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 3e3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPSKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKRMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 1.919 121.848 119.914 0.025 0.000 2.531 2 V HA 0.440 4.564 4.120 0.007 0.000 0.301 2 V C -0.353 175.817 176.094 0.126 0.000 1.034 2 V CA -0.851 61.523 62.300 0.122 0.000 0.865 2 V CB 1.981 33.946 31.823 0.236 0.000 0.995 2 V HN 0.724 nan 8.190 nan 0.000 0.424 3 K N 3.787 124.255 120.400 0.113 0.000 2.276 3 K HA 0.300 4.624 4.320 0.007 0.000 0.285 3 K C -0.145 176.499 176.600 0.073 0.000 1.062 3 K CA -0.584 55.749 56.287 0.077 0.000 0.918 3 K CB 0.624 33.156 32.500 0.053 0.000 1.055 3 K HN 0.550 nan 8.250 nan 0.000 0.477 4 Q N 3.722 123.554 119.800 0.054 0.000 2.297 4 Q HA 0.128 4.472 4.340 0.007 0.000 0.267 4 Q C -0.064 175.947 176.000 0.018 0.000 1.006 4 Q CA 0.072 55.892 55.803 0.027 0.000 0.896 4 Q CB 0.675 29.424 28.738 0.019 0.000 1.186 4 Q HN 0.500 nan 8.270 nan 0.000 0.392 5 I N 3.153 123.723 120.570 0.000 0.000 2.321 5 I HA 0.104 4.278 4.170 0.007 0.000 0.291 5 I C 1.042 177.152 176.117 -0.010 0.000 0.998 5 I CA -0.118 61.189 61.300 0.012 0.000 1.227 5 I CB 1.167 39.190 38.000 0.039 0.000 1.368 5 I HN 0.527 nan 8.210 nan 0.000 0.466 6 E N 3.572 123.776 120.200 0.005 0.000 2.498 6 E HA 0.115 4.469 4.350 0.007 0.000 0.203 6 E C 0.130 176.731 176.600 0.002 0.000 1.013 6 E CA 0.124 56.524 56.400 -0.001 0.000 0.927 6 E CB 0.799 30.502 29.700 0.005 0.000 1.012 6 E HN 0.693 nan 8.360 nan 0.000 0.482 7 S N -1.271 114.436 115.700 0.013 0.000 2.587 7 S HA 0.353 4.827 4.470 0.007 0.000 0.269 7 S C 0.484 175.111 174.600 0.046 0.000 1.154 7 S CA -0.831 57.380 58.200 0.018 0.000 0.824 7 S CB 1.964 65.177 63.200 0.021 0.000 1.118 7 S HN -0.177 nan 8.310 nan 0.000 0.462 8 K N 0.510 120.936 120.400 0.043 0.000 2.032 8 K HA -0.093 4.231 4.320 0.007 0.000 0.209 8 K C 1.909 178.580 176.600 0.119 0.000 1.048 8 K CA 1.990 58.330 56.287 0.089 0.000 0.927 8 K CB -0.739 31.797 32.500 0.060 0.000 0.712 8 K HN 0.678 nan 8.250 nan 0.000 0.441 9 T N 0.817 115.411 114.554 0.068 0.000 2.720 9 T HA -0.148 4.206 4.350 0.007 0.000 0.268 9 T C 1.855 176.583 174.700 0.047 0.000 1.037 9 T CA 1.461 63.589 62.100 0.047 0.000 1.144 9 T CB -0.176 68.709 68.868 0.029 0.000 0.864 9 T HN 0.372 nan 8.240 nan 0.000 0.444 10 A N 0.261 123.117 122.820 0.059 0.000 1.969 10 A HA 0.001 4.325 4.320 0.007 0.000 0.218 10 A C 1.968 179.599 177.584 0.078 0.000 1.169 10 A CA 1.217 53.285 52.037 0.052 0.000 0.635 10 A CB -0.816 18.212 19.000 0.047 0.000 0.810 10 A HN 0.535 nan 8.150 nan 0.000 0.445 11 F N 0.411 120.319 119.950 -0.071 0.000 2.113 11 F HA -0.116 4.421 4.527 0.016 0.000 0.297 11 F C 2.382 178.106 175.800 -0.126 0.000 1.103 11 F CA 2.084 60.017 58.000 -0.112 0.000 1.248 11 F CB -0.453 38.484 39.000 -0.106 0.000 0.999 11 F HN 0.300 nan 8.300 nan 0.000 0.475 12 Q N 0.665 120.432 119.800 -0.056 0.000 2.084 12 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 12 Q C 2.129 178.036 176.000 -0.154 0.000 0.978 12 Q CA 1.888 57.598 55.803 -0.155 0.000 0.844 12 Q CB -0.370 28.345 28.738 -0.039 0.000 0.898 12 Q HN 0.382 nan 8.270 nan 0.000 0.426 13 E N -0.072 120.075 120.200 -0.088 0.000 2.058 13 E HA -0.229 4.125 4.350 0.007 0.000 0.194 13 E C 1.870 178.403 176.600 -0.112 0.000 0.997 13 E CA 1.302 57.657 56.400 -0.076 0.000 0.801 13 E CB -0.447 29.230 29.700 -0.038 0.000 0.746 13 E HN 0.481 nan 8.360 nan 0.000 0.450 14 A N 1.414 124.149 122.820 -0.142 0.000 1.883 14 A HA -0.173 4.151 4.320 0.007 0.000 0.217 14 A