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 1fwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 2.300 122.489 120.200 -0.018 0.000 2.252 2 E HA -0.138 4.212 4.350 0.000 0.000 0.218 2 E C -1.002 175.589 176.600 -0.017 0.000 1.253 2 E CA 0.472 56.863 56.400 -0.015 0.000 0.705 2 E CB -1.667 28.025 29.700 -0.013 0.000 1.172 2 E HN 0.471 nan 8.360 nan 0.000 0.369 3 L N 0.939 122.151 121.223 -0.019 0.000 2.410 3 L HA 0.176 4.516 4.340 0.000 0.000 0.273 3 L C 1.396 178.258 176.870 -0.015 0.000 1.144 3 L CA 0.172 54.999 54.840 -0.020 0.000 0.863 3 L CB 0.191 42.236 42.059 -0.024 0.000 1.140 3 L HN 0.274 nan 8.230 nan 0.000 0.463 4 T N 0.220 114.766 114.554 -0.014 0.000 2.816 4 T HA 0.233 4.583 4.350 0.000 0.000 0.282 4 T C -1.804 172.892 174.700 -0.007 0.000 0.993 4 T CA -1.683 60.411 62.100 -0.009 0.000 0.994 4 T CB 1.158 70.021 68.868 -0.008 0.000 1.025 4 T HN 0.309 nan 8.240 nan 0.000 0.529 5 P HA -0.157 nan 4.420 nan 0.000 0.216 5 P C 1.823 179.123 177.300 -0.001 0.000 1.153 5 P CA 1.203 64.302 63.100 -0.001 0.000 0.858 5 P CB -0.055 31.645 31.700 0.001 0.000 0.789 6 R N 0.329 120.829 120.500 -0.001 0.000 2.120 6 R HA -0.122 4.218 4.340 0.000 0.000 0.234 6 R C 1.713 178.010 176.300 -0.005 0.000 1.123 6 R CA 1.579 57.679 56.100 -0.000 0.000 0.975 6 R CB -1.145 29.156 30.300 0.002 0.000 0.866 6 R HN 0.232 nan 8.270 nan 0.000 0.446 7 E N 1.064 121.256 120.200 -0.013 0.000 2.107 7 E HA -0.072 4.278 4.350 0.000 0.000 0.191 7 E C 1.893 178.480 176.600 -0.022 0.000 0.982 7 E CA 1.038 57.423 56.400 -0.024 0.000 0.809 7 E CB 0.113 29.794 29.700 -0.031 0.000 0.756 7 E HN 0.388 nan 8.360 nan 0.000 0.459 8 K N 0.616 121.007 120.400 -0.014 0.000 2.148 8 K HA -0.141 4.179 4.320 0.000 0.000 0.204 8 K C 1.717 178.319 176.600 0.003 0.000 1.050 8 K CA 1.152 57.434 56.287 -0.008 0.000 0.942 8 K CB 0.008 32.505 32.500 -0.005 0.000 0.724 8 K HN 0.011 nan 8.250 nan 0.000 0.446 9 D N 1.102 121.505 120.400 0.005 0.000 2.117 9 D HA -0.119 4.521 4.640 0.000 0.000 0.198 9 D C 1.639 177.952 176.300 0.020 0.000 0.982 9 D CA 1.145 55.152 54.000 0.013 0.000 0.828 9 D CB 0.236 41.043 40.800 0.011 0.000 0.967 9 D HN -0.084 nan 8.370 nan 0.000 0.464 10 K N 0.064 120.472 120.400 0.014 0.000 2.211 10 K HA -0.040 4.280 4.320 0.000 0.000 0.203 10 K C 2.211 178.843 176.600 0.053 0.000 1.050 10 K CA 0.214 56.516 56.287 0.025 0.000 0.945 10 K CB -0.255 32.247 32.500 0.003 0.000 0.732 10 K HN 0.331 nan 8.250 nan 0.000 0.451 11 L N 0.707 121.950 121.223 0.034 0.000 2.201 11 L HA -0.110 4.230 4.340 0.000 0.000 0.212 11 L C 2.387 179.331 176.870 0.123 0.000 1.105 11 L CA 0.478 55.355 54.840 0.063 0.000 0.775 11 L CB -0.279 41.788 42.059 0.015 0.000 0.913 11 L HN 0.131 nan 8.230 nan 0.000 0.440 12 L N -0.672 120.597 121.223 0.077 0.000 2.072 12 L HA -0.205 4.135 4.340 0.000 0.000 0.205 12 L C 2.427 179.337 176.870 0.067 0.000 1.079 12 L CA 0.959 55.836 54.840 0.063 0.000 0.752 12 L CB -0.005 42.077 42.059 0.037 0.000 0.906 12 L HN 0.187 nan 8.230 nan 0.000 0.436 13 L N -0.600 120.666 121.223 0.072 0.000 2.046 13 L HA -0.218 4.122 4.340 0.000 0.000 0.208 13 L C 2.240 179.161 176.870 0.085 0.000 1.077 13 L CA 1.871 56.746 54.840 0.059 0.000 0.747 13 L CB -0.891 41.200 42.059 0.053 0.000 0.896 13 L HN 0.342 nan 8.230 nan 0.000 0.432 14 F N 0.092 120.033 119.950 -0.016 0.000 2.095 14 F HA -0.251 4.276 4.527 