 -0.016 0.000 1.324 82 R HN 0.332 nan 8.270 nan 0.000 0.820 83 D N 1.489 121.878 120.400 -0.017 0.000 3.266 83 D HA -0.334 4.306 4.640 -0.000 0.000 0.514 83 D C 0.946 177.234 176.300 -0.020 0.000 1.004 83 D CA 1.885 55.875 54.000 -0.017 0.000 1.516 83 D CB -0.634 40.157 40.800 -0.014 0.000 0.400 83 D HN 0.349 nan 8.370 nan 0.000 0.597 84 N N 0.235 118.923 118.700 -0.022 0.000 2.659 84 N HA -0.093 4.647 4.740 -0.000 0.000 0.194 84 N C -0.152 175.342 175.510 -0.026 0.000 1.140 84 N CA 0.241 53.276 53.050 -0.026 0.000 0.936 84 N CB 0.078 38.545 38.487 -0.032 0.000 0.970 84 N HN 0.157 nan 8.380 nan 0.000 0.449 85 V N 2.883 122.782 119.914 -0.025 0.000 2.304 85 V HA 0.126 4.246 4.120 -0.000 0.000 0.262 85 V C 1.460 177.535 176.094 -0.032 0.000 1.061 85 V CA -0.377 61.906 62.300 -0.028 0.000 0.872 85 V CB 0.747 32.551 31.823 -0.031 0.000 1.077 85 V HN 0.236 nan 8.190 nan 0.000 0.480 86 R N 3.711 124.187 120.500 -0.039 0.000 2.066 86 R HA 0.245 4.585 4.340 -0.000 0.000 0.224 86 R C 0.529 176.808 176.300 -0.036 0.000 1.122 86 R CA 0.236 56.314 56.100 -0.037 0.000 0.974 86 R CB 0.232 30.505 30.300 -0.046 0.000 0.871 86 R HN 0.319 nan 8.270 nan 0.000 0.435 87 R N 1.290 121.757 120.500 -0.056 0.000 2.599 87 R HA 0.558 4.898 4.340 -0.000 0.000 0.295 87 R C -1.319 174.958 176.300 -0.037 0.000 0.963 87 R CA -0.735 55.340 56.100 -0.042 0.000 0.883 87 R CB 2.649 32.916 30.300 -0.056 0.000 1.171 87 R HN -0.058 nan 8.270 nan 0.000 0.450 88 V N 3.508 123.406 119.914 -0.026 0.000 2.851 88 V HA 0.572 4.692 4.120 -0.000 0.000 0.307 88 V C -0.612 175.468 176.094 -0.023 0.000 1.129 88 V CA -0.791 61.486 62.300 -0.038 0.000 0.932 88 V CB 2.492 34.273 31.823 -0.071 0.000 1.024 88 V HN 0.799 nan 8.190 nan 0.000 0.426 89 M N 4.225 123.814 119.600 -0.019 0.000 2.534 89 M HA 0.816 5.296 4.480 -0.000 0.000 0.280 89 M C -2.435 173.854 176.300 -0.019 0.000 1.217 89 M CA -0.416 54.883 55.300 -0.003 0.000 0.893 89 M CB 2.466 35.093 32.600 0.045 0.000 1.730 89 M HN 0.406 nan 8.290 nan 0.000 0.483 90 V N 3.491 123.390 119.914 -0.024 0.000 2.569 90 V HA 0.699 4.819 4.120 -0.000 0.000 0.301 90 V C -1.047 175.070 176.094 0.039 0.000 1.044 90 V CA -0.750 61.531 62.300 -0.032 0.000 0.874 90 V CB 1.649 33.390 31.823 -0.137 0.000 1.002 90 V HN 0.679 nan 8.190 nan 0.000 0.424 91 V N 3.345 123.323 119.914 0.107 0.000 2.680 91 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 91 V C 0.131 176.366 176.094 0.235 0.000 1.052 91 V CA -1.123 61.268 62.300 0.151 0.000 0.908 91 V CB 2.047 33.949 31.823 0.131 0.000 1.001 91 V HN 0.885 nan 8.190 nan 0.000 0.431 92 K N 1.942 