C 2.427 179.871 177.584 -0.233 0.000 1.186 14 A CA 1.379 53.316 52.037 -0.167 0.000 0.624 14 A CB -0.833 18.066 19.000 -0.169 0.000 0.822 14 A HN 0.176 nan 8.150 nan 0.000 0.444 15 L N -0.559 120.434 121.223 -0.382 0.000 2.046 15 L HA -0.194 4.149 4.340 0.007 0.000 0.208 15 L C 2.027 178.778 176.870 -0.199 0.000 1.077 15 L CA 1.481 56.095 54.840 -0.377 0.000 0.747 15 L CB -0.735 40.979 42.059 -0.575 0.000 0.896 15 L HN 0.294 nan 8.230 nan 0.000 0.432 16 D N 0.313 120.615 120.400 -0.163 0.000 2.149 16 D HA -0.098 4.546 4.640 0.007 0.000 0.201 16 D C 2.240 178.497 176.300 -0.071 0.000 0.972 16 D CA 1.410 55.352 54.000 -0.096 0.000 0.835 16 D CB -0.029 40.725 40.800 -0.077 0.000 0.966 16 D HN 0.288 nan 8.370 nan 0.000 0.476 17 A N 0.806 123.581 122.820 -0.075 0.000 2.066 17 A HA 0.108 4.431 4.320 0.007 0.000 0.218 17 A C 2.188 179.745 177.584 -0.046 0.000 1.157 17 A CA 1.390 53.396 52.037 -0.052 0.000 0.670 17 A CB -0.403 18.569 19.000 -0.047 0.000 0.804 17 A HN 0.196 nan 8.150 nan 0.000 0.453 18 A N -1.073 121.711 122.820 -0.061 0.000 2.172 18 A HA 0.364 4.688 4.320 0.007 0.000 0.216 18 A C 1.959 179.527 177.584 -0.028 0.000 1.154 18 A CA 1.572 53.581 52.037 -0.046 0.000 0.701 18 A CB -1.160 17.802 19.000 -0.063 0.000 0.789 18 A HN 1.922 nan 8.150 nan 0.000 0.465 19 G N 0.590 109.373 108.800 -0.028 0.000 2.583 19 G HA2 -0.417 3.547 3.960 0.007 0.000 0.292 19 G HA3 -0.417 3.547 3.960 0.007 0.000 0.292 19 G C 0.421 175.316 174.900 -0.007 0.000 1.203 19 G CA 0.939 46.030 45.100 -0.015 0.000 0.987 19 G HN 0.972 nan 8.290 nan 0.000 0.554 20 D N 1.228 121.628 120.400 0.000 0.000 2.339 20 D HA 0.168 4.812 4.640 0.007 0.000 0.217 20 D C 0.910 177.216 176.300 0.011 0.000 1.050 20 D CA 0.526 54.530 54.000 0.008 0.000 0.856 20 D CB -0.043 40.762 40.800 0.009 0.000 0.922 20 D HN 0.675 nan 8.370 nan 0.000 0.518 21 K N 0.163 120.567 120.400 0.005 0.000 2.319 21 K HA 0.150 4.474 4.320 0.007 0.000 0.265 21 K C -0.007 176.597 176.600 0.006 0.000 1.000 21 K CA -0.868 55.422 56.287 0.006 0.000 0.943 21 K CB 0.835 33.336 32.500 0.000 0.000 0.950 21 K HN 0.058 nan 8.250 nan 0.000 0.485 22 L N 2.818 124.043 121.223 0.003 0.000 2.540 22 L HA 0.004 4.348 4.340 0.007 0.000 0.276 22 L C -0.921 175.921 176.870 -0.047 0.000 1.212 22 L CA 0.463 55.305 54.840 0.004 0.000 0.893 22 L CB 0.605 42.659 42.059 -0.009 0.000 1.138 22 L HN 0.248 nan 8.230 nan 0.000 0.491 23 V N 6.133 126.052 119.914 0.008 0.000 2.417 23 V HA 0.430 4.554 4.120 0.007 0.000 0.291 23 V C -0.384 175.690 176.094 -0.034 0.000 1.024 23 V CA -0.719 61.557 62.300 -0.039 0.000 0.861 23 V CB 1.723 33.550 31.823 0.006 0.000 0.985 23 V HN 0.522 nan 8.190 nan 0.000 0.436 24 V N 5.681 125.440 119.914 -0.258 0.000 2.370 24 V HA 0.500 4.623 4.120 0.007 0.000 0.283 24 V C -0.208 175.885 176.094 -0.002 0.000 1.023 24 V CA -0.604 61.513 62.300 -0.307 0.000 0.857 24 V CB 1.733 33.228 31.823 -0.546 0.000 0.985 24 V HN 0.595 nan 8.190 nan 0.000 0.443 25 V N 3.479 123.381 119.914 -0.020 0.000 2.409 25 V HA 0.398 4.522 4.120 0.007 0.000 0.291 25 V C -0.450 175.476 176.094 -0.280 0.000 1.020 25 V CA -0.514 61.737 62.300 -0.082 0.000 0.848 25 V CB 1.822 33.586 31.823 -0.098 0.000 0.990 25 V HN 0.931 nan 8.190 nan 0.000 0.430 26 D N 4.282 124.394 120.400 -0.480 0.000 2.359 26 D HA 0.338 4.982 4.640 0.007 0.000 0.230 26 D C -0.792 175.082 176.300 -0.709 0.000 1.118 26 D CA -0.297 53.223 54.000 -0.800 0.000 0.844 26 D CB 0.591 40.582 40.800 -1.348 0.000 1.059 26 D HN 0.272 nan 8.370 nan 0.000 0.493 27 F N 2.761 122.389 119.950 -0.537 0.000 2.390 27 F HA 0.283 4.808 4.527 -0.004 