0.000 0.000 0.298 14 F C 2.247 178.041 175.800 -0.012 0.000 1.104 14 F CA 2.332 60.323 58.000 -0.015 0.000 1.232 14 F CB -0.738 38.251 39.000 -0.018 0.000 0.987 14 F HN 0.104 nan 8.300 nan 0.000 0.475 15 T N 0.608 115.211 114.554 0.081 0.000 2.746 15 T HA -0.132 4.218 4.350 0.000 0.000 0.267 15 T C 2.216 176.861 174.700 -0.093 0.000 1.039 15 T CA 1.279 63.363 62.100 -0.028 0.000 1.142 15 T CB -0.852 68.061 68.868 0.075 0.000 0.866 15 T HN 0.381 nan 8.240 nan 0.000 0.444 16 A N 1.442 124.230 122.820 -0.053 0.000 1.933 16 A HA 0.168 4.488 4.320 0.000 0.000 0.218 16 A C 2.608 180.133 177.584 -0.099 0.000 1.175 16 A CA 1.725 53.726 52.037 -0.060 0.000 0.628 16 A CB -0.970 18.007 19.000 -0.039 0.000 0.814 16 A HN 0.514 nan 8.150 nan 0.000 0.444 17 A N -0.451 122.286 122.820 -0.138 0.000 1.968 17 A HA 0.082 4.402 4.320 0.000 0.000 0.217 17 A C 2.101 179.562 177.584 -0.206 0.000 1.169 17 A CA 1.176 53.117 52.037 -0.159 0.000 0.638 17 A CB -0.466 18.439 19.000 -0.160 0.000 0.812 17 A HN 0.466 nan 8.150 nan 0.000 0.446 18 L N -0.477 120.570 121.223 -0.292 0.000 2.056 18 L HA -0.158 4.182 4.340 0.000 0.000 0.207 18 L C 2.517 179.302 176.870 -0.142 0.000 1.078 18 L CA 1.048 55.733 54.840 -0.259 0.000 0.749 18 L CB -0.609 41.278 42.059 -0.288 0.000 0.901 18 L HN 0.255 nan 8.230 nan 0.000 0.433 19 V N 0.246 120.092 119.914 -0.113 0.000 2.255 19 V HA -0.328 3.792 4.120 0.000 0.000 0.247 19 V C 2.783 178.838 176.094 -0.065 0.000 1.051 19 V CA 1.985 64.242 62.300 -0.072 0.000 1.018 19 V CB -1.039 30.750 31.823 -0.056 0.000 0.641 19 V HN 0.496 nan 8.190 nan 0.000 0.445 20 A N -0.650 122.126 122.820 -0.073 0.000 1.902 20 A HA -0.277 4.043 4.320 0.000 0.000 0.217 20 A C 2.294 179.843 177.584 -0.058 0.000 1.181 20 A CA 2.008 54.008 52.037 -0.062 0.000 0.623 20 A CB -0.565 18.394 19.000 -0.068 0.000 0.818 20 A HN 0.628 nan 8.150 nan 0.000 0.443 21 E N -0.350 119.807 120.200 -0.071 0.000 2.058 21 E HA -0.245 4.105 4.350 0.000 0.000 0.194 21 E C 2.283 178.854 176.600 -0.048 0.000 0.997 21 E CA 1.379 57.743 56.400 -0.061 0.000 0.801 21 E CB -0.095 29.556 29.700 -0.081 0.000 0.746 21 E HN 0.594 nan 8.360 nan 0.000 0.450 22 R N -0.196 120.273 120.500 -0.050 0.000 2.096 22 R HA -0.073 4.267 4.340 0.000 0.000 0.235 22 R C 2.543 178.825 176.300 -0.029 0.000 1.127 22 R CA 1.421 57.499 56.100 -0.037 0.000 0.968 22 R CB -0.082 30.196 30.300 -0.037 0.000 0.861 22 R HN 0.099 nan 8.270 nan 0.000 0.440 23 R N 0.042 120.523 120.500 -0.031 0.000 2.073 23 R HA -0.080 4.260 4.340 0.000 0.000 0.229 23 R C 2.207 178.493 176.300 -0.023 0.000 1.120 23 R CA 0.883 56.968 56.100 -0.024 0.000 0.967 23 R CB -0.372 29.913 30.300 -0.025 0.000 0.862 23 R HN 0.102 nan 8.270 nan 0.000 0.436 24 L N 0.860 122.066 121.223 -0.027 0.000 2.083 24 L HA -0.083 4.257 4.340 0.000 0.000 0.209 24 L C 2.198 179.056 176.870 -0.020 0.000 1.083 24 L CA 1.851 56.676 54.840 -0.025 0.000 0.752 24 L CB -0.518 41.522 42.059 -0.031 0.000 0.899 24 L HN 0.128 nan 8.230 nan 0.000 0.433 25 A N -0.569 122.239 122.820 -0.021 0.000 1.972 25 A HA -0.180 4.140 4.320 0.000 0.000 0.219 25 A C 2.341 179.917 177.584 -0.013 0.000 1.169 25 A CA 1.490 53.517 52.037 -0.016 0.000 0.635 25 A CB -0.537 18.453 19.000 -0.017 0.000 0.810 25 A HN 0.511 nan 8.150 nan 0.000 0.446 26 R N -1.506 118.986 120.500 -0.014 0.000 2.276 26 R HA 0.094 4.434 4.340 0.000 0.000 0.203 