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 1a5o_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 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.158 122.347 120.200 -0.017 0.000 2.271 2 E HA -0.119 4.231 4.350 0.000 0.000 0.223 2 E C -0.987 175.603 176.600 -0.017 0.000 1.223 2 E CA 0.398 56.789 56.400 -0.015 0.000 0.704 2 E CB -1.699 27.994 29.700 -0.013 0.000 1.194 2 E HN 0.467 nan 8.360 nan 0.000 0.375 3 L N 1.201 122.413 121.223 -0.019 0.000 2.477 3 L HA 0.146 4.486 4.340 0.000 0.000 0.272 3 L C 1.372 178.233 176.870 -0.015 0.000 1.157 3 L CA 0.301 55.128 54.840 -0.021 0.000 0.889 3 L CB 0.079 42.123 42.059 -0.025 0.000 1.158 3 L HN 0.272 nan 8.230 nan 0.000 0.473 4 T N 0.518 115.064 114.554 -0.014 0.000 2.788 4 T HA 0.205 4.555 4.350 0.000 0.000 0.287 4 T C -1.769 172.926 174.700 -0.008 0.000 1.007 4 T CA -1.644 60.450 62.100 -0.009 0.000 1.005 4 T CB 1.047 69.910 68.868 -0.008 0.000 1.012 4 T HN 0.306 nan 8.240 nan 0.000 0.530 5 P HA -0.147 nan 4.420 nan 0.000 0.215 5 P C 1.773 179.072 177.300 -0.002 0.000 1.153 5 P CA 1.187 64.285 63.100 -0.002 0.000 0.853 5 P CB -0.040 31.660 31.700 0.000 0.000 0.788 6 R N 0.198 120.697 120.500 -0.002 0.000 2.115 6 R HA -0.082 4.258 4.340 0.000 0.000 0.230 6 R C 1.714 178.010 176.300 -0.006 0.000 1.111 6 R CA 1.446 57.546 56.100 -0.001 0.000 0.976 6 R CB -1.093 29.207 30.300 0.002 0.000 0.870 6 R HN 0.228 nan 8.270 nan 0.000 0.445 7 E N 1.060 121.252 120.200 -0.013 0.000 2.152 7 E HA -0.057 4.293 4.350 0.000 0.000 0.192 7 E C 1.771 178.356 176.600 -0.025 0.000 0.983 7 E CA 0.875 57.260 56.400 -0.025 0.000 0.818 7 E CB 0.145 29.826 29.700 -0.032 0.000 0.758 7 E HN 0.389 nan 8.360 nan 0.000 0.467 8 K N 0.601 120.991 120.400 -0.016 0.000 2.155 8 K HA -0.116 4.204 4.320 0.000 0.000 0.203 8 K C 1.629 178.229 176.600 0.001 0.000 1.052 8 K CA 1.057 57.338 56.287 -0.011 0.000 0.948 8 K CB 0.041 32.537 32.500 -0.007 0.000 0.728 8 K HN -0.011 nan 8.250 nan 0.000 0.448 9 D N 1.105 121.508 120.400 0.004 0.000 2.117 9 D HA -0.111 4.529 4.640 0.000 0.000 0.198 9 D C 1.660 177.972 176.300 0.019 0.000 0.982 9 D CA 1.119 55.127 54.000 0.012 0.000 0.828 9 D CB 0.258 41.065 40.800 0.011 0.000 0.967 9 D HN -0.078 nan 8.370 nan 0.000 0.464 10 K N 0.043 120.451 120.400 0.013 0.000 2.211 10 K HA -0.030 4.290 4.320 0.000 0.000 0.203 10 K C 2.181 178.812 176.600 0.050 0.000 1.050 10 K CA 0.194 56.496 56.287 0.024 0.000 0.945 10 K CB -0.241 32.261 32.500 0.003 0.000 