0.000 0.361 27 F C 1.109 176.650 175.800 -0.432 0.000 1.124 27 F CA -0.370 57.395 58.000 -0.392 0.000 1.149 27 F CB 0.989 39.794 39.000 -0.326 0.000 1.160 27 F HN 0.225 nan 8.300 nan 0.000 0.501 28 S N 2.274 117.846 115.700 -0.214 0.000 2.671 28 S HA 0.972 5.446 4.470 0.007 0.000 0.299 28 S C -0.866 173.562 174.600 -0.287 0.000 1.116 28 S CA -0.913 57.119 58.200 -0.279 0.000 0.912 28 S CB 2.101 65.140 63.200 -0.269 0.000 1.130 28 S HN 0.789 nan 8.310 nan 0.000 0.501 29 A N 0.348 122.909 122.820 -0.433 0.000 2.455 29 A HA 0.677 5.001 4.320 0.007 0.000 0.300 29 A C 0.568 177.775 177.584 -0.629 0.000 1.040 29 A CA -0.664 50.976 52.037 -0.661 0.000 0.697 29 A CB 0.964 19.179 19.000 -1.309 0.000 1.265 29 A HN 0.776 nan 8.150 nan 0.000 0.407 30 T N 1.613 115.903 114.554 -0.440 0.000 2.788 30 T HA -0.109 4.245 4.350 0.007 0.000 0.268 30 T C 1.421 176.020 174.700 -0.169 0.000 1.044 30 T CA 2.092 64.069 62.100 -0.204 0.000 1.139 30 T CB -0.228 68.621 68.868 -0.031 0.000 0.867 30 T HN 0.865 nan 8.240 nan 0.000 0.454 31 W N 0.260 121.553 121.300 -0.011 0.000 3.047 31 W HA 0.365 5.018 4.660 -0.011 0.000 0.250 31 W C 0.597 177.112 176.519 -0.006 0.000 1.314 31 W CA -0.980 56.361 57.345 -0.007 0.000 1.540 31 W CB -1.217 28.238 29.460 -0.009 0.000 1.127 31 W HN 0.137 nan 8.180 nan 0.000 0.679 32 C N 3.856 122.912 119.300 -0.406 0.000 2.256 32 C HA 0.533 4.997 4.460 0.007 0.000 0.333 32 C C 2.253 177.167 174.990 -0.126 0.000 1.183 32 C CA 0.463 59.303 59.018 -0.296 0.000 1.692 32 C CB -0.319 27.052 27.740 -0.614 0.000 2.274 32 C HN 0.508 nan 8.230 nan 0.000 0.509 33 G N 6.990 115.782 108.800 -0.012 0.000 2.553 33 G HA2 -0.187 3.777 3.960 0.007 0.000 0.218 33 G HA3 -0.187 3.777 3.960 0.007 0.000 0.218 33 G C -0.692 174.202 174.900 -0.010 0.000 1.195 33 G CA 1.352 46.454 45.100 0.003 0.000 0.779 33 G HN 0.637 nan 8.290 nan 0.000 0.577 34 P HA -0.008 nan 4.420 nan 0.000 0.218 34 P C 2.227 179.522 177.300 -0.008 0.000 1.148 34 P CA 1.494 64.598 63.100 0.006 0.000 0.822 34 P CB -0.047 31.662 31.700 0.014 0.000 0.784 35 S N -0.299 115.351 115.700 -0.083 0.000 2.356 35 S HA -0.179 4.295 4.470 0.007 0.000 0.223 35 S C 1.923 176.493 174.600 -0.050 0.000 1.032 35 S CA 1.203 59.335 58.200 -0.114 0.000 1.005 35 S CB -0.681 62.378 63.200 -0.235 0.000 0.867 35 S HN 0.212 nan 8.310 nan 0.000 0.449 36 K N 1.019 121.392 120.400 -0.046 0.000 2.097 36 K HA 0.011 4.335 4.320 0.007 0.000 0.205 36 K C 1.996 178.619 176.600 0.038 0.000 1.050 36 K CA 1.138 57.421 56.287 -0.008 0.000 0.938 36 K CB -0.282 32.211 32.500 -0.013 0.000 0.718 36 K HN 0.368 nan 8.250 nan 0.000 0.442 37 M N 0.211 119.838 119.600 0.044 0.000 2.213 37 M HA -0.103 4.381 4.480 0.007 0.000 0.263 37 M C 2.182 178.550 176.300 0.113 0.000 1.062 37 M CA 1.293 56.633 55.300 0.066 0.000 1.105 37 M CB -0.066 32.565 32.600 0.051 0.000 1.385 37 M HN 0.113 nan 8.290 nan 0.000 0.417 38 I N -0.408 120.254 120.570 0.154 0.000 3.860 38 I HA -0.087 4.086 4.170 0.007 0.000 0.319 38 I C 2.147 178.462 176.117 0.331 0.000 1.279 38 I CA 0.312 61.773 61.300 0.269 0.000 1.220 38 I CB -0.080 38.133 38.000 0.356 0.000 1.027 38 I HN 0.151 nan 8.210 nan 0.000 0.428 39 K N 1.484 122.016 120.400 0.220 0.000 2.026 39 K HA -0.134 4.190 4.320 0.007 0.000 0.208 39 K C -0.646 176.112 176.600 0.263 0.000 1.048 39 K CA 1.643 58.062 56.287 0.221 0.000 0.929 39 K CB -0.885 31.682 32.500 0.111 0.000 0.713 39 K HN 0.242 nan 8.250 nan 0.000 0.439 40 P HA -0.165 nan 4.420 nan 0.000 0.215 40 P C 1.115 178.568 177.300 0.255 0.000 1.153 40 P CA 1.050 64.265 63.100 0.193 0.000 0.853 40 P CB -0.077 