26 R C 1.211 177.506 176.300 -0.010 0.000 1.017 26 R CA 0.654 56.748 56.100 -0.011 0.000 1.010 26 R CB -0.143 30.150 30.300 -0.011 0.000 0.900 26 R HN 0.748 nan 8.270 nan 0.000 0.469 27 G N 0.913 109.706 108.800 -0.011 0.000 2.134 27 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 27 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 27 G C -0.005 174.889 174.900 -0.009 0.000 0.993 27 G CA -0.425 44.669 45.100 -0.010 0.000 0.669 27 G HN 0.110 nan 8.290 nan 0.000 0.519 28 L N -0.025 121.192 121.223 -0.010 0.000 2.399 28 L HA 0.458 4.798 4.340 0.000 0.000 0.266 28 L C 0.935 177.799 176.870 -0.010 0.000 1.114 28 L CA -0.596 54.239 54.840 -0.009 0.000 0.804 28 L CB 0.866 42.919 42.059 -0.009 0.000 1.146 28 L HN -0.006 nan 8.230 nan 0.000 0.451 29 K N 2.917 123.314 120.400 -0.006 0.000 2.285 29 K HA 0.373 4.693 4.320 0.000 0.000 0.286 29 K C -0.657 175.940 176.600 -0.004 0.000 1.072 29 K CA -0.345 55.939 56.287 -0.005 0.000 0.913 29 K CB 0.717 33.216 32.500 -0.001 0.000 1.067 29 K HN 0.397 nan 8.250 nan 0.000 0.479 30 L N 3.351 124.568 121.223 -0.009 0.000 2.467 30 L HA -0.003 4.337 4.340 0.000 0.000 0.270 30 L C 0.897 177.770 176.870 0.005 0.000 1.205 30 L CA -0.334 54.500 54.840 -0.010 0.000 0.828 30 L CB -0.072 41.972 42.059 -0.025 0.000 1.101 30 L HN 0.750 nan 8.230 nan 0.000 0.479 31 N N 0.603 119.309 118.700 0.011 0.000 2.566 31 N HA -0.003 4.737 4.740 0.000 0.000 0.299 31 N C 0.652 176.200 175.510 0.064 0.000 1.277 31 N CA -0.393 52.685 53.050 0.046 0.000 0.965 31 N CB 0.026 38.544 38.487 0.052 0.000 1.142 31 N HN 0.558 nan 8.380 nan 0.000 0.596 32 Y N 0.504 120.798 120.300 -0.009 0.000 2.049 32 Y HA -0.003 4.547 4.550 0.000 0.000 0.277 32 Y C -0.894 175.001 175.900 -0.008 0.000 1.143 32 Y CA 2.370 60.465 58.100 -0.008 0.000 1.115 32 Y CB -1.425 37.032 38.460 -0.006 0.000 0.975 32 Y HN 0.484 nan 8.280 nan 0.000 0.487 33 P HA -0.178 nan 4.420 nan 0.000 0.216 33 P C 0.908 178.087 177.300 -0.201 0.000 1.150 33 P CA 2.207 65.139 63.100 -0.280 0.000 0.837 33 P CB -0.077 31.582 31.700 -0.068 0.000 0.786 34 E N 0.051 120.181 120.200 -0.116 0.000 2.077 34 E HA -0.104 4.246 4.350 0.000 0.000 0.193 34 E C 2.332 178.869 176.600 -0.105 0.000 0.989 34 E CA 1.344 57.690 56.400 -0.090 0.000 0.800 34 E CB -0.390 29.278 29.700 -0.054 0.000 0.746 34 E HN 0.227 nan 8.360 nan 0.000 0.452 35 S N 0.367 115.997 115.700 -0.118 0.000 2.356 35 S HA -0.129 4.341 4.470 0.000 0.000 0.223 35 S C 2.221 176.741 174.600 -0.133 0.000 1.032 35 S CA 0.941 59.077 58.200 -0.107 0.000 1.005 35 S CB -0.163 62.989 63.200 -0.080 0.000 0.867 35 S HN 0.056 nan 8.310 nan 0.000 0.449 36 V N 2.052 121.833 119.914 -0.220 0.000 2.343 36 V HA -0.210 3.910 4.120 0.000 0.000 0.247 36 V C 2.631 178.651 176.094 -0.123 0.000 1.051 36 V CA 1.745 63.922 62.300 -0.204 0.000 1.036 36 V CB -1.211 30.404 31.823 -0.346 0.000 0.654 36 V HN 0.540 nan 8.190 nan 0.000 0.451 37 A N -0.402 122.345 122.820 -0.122 0.000 1.898 37 A HA -0.174 4.146 4.320 0.000 0.000 0.216 37 A C 2.165 179.720 177.584 -0.048 0.000 1.181 37 A CA 1.970 53.962 52.037 -0.076 0.000 0.620 37 A CB -0.560 18.392 19.000 -0.081 0.000 0.819 37 A HN 0.436 nan 8.150 nan 0.000 0.442 38 L N 0.012 121.201 121.223 -0.056 0.000 2.017 38 L HA -0.126 4.214 4.340 0.000 0.000 0.208 38 L C 2.294 179.174 176.870 0.017 0.000 1.073 38 L CA 1.845 56.666 54.840 -0.032 0.000 