0.732 10 K HN 0.324 nan 8.250 nan 0.000 0.451 11 L N 0.801 122.040 121.223 0.027 0.000 2.265 11 L HA -0.128 4.212 4.340 0.000 0.000 0.215 11 L C 2.359 179.302 176.870 0.122 0.000 1.117 11 L CA 0.477 55.348 54.840 0.052 0.000 0.782 11 L CB -0.260 41.802 42.059 0.005 0.000 0.914 11 L HN 0.144 nan 8.230 nan 0.000 0.441 12 L N -0.794 120.475 121.223 0.078 0.000 2.023 12 L HA -0.211 4.129 4.340 0.000 0.000 0.205 12 L C 2.447 179.361 176.870 0.074 0.000 1.073 12 L CA 0.945 55.825 54.840 0.067 0.000 0.745 12 L CB -0.069 42.014 42.059 0.039 0.000 0.900 12 L HN 0.165 nan 8.230 nan 0.000 0.435 13 L N -0.395 120.872 121.223 0.073 0.000 2.012 13 L HA -0.279 4.061 4.340 0.000 0.000 0.210 13 L C 2.282 179.207 176.870 0.092 0.000 1.073 13 L CA 2.016 56.893 54.840 0.061 0.000 0.748 13 L CB -0.977 41.114 42.059 0.054 0.000 0.891 13 L HN 0.350 nan 8.230 nan 0.000 0.431 14 F N 0.058 119.999 119.950 -0.015 0.000 2.069 14 F HA -0.282 4.245 4.527 0.000 0.000 0.298 14 F C 2.294 178.088 175.800 -0.010 0.000 1.113 14 F CA 2.439 60.431 58.000 -0.013 0.000 1.214 14 F CB -0.753 38.237 39.000 -0.016 0.000 0.978 14 F HN 0.112 nan 8.300 nan 0.000 0.474 15 T N 0.571 115.193 114.554 0.114 0.000 2.833 15 T HA -0.120 4.230 4.350 0.000 0.000 0.269 15 T C 2.170 176.825 174.700 -0.075 0.000 1.054 15 T CA 1.167 63.263 62.100 -0.007 0.000 1.135 15 T CB -0.768 68.153 68.868 0.089 0.000 0.869 15 T HN 0.399 nan 8.240 nan 0.000 0.466 16 A N 1.436 124.230 122.820 -0.043 0.000 1.930 16 A HA 0.237 4.557 4.320 0.000 0.000 0.217 16 A C 2.629 180.159 177.584 -0.091 0.000 1.175 16 A CA 1.591 53.597 52.037 -0.051 0.000 0.627 16 A CB -0.977 18.004 19.000 -0.032 0.000 0.815 16 A HN 0.501 nan 8.150 nan 0.000 0.443 17 A N -0.321 122.424 122.820 -0.125 0.000 1.969 17 A HA 0.038 4.358 4.320 0.000 0.000 0.218 17 A C 2.083 179.550 177.584 -0.195 0.000 1.169 17 A CA 1.240 53.187 52.037 -0.149 0.000 0.635 17 A CB -0.501 18.410 19.000 -0.149 0.000 0.810 17 A HN 0.470 nan 8.150 nan 0.000 0.445 18 L N -0.395 120.664 121.223 -0.273 0.000 2.141 18 L HA -0.148 4.192 4.340 0.000 0.000 0.209 18 L C 2.459 179.249 176.870 -0.133 0.000 1.094 18 L CA 0.987 55.681 54.840 -0.243 0.000 0.763 18 L CB -0.573 41.323 42.059 -0.272 0.000 0.908 18 L HN 0.277 nan 8.230 nan 0.000 0.437 19 V N 0.058 119.909 119.914 -0.105 0.000 2.307 19 V HA -0.249 3.871 4.120 0.000 0.000 0.245 19 V C 2.776 178.833 176.094 -0.061 0.000 1.045 19 V CA 1.792 64.051 62.300 -0.067 0.000 1.024 19 V CB -1.024 