31.714 31.700 0.152 0.000 0.788 41 F N -0.883 119.157 119.950 0.150 0.000 2.102 41 F HA -0.180 4.350 4.527 0.006 0.000 0.298 41 F C 2.148 178.041 175.800 0.154 0.000 1.105 41 F CA 1.242 59.323 58.000 0.136 0.000 1.239 41 F CB -1.035 38.047 39.000 0.137 0.000 0.991 41 F HN -0.203 nan 8.300 nan 0.000 0.474 42 F N 0.312 120.317 119.950 0.091 0.000 2.095 42 F HA -0.260 4.272 4.527 0.008 0.000 0.298 42 F C 2.940 178.638 175.800 -0.170 0.000 1.104 42 F CA 2.374 60.372 58.000 -0.002 0.000 1.232 42 F CB -1.000 38.122 39.000 0.202 0.000 0.987 42 F HN 0.131 nan 8.300 nan 0.000 0.475 43 H N -0.651 118.392 119.070 -0.045 0.000 2.353 43 H HA -0.123 4.437 4.556 0.005 0.000 0.300 43 H C 2.253 177.392 175.328 -0.315 0.000 1.090 43 H CA 1.779 57.716 56.048 -0.186 0.000 1.327 43 H CB -0.128 29.612 29.762 -0.036 0.000 1.383 43 H HN 0.268 nan 8.280 nan 0.000 0.508 44 S N 0.647 116.233 115.700 -0.191 0.000 2.368 44 S HA -0.107 4.367 4.470 0.007 0.000 0.225 44 S C 2.524 176.865 174.600 -0.431 0.000 1.030 44 S CA 0.930 58.986 58.200 -0.241 0.000 0.999 44 S CB -0.261 62.863 63.200 -0.126 0.000 0.844 44 S HN 0.324 nan 8.310 nan 0.000 0.459 45 L N 1.762 122.619 121.223 -0.611 0.000 2.042 45 L HA -0.172 4.172 4.340 0.007 0.000 0.210 45 L C 2.807 179.151 176.870 -0.875 0.000 1.076 45 L CA 1.555 56.041 54.840 -0.590 0.000 0.749 45 L CB -0.866 40.812 42.059 -0.636 0.000 0.893 45 L HN 0.466 nan 8.230 nan 0.000 0.432 46 S N -0.556 114.254 115.700 -1.482 0.000 2.400 46 S HA -0.214 4.260 4.470 0.007 0.000 0.232 46 S C 1.673 175.883 174.600 -0.649 0.000 1.025 46 S CA 1.352 58.619 58.200 -1.556 0.000 0.993 46 S CB -0.346 62.123 63.200 -1.218 0.000 0.808 46 S HN 0.523 nan 8.310 nan 0.000 0.478 47 E N 1.148 121.028 120.200 -0.533 0.000 2.158 47 E HA -0.055 4.299 4.350 0.007 0.000 0.191 47 E C 2.119 178.584 176.600 -0.224 0.000 0.982 47 E CA 0.954 57.166 56.400 -0.313 0.000 0.823 47 E CB -0.110 29.435 29.700 -0.257 0.000 0.766 47 E HN 0.735 nan 8.360 nan 0.000 0.468 48 K N 0.593 120.844 120.400 -0.249 0.000 2.067 48 K HA -0.064 4.260 4.320 0.007 0.000 0.203 48 K C 0.282 176.701 176.600 -0.301 0.000 1.048 48 K CA 0.645 56.765 56.287 -0.279 0.000 0.954 48 K CB 0.080 32.368 32.500 -0.354 0.000 0.737 48 K HN -0.004 nan 8.250 nan 0.000 0.444 49 Y N 2.303 122.556 120.300 -0.079 0.000 2.667 49 Y HA 0.059 4.613 4.550 0.007 0.000 0.340 49 Y C 1.202 177.147 175.900 0.074 0.000 1.303 49 Y CA -0.295 57.839 58.100 0.056 0.000 1.769 49 Y CB 0.339 38.935 38.460 0.227 0.000 1.804 49 Y HN 0.211 nan 8.280 nan 0.000 0.451 50 S N -1.053 114.690 115.700 0.071 0.000 2.474 50 S HA -0.196 4.278 4.470 0.007 0.000 0.235 50 S C 1.431 176.079 174.600 0.079 0.000 0.997 50 S CA 1.052 59.281 58.200 0.049 0.000 0.949 50 S CB -0.110 63.084 63.200 -0.009 0.000 0.766 50 S HN 0.744 nan 8.310 nan 0.000 0.517 51 N N 0.672 119.437 118.700 0.108 0.000 2.322 51 N HA 0.155 4.899 4.740 0.007 0.000 0.194 51 N C -0.826 174.741 175.510 0.095 0.000 1.126 51 N CA 0.027 53.130 53.050 0.088 0.000 0.845 51 N CB 0.451 38.986 38.487 0.079 0.000 0.976 51 N HN 0.214 nan 8.380 nan 0.000 0.475 52 V N 1.992 121.991 119.914 0.142 0.000 2.735 52 V HA 0.420 4.544 4.120 0.007 0.000 0.310 52 V C -0.314 175.795 176.094 0.024 0.000 1.061 52 V CA -0.871 61.451 62.300 0.038 0.000 0.913 52 V CB 2.299 34.120 31.823 -0.004 0.000 1.005 52 V HN -0.015 nan 8.190 nan 0.000 0.428 53 I N 3.825 124.327 120.570 -0.114 0.000 2.315 53 I HA 0.438 4.612 4.170 0.007 0.000 0.291 53 I C -0.576 175.419 176.117 -0.204 0.000 1.006 53 I CA -0.310 60.956 61.300 -0.057 0.000 1.265 53 I CB 0.663 38.632 38.000 -0.051 