0.745 38 L CB -0.339 41.690 42.059 -0.051 0.000 0.894 38 L HN 0.452 nan 8.230 nan 0.000 0.432 39 I N -1.615 118.952 120.570 -0.005 0.000 2.315 39 I HA -0.254 3.916 4.170 0.000 0.000 0.248 39 I C 2.370 178.558 176.117 0.117 0.000 1.117 39 I CA 1.098 62.418 61.300 0.034 0.000 1.404 39 I CB -0.430 37.556 38.000 -0.023 0.000 1.071 39 I HN 0.177 nan 8.210 nan 0.000 0.419 40 S N 0.954 116.687 115.700 0.055 0.000 2.356 40 S HA -0.174 4.296 4.470 0.000 0.000 0.223 40 S C 2.295 176.940 174.600 0.075 0.000 1.032 40 S CA 1.451 59.685 58.200 0.055 0.000 1.005 40 S CB -0.404 62.805 63.200 0.016 0.000 0.867 40 S HN 0.543 nan 8.310 nan 0.000 0.449 41 A N 0.782 123.646 122.820 0.072 0.000 1.972 41 A HA -0.071 4.249 4.320 0.000 0.000 0.219 41 A C 1.877 179.519 177.584 0.097 0.000 1.169 41 A CA 1.347 53.432 52.037 0.080 0.000 0.635 41 A CB -0.803 18.225 19.000 0.047 0.000 0.810 41 A HN 0.521 nan 8.150 nan 0.000 0.446 42 F N 0.705 120.651 119.950 -0.007 0.000 2.102 42 F HA -0.153 4.374 4.527 0.000 0.000 0.298 42 F C 1.881 177.679 175.800 -0.003 0.000 1.105 42 F CA 1.830 59.828 58.000 -0.002 0.000 1.239 42 F CB -0.248 38.749 39.000 -0.004 0.000 0.991 42 F HN 0.179 nan 8.300 nan 0.000 0.474 43 I N 0.057 120.634 120.570 0.011 0.000 2.226 43 I HA -0.348 3.822 4.170 0.000 0.000 0.245 43 I C 2.463 178.475 176.117 -0.175 0.000 1.100 43 I CA 1.449 62.697 61.300 -0.085 0.000 1.374 43 I CB -0.477 37.571 38.000 0.080 0.000 1.057 43 I HN 0.225 nan 8.210 nan 0.000 0.413 44 M N -0.146 119.385 119.600 -0.114 0.000 2.159 44 M HA -0.189 4.291 4.480 0.000 0.000 0.263 44 M C 2.139 178.314 176.300 -0.208 0.000 1.063 44 M CA 1.548 56.759 55.300 -0.147 0.000 1.110 44 M CB -0.454 32.112 32.600 -0.057 0.000 1.374 44 M HN 0.163 nan 8.290 nan 0.000 0.411 45 E N 0.147 120.233 120.200 -0.190 0.000 2.152 45 E HA -0.057 4.293 4.350 0.000 0.000 0.192 45 E C 2.137 178.573 176.600 -0.273 0.000 0.983 45 E CA 1.258 57.541 56.400 -0.193 0.000 0.818 45 E CB -0.570 29.046 29.700 -0.140 0.000 0.758 45 E HN 0.582 nan 8.360 nan 0.000 0.467 46 G N 1.458 110.028 108.800 -0.382 0.000 2.421 46 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 46 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 46 G C 1.758 176.475 174.900 -0.305 0.000 1.171 46 G CA 1.334 46.222 45.100 -0.353 0.000 0.775 46 G HN 0.397 nan 8.290 nan 0.000 0.543 47 A N 0.691 123.219 122.820 -0.488 0.000 1.933 47 A HA -0.022 4.298 4.320 0.000 0.000 0.218 47 A C 2.337 179.631 177.584 -0.484 0.000 1.175 47 A CA 2.130 53.634 52.037 -0.889 0.000 0.628 47 A CB -0.389 17.689 19.000 -1.536 0.000 0.814 47 A HN 0.317 nan 8.150 nan 0.000 0.444 48 R N 0.435 120.736 120.500 -0.331 0.000 2.120 48 R HA -0.107 4.233 4.340 0.000 0.000 0.234 48 R C 1.000 177.215 176.300 -0.142 0.000 1.123 48 R CA 1.864 57.843 56.100 -0.203 0.000 0.975 48 R CB -0.595 29.609 30.300 -0.160 0.000 0.866 48 R HN 0.455 nan 8.270 nan 0.000 0.446 49 D N -1.203 119.111 120.400 -0.144 0.000 2.269 49 D HA 0.081 4.721 4.640 0.000 0.000 0.208 49 D C 0.883 177.150 176.300 -0.056 0.000 0.963 49 D CA 1.492 55.438 54.000 -0.090 0.000 0.864 49 D CB 0.167 40.911 40.800 -0.093 0.000 0.936 49 D HN 0.475 nan 8.370 nan 0.000 0.505 50 G N 0.561 109.327 108.800 -0.057 0.000 2.138 50 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 50 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 50 G C 0.221 175.168 