122.482 120.400 0.233 0.000 2.448 92 K HA 0.192 4.512 4.320 -0.000 0.000 0.278 92 K C 0.179 176.795 176.600 0.027 0.000 1.009 92 K CA 0.031 56.385 56.287 0.110 0.000 0.995 92 K CB 0.449 32.980 32.500 0.052 0.000 0.917 92 K HN 0.772 nan 8.250 nan 0.000 0.481 93 S N 3.331 118.993 115.700 -0.063 0.000 2.488 93 S HA 0.059 4.529 4.470 -0.000 0.000 0.278 93 S C -0.605 173.993 174.600 -0.003 0.000 1.259 93 S CA -0.395 57.802 58.200 -0.005 0.000 1.061 93 S CB 0.818 64.002 63.200 -0.027 0.000 0.910 93 S HN 0.463 nan 8.310 nan 0.000 0.491 94 Q N 1.843 121.666 119.800 0.038 0.000 2.337 94 Q HA 0.295 4.635 4.340 -0.000 0.000 0.266 94 Q C -0.434 175.590 176.000 0.041 0.000 1.023 94 Q CA -0.620 55.200 55.803 0.029 0.000 0.829 94 Q CB 1.674 30.436 28.738 0.040 0.000 1.306 94 Q HN 0.595 nan 8.270 nan 0.000 0.449 95 E N 3.247 123.460 120.200 0.022 0.000 2.437 95 E HA 0.010 4.359 4.350 -0.000 0.000 0.263 95 E C -1.982 174.650 176.600 0.055 0.000 1.030 95 E CA -0.998 55.419 56.400 0.029 0.000 0.934 95 E CB 0.145 29.847 29.700 0.003 0.000 0.943 95 E HN 0.343 nan 8.360 nan 0.000 0.444 96 P HA 0.063 nan 4.420 nan 0.000 0.287 96 P C -1.046 176.361 177.300 0.179 0.000 1.281 96 P CA 0.021 63.186 63.100 0.108 0.000 0.781 96 P CB 0.363 32.110 31.700 0.079 0.000 0.903 97 F N 3.681 123.636 119.950 0.008 0.000 2.380 97 F HA 0.405 4.932 4.527 0.000 0.000 0.325 97 F C -0.314 175.487 175.800 0.002 0.000 1.136 97 F CA -1.014 56.990 58.000 0.005 0.000 1.171 97 F CB 0.896 39.900 39.000 0.006 0.000 1.230 97 F HN 0.132 nan 8.300 nan 0.000 0.554 98 L N 4.179 125.562 121.223 0.267 0.000 2.386 98 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 98 L C -0.476 176.241 176.870 -0.254 0.000 0.993 98 L CA -0.848 53.969 54.840 -0.038 0.000 0.819 98 L CB 1.727 43.833 42.059 0.077 0.000 1.294 98 L HN 0.605 nan 8.230 nan 0.000 0.414 99 A N 1.721 124.419 122.820 -0.203 0.000 2.282 99 A HA 0.415 4.735 4.320 -0.000 0.000 0.319 99 A C 0.515 178.036 177.584 -0.106 0.000 1.121 99 A CA -0.451 51.469 52.037 -0.195 0.000 0.836 99 A CB 0.638 19.533 19.000 -0.174 0.000 1.146 99 A HN 0.936 nan 8.150 nan 0.000 0.494 100 N N -0.308 118.338 118.700 -0.091 0.000 2.669 100 N HA -0.177 4.563 4.740 -0.000 0.000 0.266 100 N C 0.577 176.065 175.510 -0.037 0.000 1.024 100 N CA 0.504 53.522 53.050 -0.054 0.000 0.766 100 N CB -0.800 37.659 38.487 -0.047 0.000 0.898 100 N HN 1.395 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.803 122.820 -0.029 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 101 A CB 0.000 19.009 19.000 0.015 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486