0.000 1.387 53 I HN 0.378 nan 8.210 nan 0.000 0.475 54 F N 6.645 126.556 119.950 -0.064 0.000 2.444 54 F HA 0.598 5.128 4.527 0.004 0.000 0.342 54 F C 0.165 176.004 175.800 0.065 0.000 1.121 54 F CA -0.495 57.468 58.000 -0.061 0.000 0.997 54 F CB 1.401 40.200 39.000 -0.335 0.000 1.130 54 F HN 0.152 nan 8.300 nan 0.000 0.454 55 L N 2.122 123.526 121.223 0.302 0.000 2.354 55 L HA 0.621 4.965 4.340 0.007 0.000 0.264 55 L C -0.798 176.179 176.870 0.179 0.000 1.008 55 L CA -0.940 54.014 54.840 0.190 0.000 0.819 55 L CB 2.517 44.623 42.059 0.078 0.000 1.339 55 L HN 0.532 nan 8.230 nan 0.000 0.420 56 E N 1.070 121.302 120.200 0.053 0.000 2.210 56 E HA 0.554 4.908 4.350 0.007 0.000 0.266 56 E C -1.859 174.627 176.600 -0.190 0.000 0.883 56 E CA -0.627 55.709 56.400 -0.106 0.000 0.761 56 E CB 2.359 32.045 29.700 -0.024 0.000 1.156 56 E HN 0.334 nan 8.360 nan 0.000 0.412 57 V N 4.904 124.600 119.914 -0.363 0.000 2.350 57 V HA 0.154 4.278 4.120 0.007 0.000 0.285 57 V C -0.247 175.736 176.094 -0.185 0.000 1.014 57 V CA -0.858 61.258 62.300 -0.307 0.000 0.831 57 V CB 1.343 32.855 31.823 -0.519 0.000 1.000 57 V HN 0.739 nan 8.190 nan 0.000 0.433 58 D N 3.826 124.159 120.400 -0.112 0.000 2.348 58 D HA 0.080 4.724 4.640 0.007 0.000 0.253 58 D C 1.183 177.464 176.300 -0.032 0.000 1.161 58 D CA -0.180 53.772 54.000 -0.081 0.000 0.876 58 D CB 2.240 43.004 40.800 -0.061 0.000 1.160 58 D HN 0.440 nan 8.370 nan 0.000 0.459 59 V N 1.461 121.363 119.914 -0.019 0.000 2.970 59 V HA -0.078 4.046 4.120 0.007 0.000 0.260 59 V C 1.143 177.270 176.094 0.055 0.000 1.100 59 V CA 1.080 63.395 62.300 0.026 0.000 1.122 59 V CB -0.112 31.724 31.823 0.021 0.000 0.721 59 V HN 0.369 nan 8.190 nan 0.000 0.483 60 D N 0.523 120.968 120.400 0.074 0.000 2.259 60 D HA -0.061 4.583 4.640 0.007 0.000 0.216 60 D C 1.797 178.127 176.300 0.050 0.000 0.961 60 D CA 1.481 55.540 54.000 0.098 0.000 0.878 60 D CB -0.173 40.728 40.800 0.169 0.000 1.009 60 D HN 0.511 nan 8.370 nan 0.000 0.490 61 D N -0.337 120.082 120.400 0.030 0.000 2.312 61 D HA -0.090 4.554 4.640 0.007 0.000 0.211 61 D C 0.070 176.372 176.300 0.002 0.000 0.964 61 D CA 0.406 54.414 54.000 0.014 0.000 0.877 61 D CB 0.161 40.964 40.800 0.004 0.000 0.924 61 D HN 0.042 nan 8.370 nan 0.000 0.515 62 C N 1.493 120.791 119.300 -0.003 0.000 3.181 62 C HA 0.228 4.692 4.460 0.007 0.000 0.216 62 C C 1.269 176.249 174.990 -0.017 0.000 1.834 62 C CA -0.742 58.265 59.018 -0.018 0.000 1.208 62 C CB -0.780 26.936 27.740 -0.041 0.000 2.103 62 C HN 0.187 nan 8.230 nan 0.000 0.579 63 Q N 1.680 121.478 119.800 -0.003 0.000 2.124 63 Q HA -0.167 4.177 4.340 0.007 0.000 0.202 63 Q C 1.711 177.698 176.000 -0.022 0.000 0.977 63 Q CA 2.742 58.543 55.803 -0.003 0.000 0.850 63 Q CB 0.089 28.832 28.738 0.008 0.000 0.901 63 Q HN 0.936 nan 8.270 nan 0.000 0.429 64 D N -0.572 119.814 120.400 -0.023 0.000 2.149 64 D HA -0.137 4.507 4.640 0.007 0.000 0.198 64 D C 1.954 178.223 176.300 -0.051 0.000 0.990 64 D CA 1.209 55.192 54.000 -0.028 0.000 0.839 64 D CB -0.749 40.042 40.800 -0.015 0.000 0.948 64 D HN 0.159 nan 8.370 nan 0.000 0.460 65 V N 1.275 121.141 119.914 -0.080 0.000 2.307 65 V HA -0.171 3.953 4.120 0.007 0.000 0.245 65 V C 2.860 178.886 176.094 -0.113 0.000 1.045 65 V CA 1.760 63.960 62.300 -0.166 0.000 1.024 65 V CB -1.026 30.603 31.823 -0.323 0.000 0.651 65 V HN 0.394 nan 8.190 nan 0.000 0.449 66 A N -0.724 122.066 122.820 -0.049 0.000 1.917 66 A HA -0.276 4.048 4.320 0.007 0.000 0.219 66 A C 2.551 180.015 177.584 -0.200 0.000 1.182 66 A CA 2.495 54.445 52.037 -0.145 0.000 0.633 66 A CB -0.847 18.115 