174.900 0.077 0.000 0.998 50 G CA -0.338 44.774 45.100 0.020 0.000 0.668 50 G HN 0.245 nan 8.290 nan 0.000 0.516 51 K N 1.126 121.566 120.400 0.066 0.000 2.258 51 K HA 0.476 4.796 4.320 0.000 0.000 0.264 51 K C 1.247 177.999 176.600 0.253 0.000 1.007 51 K CA 0.412 56.766 56.287 0.112 0.000 0.941 51 K CB 0.744 33.281 32.500 0.062 0.000 0.966 51 K HN 0.493 nan 8.250 nan 0.000 0.480 52 S N 0.059 115.855 115.700 0.160 0.000 2.614 52 S HA 0.062 4.532 4.470 0.000 0.000 0.265 52 S C 1.392 176.039 174.600 0.079 0.000 1.303 52 S CA -0.953 57.303 58.200 0.092 0.000 1.000 52 S CB 1.218 64.434 63.200 0.026 0.000 0.935 52 S HN 0.330 nan 8.310 nan 0.000 0.551 53 V N 1.813 121.636 119.914 -0.151 0.000 2.343 53 V HA -0.182 3.938 4.120 0.000 0.000 0.247 53 V C 2.960 179.049 176.094 -0.007 0.000 1.051 53 V CA 2.395 64.606 62.300 -0.148 0.000 1.036 53 V CB -1.744 29.897 31.823 -0.302 0.000 0.654 53 V HN 1.028 nan 8.190 nan 0.000 0.451 54 A N -0.390 122.423 122.820 -0.013 0.000 1.908 54 A HA -0.233 4.087 4.320 0.000 0.000 0.218 54 A C 2.481 180.100 177.584 0.058 0.000 1.181 54 A CA 2.423 54.473 52.037 0.022 0.000 0.627 54 A CB -0.741 18.266 19.000 0.012 0.000 0.818 54 A HN 0.530 nan 8.150 nan 0.000 0.445 55 S N -0.143 115.599 115.700 0.069 0.000 2.368 55 S HA -0.074 4.396 4.470 0.000 0.000 0.225 55 S C 1.815 176.492 174.600 0.128 0.000 1.030 55 S CA 1.443 59.699 58.200 0.093 0.000 0.999 55 S CB -0.440 62.812 63.200 0.088 0.000 0.844 55 S HN 0.503 nan 8.310 nan 0.000 0.459 56 L N 0.920 122.227 121.223 0.139 0.000 2.093 56 L HA -0.047 4.293 4.340 0.000 0.000 0.208 56 L C 2.460 179.425 176.870 0.159 0.000 1.085 56 L CA 0.987 55.930 54.840 0.171 0.000 0.755 56 L CB -0.552 41.618 42.059 0.184 0.000 0.904 56 L HN 0.334 nan 8.230 nan 0.000 0.435 57 M N -0.614 119.054 119.600 0.113 0.000 2.267 57 M HA -0.232 4.248 4.480 0.000 0.000 0.263 57 M C 2.095 178.449 176.300 0.089 0.000 1.063 57 M CA 1.556 56.906 55.300 0.084 0.000 1.090 57 M CB -0.270 32.371 32.600 0.068 0.000 1.392 57 M HN 0.201 nan 8.290 nan 0.000 0.422 58 E N 0.785 121.054 120.200 0.115 0.000 2.045 58 E HA -0.079 4.271 4.350 0.000 0.000 0.190 58 E C 1.602 178.315 176.600 0.188 0.000 0.968 58 E CA 1.202 57.683 56.400 0.134 0.000 0.813 58 E CB -0.083 29.703 29.700 0.143 0.000 0.780 58 E HN 0.406 nan 8.360 nan 0.000 0.455 59 E N -0.104 120.240 120.200 0.239 0.000 2.171 59 E HA -0.159 4.191 4.350 0.000 0.000 0.197 59 E C 1.905 178.636 176.600 0.218 0.000 0.997 59 E CA 0.949 57.537 56.400 0.314 0.000 0.810 59 E CB -0.350 29.585 29.700 0.392 0.000 0.738 59 E HN 0.459 nan 8.360 nan 0.000 0.467 60 G N 0.990 109.912 108.800 0.205 0.000 2.470 60 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 60 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 60 G C 1.359 176.200 174.900 -0.099 0.000 1.121 60 G CA 0.197 45.349 45.100 0.086 0.000 0.766 60 G HN 0.157 nan 8.290 nan 0.000 0.553 61 R N -0.223 120.166 120.500 -0.184 0.000 2.310 61 R HA 0.128 4.468 4.340 0.000 0.000 0.202 61 R C 0.389 176.327 176.300 -0.603 0.000 0.933 61 R CA 0.232 56.109 56.100 -0.373 0.000 1.054 61 R CB 0.111 30.156 30.300 -0.425 0.000 0.985 61 R HN 0.389 nan 8.270 nan 0.000 0.489 62 H N -0.791 118.220 119.070 -0.099 0.000 2.649 62 H HA 0.168 4.724 4.556 0.000 0.000 0.258 62 H C 1.142 176.345 175.328 -0.208 0.000 1.165 62 H CA -0.108 55.871 56.048 -0.116 0.000 1.006 62 H CB 