30.768 31.823 -0.051 0.000 0.651 19 V HN 0.455 nan 8.190 nan 0.000 0.449 20 A N -0.291 122.488 122.820 -0.069 0.000 1.902 20 A HA -0.265 4.055 4.320 0.000 0.000 0.217 20 A C 2.319 179.868 177.584 -0.058 0.000 1.181 20 A CA 1.925 53.926 52.037 -0.060 0.000 0.623 20 A CB -0.558 18.403 19.000 -0.065 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 E N -0.330 119.827 120.200 -0.072 0.000 2.085 21 E HA -0.237 4.113 4.350 0.000 0.000 0.194 21 E C 2.240 178.809 176.600 -0.051 0.000 0.994 21 E CA 1.256 57.617 56.400 -0.065 0.000 0.801 21 E CB -0.089 29.561 29.700 -0.085 0.000 0.743 21 E HN 0.598 nan 8.360 nan 0.000 0.453 22 R N -0.228 120.241 120.500 -0.052 0.000 2.090 22 R HA -0.004 4.336 4.340 0.000 0.000 0.228 22 R C 2.596 178.877 176.300 -0.031 0.000 1.110 22 R CA 1.219 57.295 56.100 -0.039 0.000 0.973 22 R CB -0.010 30.267 30.300 -0.038 0.000 0.869 22 R HN 0.101 nan 8.270 nan 0.000 0.440 23 R N 0.217 120.698 120.500 -0.032 0.000 2.075 23 R HA -0.117 4.223 4.340 0.000 0.000 0.232 23 R C 2.250 178.536 176.300 -0.023 0.000 1.126 23 R CA 1.104 57.189 56.100 -0.025 0.000 0.963 23 R CB -0.470 29.815 30.300 -0.024 0.000 0.858 23 R HN 0.132 nan 8.270 nan 0.000 0.435 24 L N 0.870 122.076 121.223 -0.028 0.000 2.131 24 L HA -0.056 4.284 4.340 0.000 0.000 0.210 24 L C 2.204 179.060 176.870 -0.023 0.000 1.092 24 L CA 1.719 56.543 54.840 -0.027 0.000 0.759 24 L CB -0.388 41.651 42.059 -0.034 0.000 0.903 24 L HN 0.109 nan 8.230 nan 0.000 0.435 25 A N -0.418 122.388 122.820 -0.024 0.000 1.969 25 A HA -0.142 4.178 4.320 0.000 0.000 0.218 25 A C 2.337 179.912 177.584 -0.016 0.000 1.169 25 A CA 1.328 53.354 52.037 -0.020 0.000 0.635 25 A CB -0.496 18.492 19.000 -0.020 0.000 0.810 25 A HN 0.505 nan 8.150 nan 0.000 0.445 26 R N -1.330 119.161 120.500 -0.015 0.000 2.280 26 R HA 0.083 4.423 4.340 0.000 0.000 0.207 26 R C 1.168 177.461 176.300 -0.011 0.000 1.043 26 R CA 0.644 56.737 56.100 -0.012 0.000 1.006 26 R CB -0.185 30.108 30.300 -0.012 0.000 0.885 26 R HN 0.744 nan 8.270 nan 0.000 0.467 27 G N 1.125 109.918 108.800 -0.013 0.000 2.130 27 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 27 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 27 G C -0.010 174.884 174.900 -0.010 0.000 0.999 27 G CA -0.348 44.746 45.100 -0.011 0.000 0.686 27 G HN 0.117 nan 8.290 nan 0.000 0.515 28 L N -0.310 120.906 121.223 -0.011 0.000 2.421 28 L HA 0.469 4.809 4.340 0.000 0.000 0.263 28 L C 1.031 177.895 176.870 -0.009 0.000 