19.000 -0.064 0.000 0.819 66 A HN 0.466 nan 8.150 nan 0.000 0.448 67 S N -0.255 115.380 115.700 -0.109 0.000 2.348 67 S HA -0.205 4.269 4.470 0.007 0.000 0.221 67 S C 2.061 176.617 174.600 -0.074 0.000 1.033 67 S CA 1.620 59.769 58.200 -0.084 0.000 1.010 67 S CB -0.467 62.705 63.200 -0.048 0.000 0.891 67 S HN 0.810 nan 8.310 nan 0.000 0.442 68 E N -0.566 119.603 120.200 -0.052 0.000 2.209 68 E HA -0.146 4.208 4.350 0.007 0.000 0.196 68 E C 1.574 178.171 176.600 -0.005 0.000 0.993 68 E CA 1.439 57.831 56.400 -0.012 0.000 0.819 68 E CB -0.494 29.218 29.700 0.019 0.000 0.745 68 E HN 0.508 nan 8.360 nan 0.000 0.477 69 C N 1.284 120.545 119.300 -0.066 0.000 2.697 69 C HA 0.183 4.647 4.460 0.007 0.000 0.267 69 C C 0.100 174.994 174.990 -0.159 0.000 1.278 69 C CA 0.035 59.012 59.018 -0.067 0.000 1.708 69 C CB -1.286 26.368 27.740 -0.144 0.000 1.860 69 C HN 0.488 nan 8.230 nan 0.000 0.589 70 E N -0.571 119.541 120.200 -0.148 0.000 2.476 70 E HA -0.168 4.186 4.350 0.007 0.000 0.251 70 E C -0.207 176.276 176.600 -0.195 0.000 1.130 70 E CA -0.032 56.290 56.400 -0.131 0.000 0.736 70 E CB -1.568 28.089 29.700 -0.071 0.000 1.298 70 E HN 0.479 nan 8.360 nan 0.000 0.400 71 V N 0.872 120.599 119.914 -0.311 0.000 2.521 71 V HA -0.027 4.097 4.120 0.007 0.000 0.286 71 V C 1.375 177.352 176.094 -0.193 0.000 1.034 71 V CA 0.877 62.963 62.300 -0.357 0.000 1.045 71 V CB 1.160 32.640 31.823 -0.571 0.000 0.974 71 V HN 0.251 nan 8.190 nan 0.000 0.480 72 K N 3.975 124.289 120.400 -0.143 0.000 2.402 72 K HA 0.396 4.720 4.320 0.007 0.000 0.203 72 K C 0.448 177.020 176.600 -0.046 0.000 1.077 72 K CA -0.108 56.134 56.287 -0.075 0.000 1.051 72 K CB 0.828 33.296 32.500 -0.052 0.000 0.907 72 K HN 0.536 nan 8.250 nan 0.000 0.554 73 R N 0.027 120.484 120.500 -0.072 0.000 2.690 73 R HA 0.404 4.747 4.340 0.007 0.000 0.269 73 R C -1.709 174.526 176.300 -0.108 0.000 1.037 73 R CA -0.654 55.416 56.100 -0.049 0.000 0.877 73 R CB 1.510 31.790 30.300 -0.033 0.000 1.255 73 R HN -0.111 nan 8.270 nan 0.000 0.467 74 M N 2.004 121.532 119.600 -0.120 0.000 2.518 74 M HA 0.456 4.940 4.480 0.007 0.000 0.300 74 M C -2.423 173.771 176.300 -0.175 0.000 1.175 74 M CA -2.186 52.992 55.300 -0.203 0.000 0.890 74 M CB 1.689 34.122 32.600 -0.278 0.000 1.710 74 M HN 0.296 nan 8.290 nan 0.000 0.453 75 P HA 0.259 nan 4.420 nan 0.000 0.271 75 P C -0.954 176.057 177.300 -0.482 0.000 1.216 75 P CA -0.212 62.635 63.100 -0.423 0.000 0.776 75 P CB 0.432 31.841 31.700 -0.486 0.000 0.881 76 T N 2.956 117.171 114.554 -0.565 0.000 2.812 76 T HA 0.510 4.864 4.350 0.007 0.000 0.282 76 T C -0.680 173.652 174.700 -0.613 0.000 0.990 76 T CA -0.098 61.725 62.100 -0.461 0.000 0.960 76 T CB 0.214 68.924 68.868 -0.263 0.000 0.948 76 T HN 0.064 nan 8.240 nan 0.000 0.438 77 F N 2.606 122.354 119.950 -0.335 0.000 2.388 77 F HA 0.445 4.979 4.527 0.011 0.000 0.358 77 F C 0.857 176.479 175.800 -0.296 0.000 1.122 77 F CA -0.876 56.874 58.000 -0.416 0.000 1.056 77 F CB 1.166 39.777 39.000 -0.649 0.000 1.155 77 F HN 0.322 nan 8.300 nan 0.000 0.461 78 Q N 2.768 122.557 119.800 -0.018 0.000 2.266 78 Q HA 0.602 4.946 4.340 0.007 0.000 0.261 78 Q C -1.453 174.367 176.000 -0.300 0.000 0.985 78 Q CA -0.826 54.988 55.803 0.019 0.000 0.873 78 Q CB 2.247 31.183 28.738 0.329 0.000 1.306 78 Q HN 0.463 nan 8.270 nan 0.000 0.447 79 F N 1.415 121.272 119.950 -0.155 0.000 2.507 79 F HA 0.546 5.080 4.527 0.011 0.000 0.325 79 F C -0.706 174.852 175.800 -0.403 0.000 1.116 79 F CA -0.630 57.303 58.000 -0.113 0.000 0.930 79 F CB 1.030 40.001 39.000 -0.048 0.000 1.146 79 F HN 0.369 nan 8.300 nan 0.000 