0.862 30.580 29.762 -0.074 0.000 1.743 62 H HN -0.066 nan 8.280 nan 0.000 0.609 63 V N 0.199 119.973 119.914 -0.233 0.000 2.500 63 V HA 0.060 4.180 4.120 0.000 0.000 0.243 63 V C 0.931 176.921 176.094 -0.173 0.000 1.039 63 V CA 1.055 63.157 62.300 -0.329 0.000 1.053 63 V CB 0.409 31.944 31.823 -0.480 0.000 0.695 63 V HN 0.123 nan 8.190 nan 0.000 0.463 64 L N 0.013 121.160 121.223 -0.127 0.000 2.388 64 L HA 0.568 4.908 4.340 0.000 0.000 0.264 64 L C -0.161 176.676 176.870 -0.055 0.000 0.998 64 L CA -0.305 54.487 54.840 -0.079 0.000 0.817 64 L CB 2.440 44.456 42.059 -0.072 0.000 1.338 64 L HN 0.207 nan 8.230 nan 0.000 0.414 65 T N -2.623 111.911 114.554 -0.033 0.000 2.949 65 T HA 0.359 4.709 4.350 0.000 0.000 0.287 65 T C 0.797 175.489 174.700 -0.015 0.000 1.034 65 T CA -0.763 61.326 62.100 -0.018 0.000 1.018 65 T CB 1.901 70.766 68.868 -0.005 0.000 1.135 65 T HN 0.638 nan 8.240 nan 0.000 0.532 66 R N 0.584 121.079 120.500 -0.008 0.000 2.159 66 R HA -0.118 4.222 4.340 0.000 0.000 0.237 66 R C 2.067 178.365 176.300 -0.002 0.000 1.131 66 R CA 1.851 57.949 56.100 -0.003 0.000 0.982 66 R CB -0.165 30.135 30.300 -0.000 0.000 0.868 66 R HN 0.871 nan 8.270 nan 0.000 0.453 67 E N -0.223 119.975 120.200 -0.003 0.000 2.481 67 E HA -0.161 4.189 4.350 0.000 0.000 0.195 67 E C 0.771 177.367 176.600 -0.006 0.000 1.047 67 E CA 0.661 57.059 56.400 -0.003 0.000 0.867 67 E CB 0.198 29.897 29.700 -0.002 0.000 0.858 67 E HN 0.530 nan 8.360 nan 0.000 0.513 68 Q N 0.899 120.693 119.800 -0.009 0.000 2.282 68 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 68 Q C 0.623 176.616 176.000 -0.012 0.000 0.878 68 Q CA 0.067 55.862 55.803 -0.013 0.000 0.944 68 Q CB 1.465 30.190 28.738 -0.020 0.000 1.100 68 Q HN 0.251 nan 8.270 nan 0.000 0.509 69 V N -3.292 116.618 119.914 -0.006 0.000 3.046 69 V HA 0.526 4.646 4.120 0.000 0.000 0.316 69 V C -0.132 175.966 176.094 0.007 0.000 1.104 69 V CA -1.342 60.959 62.300 0.000 0.000 1.006 69 V CB 1.749 33.574 31.823 0.003 0.000 1.058 69 V HN 0.019 nan 8.190 nan 0.000 0.440 70 M N 1.626 121.234 119.600 0.014 0.000 2.207 70 M HA 0.274 4.754 4.480 0.000 0.000 0.311 70 M C 0.513 176.823 176.300 0.016 0.000 1.127 70 M CA 0.281 55.590 55.300 0.015 0.000 1.181 70 M CB 0.201 32.813 32.600 0.021 0.000 1.409 70 M HN 0.943 nan 8.290 nan 0.000 0.461 71 E N 0.299 120.505 120.200 0.012 0.000 2.413 71 E HA 0.117 4.467 4.350 0.000 0.000 0.263 71 E C 0.954 177.561 176.600 0.011 0.000 1.015 71 E CA 0.930 57.336 56.400 0.009 0.000 0.916 71 E CB 0.306 30.009 29.700 0.005 0.000 0.947 71 E HN 0.794 nan 8.360 nan 0.000 0.440 72 G N 2.610 111.415 108.800 0.010 0.000 2.304 72 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 72 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 72 G C 0.959 175.871 174.900 0.020 0.000 1.014 72 G CA 0.304 45.408 45.100 0.007 0.000 0.619 72 G HN 0.492 nan 8.290 nan 0.000 0.525 73 V N 2.134 122.071 119.914 0.039 0.000 2.332 73 V HA -0.127 3.993 4.120 0.000 0.000 0.248 73 V C 0.767 176.907 176.094 0.076 0.000 1.055 73 V CA 2.887 65.233 62.300 0.078 0.000 1.038 73 V CB -1.077 30.797 31.823 0.084 0.000 0.651 73 V HN 0.417 nan 8.190 nan 0.000 0.450 74 P HA -0.139 nan 4.420 nan 0.000 0.216 74 P C 1.351 178.673 177.300 0.038 0.000 1.150 74 P CA 1.255 64.376 63.100 0.034 0.000 0.837 74 P CB 0.008 31.718 31.700 0.017 0.000 0.786 75 E N -1.711 118.507 