0.447 80 F N 1.547 121.582 119.950 0.141 0.000 2.576 80 F HA 0.649 5.181 4.527 0.009 0.000 0.313 80 F C -0.424 175.394 175.800 0.029 0.000 1.078 80 F CA -1.051 56.988 58.000 0.064 0.000 0.921 80 F CB 2.417 41.409 39.000 -0.013 0.000 1.232 80 F HN 0.194 nan 8.300 nan 0.000 0.459 81 K N 1.719 122.233 120.400 0.190 0.000 2.535 81 K HA 0.338 4.662 4.320 0.007 0.000 0.250 81 K C -0.867 175.785 176.600 0.087 0.000 0.948 81 K CA -1.027 55.323 56.287 0.106 0.000 0.796 81 K CB 2.106 34.645 32.500 0.064 0.000 1.216 81 K HN 0.571 nan 8.250 nan 0.000 0.432 82 K N 0.917 121.349 120.400 0.053 0.000 3.077 82 K HA -0.275 4.049 4.320 0.007 0.000 0.264 82 K C 0.585 177.211 176.600 0.043 0.000 1.008 82 K CA 0.756 57.062 56.287 0.032 0.000 0.740 82 K CB -1.535 30.981 32.500 0.028 0.000 1.273 82 K HN 1.201 nan 8.250 nan 0.000 0.477 83 G N -0.900 107.930 108.800 0.050 0.000 2.184 83 G HA2 -0.323 3.640 3.960 0.007 0.000 0.264 83 G HA3 -0.323 3.640 3.960 0.007 0.000 0.264 83 G C -0.177 174.831 174.900 0.180 0.000 0.975 83 G CA 0.526 45.652 45.100 0.043 0.000 0.642 83 G HN 0.275 nan 8.290 nan 0.000 0.536 84 Q N 0.116 120.043 119.800 0.212 0.000 2.293 84 Q HA 0.499 4.843 4.340 0.007 0.000 0.261 84 Q C 0.197 176.301 176.000 0.173 0.000 0.960 84 Q CA -0.673 55.249 55.803 0.198 0.000 0.882 84 Q CB 1.625 30.420 28.738 0.096 0.000 1.275 84 Q HN 0.472 nan 8.270 nan 0.000 0.445 85 K N 1.244 121.671 120.400 0.045 0.000 2.416 85 K HA 0.125 4.449 4.320 0.007 0.000 0.283 85 K C 0.563 177.062 176.600 -0.169 0.000 1.037 85 K CA 0.094 56.156 56.287 -0.374 0.000 0.995 85 K CB 0.341 32.632 32.500 -0.348 0.000 0.938 85 K HN 0.483 nan 8.250 nan 0.000 0.475 86 V N 0.630 120.448 119.914 -0.160 0.000 3.346 86 V HA 0.503 4.627 4.120 0.007 0.000 0.309 86 V C 0.273 176.351 176.094 -0.027 0.000 1.457 86 V CA 0.220 62.490 62.300 -0.050 0.000 1.069 86 V CB 0.263 32.079 31.823 -0.012 0.000 0.944 86 V HN 0.755 nan 8.190 nan 0.000 0.449 87 G N -0.169 108.640 108.800 0.014 0.000 2.519 87 G HA2 0.590 4.554 3.960 0.007 0.000 0.292 87 G HA3 0.590 4.554 3.960 0.007 0.000 0.292 87 G C -1.903 173.170 174.900 0.288 0.000 1.507 87 G CA -0.136 45.024 45.100 0.101 0.000 0.806 87 G HN 0.400 nan 8.290 nan 0.000 0.523 88 E N -0.670 119.717 120.200 0.312 0.000 2.422 88 E HA 0.593 4.947 4.350 0.007 0.000 0.289 88 E C -1.690 175.147 176.600 0.397 0.000 0.985 88 E CA -0.903 55.692 56.400 0.324 0.000 0.812 88 E CB 1.880 31.658 29.700 0.130 0.000 1.226 88 E HN 0.986 nan 8.360 nan 0.000 0.419 89 F N 0.631 120.769 119.950 0.312 0.000 2.711 89 F HA 0.778 5.312 4.527 0.011 0.000 0.313 89 F C -1.182 174.764 175.800 0.243 0.000 1.141 89 F CA -0.747 57.391 58.000 0.229 0.000 0.941 89 F CB 1.268 40.396 39.000 0.213 0.000 1.349 89 F HN 0.312 nan 8.300 nan 0.000 0.464 90 S N 0.220 116.094 115.700 0.290 0.000 2.600 90 S HA 0.982 5.456 4.470 0.007 0.000 0.300 90 S C -0.386 174.419 174.600 0.341 0.000 1.087 90 S CA -0.458 57.831 58.200 0.148 0.000 0.965 90 S CB 1.209 64.433 63.200 0.039 0.000 1.089 90 S HN 2.515 nan 8.310 nan 0.000 0.496 91 G N -0.257 108.689 108.800 0.244 0.000 2.640 91 G HA2 0.470 4.434 3.960 0.007 0.000 0.686 91 G HA3 0.470 4.434 3.960 0.007 0.000 0.686 91 G C -0.162 174.973 174.900 0.391 0.000 1.229 91 G CA -0.537 44.724 45.100 0.268 0.000 0.796 91 G HN 1.757 nan 8.290 nan 0.000 0.654 92 A N 1.265 124.245 122.820 0.267 0.000 3.048 92 A HA 0.482 4.806 4.320 0.007 0.000 0.264 92 A C 0.721 178.446 177.584 0.236 0.000 1.796 92 A CA 0.157 52.368 52.037 0.290 0.000 1.445 92 A CB -0.389 18.713 19.000 0.170 0.000 1.074 92 A HN 0.911 nan 8.150 nan 0.000 0.621 93 