120.200 0.029 0.000 2.358 75 E HA 0.024 4.374 4.350 0.000 0.000 0.195 75 E C 1.693 178.305 176.600 0.021 0.000 1.010 75 E CA 0.784 57.196 56.400 0.020 0.000 0.856 75 E CB -0.655 29.049 29.700 0.007 0.000 0.795 75 E HN 0.289 nan 8.360 nan 0.000 0.504 76 M N -0.258 119.361 119.600 0.033 0.000 2.595 76 M HA 0.144 4.624 4.480 0.000 0.000 0.248 76 M C 0.048 176.420 176.300 0.120 0.000 1.119 76 M CA 0.626 55.931 55.300 0.009 0.000 1.079 76 M CB 0.546 33.108 32.600 -0.064 0.000 1.472 76 M HN -0.054 nan 8.290 nan 0.000 0.501 77 I N 1.451 122.101 120.570 0.133 0.000 2.778 77 I HA 0.166 4.336 4.170 0.000 0.000 0.285 77 I C -1.641 174.522 176.117 0.076 0.000 1.236 77 I CA -1.336 60.046 61.300 0.137 0.000 1.089 77 I CB 0.671 38.743 38.000 0.119 0.000 1.601 77 I HN -0.080 nan 8.210 nan 0.000 0.573 78 P HA -0.089 nan 4.420 nan 0.000 0.222 78 P C -0.431 176.913 177.300 0.073 0.000 1.147 78 P CA 1.305 64.444 63.100 0.066 0.000 0.790 78 P CB -0.056 31.682 31.700 0.064 0.000 0.780 79 D N -2.416 118.012 120.400 0.046 0.000 2.694 79 D HA 0.467 5.107 4.640 0.000 0.000 0.260 79 D C -1.239 175.049 176.300 -0.021 0.000 1.250 79 D CA -0.768 53.225 54.000 -0.012 0.000 0.763 79 D CB 0.311 41.075 40.800 -0.061 0.000 1.311 79 D HN -0.175 nan 8.370 nan 0.000 0.420 80 I N 0.104 120.640 120.570 -0.056 0.000 2.582 80 I HA 0.377 4.547 4.170 0.000 0.000 0.292 80 I C -0.958 175.132 176.117 -0.045 0.000 1.066 80 I CA -0.657 60.622 61.300 -0.034 0.000 1.053 80 I CB 2.049 40.034 38.000 -0.025 0.000 1.241 80 I HN 0.328 nan 8.210 nan 0.000 0.421 81 Q N 4.595 124.383 119.800 -0.021 0.000 2.347 81 Q HA 0.768 5.108 4.340 0.000 0.000 0.271 81 Q C -1.543 174.464 176.000 0.012 0.000 1.064 81 Q CA -0.689 55.108 55.803 -0.011 0.000 0.800 81 Q CB 3.722 32.452 28.738 -0.013 0.000 1.304 81 Q HN 0.429 nan 8.270 nan 0.000 0.438 82 V N 1.383 121.315 119.914 0.030 0.000 3.077 82 V HA 0.411 4.531 4.120 0.000 0.000 0.299 82 V C -1.752 174.382 176.094 0.067 0.000 1.276 82 V CA -0.400 61.923 62.300 0.040 0.000 0.993 82 V CB 2.530 34.375 31.823 0.036 0.000 1.076 82 V HN 0.807 nan 8.190 nan 0.000 0.434 83 E N 3.055 123.293 120.200 0.063 0.000 2.244 83 E HA 0.866 5.216 4.350 0.000 0.000 0.266 83 E C -0.709 175.931 176.600 0.066 0.000 0.914 83 E CA -0.621 55.837 56.400 0.097 0.000 0.794 83 E CB 2.384 32.129 29.700 0.076 0.000 1.210 83 E HN 1.068 nan 8.360 nan 0.000 0.414 84 A N 1.009 123.883 122.820 0.091 0.000 2.610 84 A HA 0.491 4.811 4.320 0.000 0.000 0.291 84 A C -0.891 176.690 177.584 -0.006 0.000 1.086 84 A CA -0.776 51.235 52.037 -0.042 0.000 0.677 84 A CB 1.643 20.515 19.000 -0.213 0.000 1.278 84 A HN 0.427 nan 8.150 nan 0.000 0.414 85 T N 2.089 116.604 114.554 -0.066 0.000 2.738 85 T HA 0.447 4.797 4.350 0.000 0.000 0.294 85 T C -0.325 174.334 174.700 -0.068 0.000 0.914 85 T CA 0.748 62.846 62.100 -0.004 0.000 1.052 85 T CB -1.011 67.845 68.868 -0.019 0.000 0.897 85 T HN 0.308 nan 8.240 nan 0.000 0.522 86 F N 3.432 123.370 119.950 -0.020 0.000 2.368 86 F HA 0.302 4.829 4.527 0.000 0.000 0.308 86 F C -1.040 174.749 175.800 -0.018 0.000 1.198 86 F CA -2.315 55.672 58.000 -0.021 0.000 1.130 86 F CB 0.336 39.326 39.000 -0.017 0.000 1.300 86 F HN 0.349 nan 8.300 nan 0.000 0.537 87 P HA -0.147 nan 4.420 nan 0.000 0.219 87 P C 0.090 177.440 177.300 0.084 0.000 1.146 87 P CA 1.393 64.547 63.100 0.091 0.000 0.808 87 P CB -0.013 31.733 31.700 0.076 0.000 0.779 88 D N -1.433 119.033 120.400 0.109 0.000 2.587 88 D HA 0.283 4.923 4.640 0.000 0.000 0.233 88 D C 0.897 177.236 176.300 0.065 0.000 1.213 88 D CA -0.216 53.821 54.000 0.061 0.000 0.827 88 D CB -0.496 40.319 40.800 0.025 0.000 1.006 88 D HN 0.121 nan 8.370 nan 0.000 0.490 89 G N 0.042 108.899 108.800 0.096 0.000 2.660 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 89 G C -0.495 174.493 174.900 0.147 0.000 1.328 89 G CA -0.496 44.657 45.100 0.088 0.000 0.884 89 G HN 0.245 nan 8.290 nan 0.000 0.531 90 S N 1.455 117.221 115.700 0.110 0.000 2.533 90 S HA 0.536 5.006 4.470 0.000 0.000 0.282 90 S C 0.263 174.938 174.600 0.124 0.000 1.304 90 S CA -0.029 58.255 58.200 0.140 0.000 1.063 90 S CB 0.950 64.197 63.200 0.079 0.000 0.881 90 S HN 0.645 nan 8.310 nan 0.000 0.493 91 K N 1.499 122.019 120.400 0.201 0.000 2.482 91 K HA 0.460 4.780 4.320 0.000 0.000 0.257 91 K C -1.167 175.499 176.600 0.109 0.000 0.969 91 K CA -0.895 55.405 56.287 0.022 0.000 0.842 91 K CB 1.981 34.259 32.500 -0.371 0.000 1.359 91 K HN 0.450 nan 8.250 nan 0.000 0.441 92 L N 1.220 122.458 121.223 0.024 0.000 2.282 92 L HA 0.428 4.768 4.340 0.000 0.000 0.288 92 L C -1.125 175.766 176.870 0.035 0.000 1.033 92 L CA -0.462 54.407 54.840 0.049 0.000 0.807 92 L CB 1.494 43.565 42.059 0.020 0.000 1.209 92 L HN 0.303 nan 8.230 nan 0.000 0.423 93 V N 4.242 124.205 119.914 0.081 0.000 2.398 93 V HA 0.530 4.650 4.120 0.000 0.000 0.286 93 V C 0.013 176.115 176.094 0.013 0.000 1.026 93 V CA -0.376 61.965 62.300 0.067 0.000 0.868 93 V CB 1.575 33.486 31.823 0.148 0.000 0.982 93 V HN 0.874 nan 8.190 nan 0.000 0.443 94 T N 4.519 119.052 114.554 -0.036 0.000 2.791 94 T HA 0.486 4.836 4.350 0.000 0.000 0.288 94 T C -0.383 174.196 174.700 -0.202 0.000 0.999 94 T CA -0.348 61.668 62.100 -0.140 0.000 0.952 94 T CB 1.392 70.147 68.868 -0.188 0.000 0.938 94 T HN 0.335 nan 8.240 nan 0.000 0.444 95 V N 5.383 125.184 119.914 -0.188 0.000 2.328 95 V HA 0.293 4.413 4.120 0.000 0.000 0.278 95 V C 0.152 176.128 176.094 -0.198 0.000 1.021 95 V CA -0.967 61.254 62.300 -0.132 0.000 0.838 95 V CB 0.342 32.141 31.823 -0.040 0.000 0.999 95 V HN 0.824 nan 8.190 nan 0.000 0.447 96 H N 4.997 124.069 119.070 0.004 0.000 2.610 96 H HA 0.237 4.793 4.556 0.000 0.000 0.336 96 H C 0.566 175.884 175.328 -0.015 0.000 1.087 96 H CA -0.156 55.892 56.048 -0.001 0.000 1.405 96 H CB 0.708 30.471 29.762 0.001 0.000 1.460 96 H HN 0.673 nan 8.280 nan 0.000 0.538 97 N N 2.754 121.515 118.700 0.102 0.000 2.669 97 N HA -0.147 4.593 4.740 0.000 0.000 0.266 97 N C -1.679 173.828 175.510 -0.005 0.000 1.024 97 N CA 0.221 53.297 53.050 0.043 0.000 0.766 97 N CB -0.511 38.001 38.487 0.041 0.000 0.898 97 N HN 0.582 nan 8.380 nan 0.000 0.548 98 P HA -0.111 nan 4.420 nan 0.000 0.218 98 P C 0.654 177.904 177.300 -0.083 0.000 1.148 98 P CA 1.156 64.217 63.100 -0.065 0.000 0.822 98 P CB 0.419 32.087 31.700 -0.053 0.000 0.784 99 I N 1.277 121.819 120.570 -0.048 0.000 2.362 99 I HA 0.342 4.512 4.170 0.000 0.000 0.289 99 I C 0.635 176.736 176.117 -0.028 0.000 0.994 99 I CA -1.025 60.250 61.300 -0.042 0.000 1.158 99 I CB 1.327 39.314 38.000 -0.022 0.000 1.315 99 I HN -0.158 nan 8.210 nan 0.000 0.451 100 I N 0.000 120.551 120.570 -0.031 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 100 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494