N N 1.207 120.097 118.700 0.317 0.000 2.609 93 N HA 0.164 4.908 4.740 0.007 0.000 0.234 93 N C 0.748 176.322 175.510 0.107 0.000 1.001 93 N CA -0.216 52.932 53.050 0.163 0.000 0.926 93 N CB 0.643 39.212 38.487 0.137 0.000 1.130 93 N HN 0.474 nan 8.380 nan 0.000 0.510 94 K N 1.736 122.110 120.400 -0.044 0.000 2.063 94 K HA -0.164 4.160 4.320 0.007 0.000 0.208 94 K C 0.866 177.442 176.600 -0.040 0.000 1.048 94 K CA 1.535 57.687 56.287 -0.224 0.000 0.928 94 K CB 0.332 32.312 32.500 -0.867 0.000 0.713 94 K HN 0.432 nan 8.250 nan 0.000 0.442 95 E N 0.899 121.052 120.200 -0.077 0.000 2.047 95 E HA -0.161 4.193 4.350 0.007 0.000 0.191 95 E C 1.850 178.428 176.600 -0.037 0.000 0.987 95 E CA 1.214 57.596 56.400 -0.030 0.000 0.799 95 E CB 0.006 29.673 29.700 -0.055 0.000 0.752 95 E HN 0.159 nan 8.360 nan 0.000 0.449 96 K N 0.214 120.539 120.400 -0.124 0.000 2.057 96 K HA -0.162 4.162 4.320 0.007 0.000 0.207 96 K C 1.984 178.447 176.600 -0.227 0.000 1.049 96 K CA 0.853 56.946 56.287 -0.323 0.000 0.931 96 K CB -0.167 31.940 32.500 -0.654 0.000 0.714 96 K HN 0.047 nan 8.250 nan 0.000 0.440 97 L N 1.904 123.183 121.223 0.092 0.000 1.970 97 L HA -0.201 4.143 4.340 0.007 0.000 0.212 97 L C 2.165 179.172 176.870 0.229 0.000 1.071 97 L CA 2.037 57.079 54.840 0.338 0.000 0.751 97 L CB -0.768 41.429 42.059 0.228 0.000 0.889 97 L HN 0.311 nan 8.230 nan 0.000 0.432 98 E N -0.895 119.451 120.200 0.242 0.000 2.085 98 E HA -0.250 4.104 4.350 0.007 0.000 0.194 98 E C 2.078 178.721 176.600 0.070 0.000 0.994 98 E CA 1.232 57.743 56.400 0.185 0.000 0.801 98 E CB -0.200 29.683 29.700 0.305 0.000 0.743 98 E HN 0.619 nan 8.360 nan 0.000 0.453 99 A N 0.207 123.043 122.820 0.027 0.000 1.883 99 A HA -0.202 4.122 4.320 0.007 0.000 0.217 99 A C 2.399 179.924 177.584 -0.098 0.000 1.186 99 A CA 2.202 54.218 52.037 -0.036 0.000 0.624 99 A CB -1.041 17.914 19.000 -0.075 0.000 0.822 99 A HN 0.351 nan 8.150 nan 0.000 0.444 100 T N 0.297 114.761 114.554 -0.149 0.000 2.746 100 T HA -0.082 4.272 4.350 0.007 0.000 0.267 100 T C 1.788 176.287 174.700 -0.335 0.000 1.039 100 T CA 1.459 63.370 62.100 -0.315 0.000 1.142 100 T CB -0.437 68.158 68.868 -0.456 0.000 0.866 100 T HN 0.424 nan 8.240 nan 0.000 0.444 101 I N 1.694 122.164 120.570 -0.166 0.000 2.163 101 I HA -0.219 3.955 4.170 0.007 0.000 0.243 101 I C 2.410 178.435 176.117 -0.154 0.000 1.085 101 I CA 1.045 62.246 61.300 -0.165 0.000 1.347 101 I CB -0.374 37.431 38.000 -0.325 0.000 1.044 101 I HN 0.167 nan 8.210 nan 0.000 0.408 102 N N 0.637 119.285 118.700 -0.087 0.000 2.244 102 N HA -0.155 4.589 4.740 0.007 0.000 0.183 102 N C 1.686 177.180 175.510 -0.027 0.000 1.016 102 N CA 1.125 54.176 53.050 0.003 0.000 0.866 102 N CB -0.166 38.354 38.487 0.055 0.000 0.980 102 N HN 0.470 nan 8.380 nan 0.000 0.430 103 E N -0.048 120.106 120.200 -0.078 0.000 2.208 103 E HA 0.043 4.397 4.350 0.007 0.000 0.193 103 E C 1.258 177.807 176.600 -0.086 0.000 0.988 103 E CA 0.522 56.871 56.400 -0.084 0.000 0.828 103 E CB 0.177 29.807 29.700 -0.118 0.000 0.763 103 E HN 0.309 nan 8.360 nan 0.000 0.478 104 L N 0.574 121.732 121.223 -0.108 0.000 2.664 104 L HA 0.140 4.484 4.340 0.007 0.000 0.233 104 L C 0.893 177.742 176.870 -0.035 0.000 1.113 104 L CA -0.362 54.427 54.840 -0.084 0.000 0.896 104 L CB 0.398 42.379 42.059 -0.131 0.000 1.163 104 L HN -0.017 nan 8.230 nan 0.000 0.497 105 V N 0.000 119.901 119.914 -0.022 0.000 2.409 105 V HA 0.000 4.124 4.120 0.007 0.000 0.244 105 V CA 0.000 62.307 62.300 0.013 0.000 1.235 105 V CB 0.000 31.856 31.823 0.056 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556