1.122 28 L CA -0.643 54.191 54.840 -0.009 0.000 0.804 28 L CB 0.799 42.853 42.059 -0.009 0.000 1.150 28 L HN -0.006 nan 8.230 nan 0.000 0.457 29 K N 2.289 122.686 120.400 -0.006 0.000 2.258 29 K HA 0.386 4.706 4.320 0.000 0.000 0.284 29 K C -0.659 175.940 176.600 -0.003 0.000 1.051 29 K CA -0.371 55.914 56.287 -0.004 0.000 0.923 29 K CB 0.811 33.310 32.500 -0.000 0.000 1.046 29 K HN 0.390 nan 8.250 nan 0.000 0.474 30 L N 3.298 124.517 121.223 -0.007 0.000 2.452 30 L HA 0.033 4.373 4.340 0.000 0.000 0.267 30 L C 0.904 177.779 176.870 0.009 0.000 1.188 30 L CA -0.425 54.411 54.840 -0.007 0.000 0.821 30 L CB 0.100 42.147 42.059 -0.021 0.000 1.102 30 L HN 0.768 nan 8.230 nan 0.000 0.470 31 N N 0.300 119.009 118.700 0.016 0.000 2.593 31 N HA -0.002 4.738 4.740 0.000 0.000 0.304 31 N C 0.657 176.213 175.510 0.076 0.000 1.296 31 N CA -0.311 52.770 53.050 0.052 0.000 0.950 31 N CB -0.074 38.447 38.487 0.057 0.000 1.127 31 N HN 0.546 nan 8.380 nan 0.000 0.587 32 Y N 0.589 120.885 120.300 -0.007 0.000 2.060 32 Y HA 0.049 4.599 4.550 0.000 0.000 0.276 32 Y C -0.896 175.001 175.900 -0.005 0.000 1.127 32 Y CA 2.248 60.345 58.100 -0.006 0.000 1.104 32 Y CB -1.430 37.028 38.460 -0.003 0.000 0.983 32 Y HN 0.457 nan 8.280 nan 0.000 0.483 33 P HA -0.197 nan 4.420 nan 0.000 0.215 33 P C 0.943 178.130 177.300 -0.188 0.000 1.153 33 P CA 2.300 65.246 63.100 -0.257 0.000 0.853 33 P CB -0.107 31.566 31.700 -0.045 0.000 0.788 34 E N 0.103 120.242 120.200 -0.101 0.000 2.058 34 E HA -0.130 4.220 4.350 0.000 0.000 0.194 34 E C 2.362 178.903 176.600 -0.100 0.000 0.997 34 E CA 1.469 57.821 56.400 -0.080 0.000 0.801 34 E CB -0.456 29.216 29.700 -0.046 0.000 0.746 34 E HN 0.237 nan 8.360 nan 0.000 0.450 35 S N 0.470 116.103 115.700 -0.112 0.000 2.351 35 S HA -0.159 4.311 4.470 0.000 0.000 0.220 35 S C 2.266 176.787 174.600 -0.130 0.000 1.035 35 S CA 1.227 59.364 58.200 -0.105 0.000 1.031 35 S CB -0.336 62.815 63.200 -0.081 0.000 0.928 35 S HN 0.065 nan 8.310 nan 0.000 0.433 36 V N 2.262 122.044 119.914 -0.219 0.000 2.282 36 V HA -0.284 3.836 4.120 0.000 0.000 0.249 36 V C 2.636 178.659 176.094 -0.118 0.000 1.057 36 V CA 1.886 64.067 62.300 -0.198 0.000 1.032 36 V CB -1.334 30.290 31.823 -0.332 0.000 0.645 36 V HN 0.560 nan 8.190 nan 0.000 0.447 37 A N -0.453 122.295 122.820 -0.121 0.000 1.902 37 A HA -0.210 4.110 4.320 0.000 0.000 0.217 37 A C 2.185 179.741 177.584 -0.048 0.000 1.181 37 A CA 2.204 54.197 52.037 -0.075 0.000 0.623 37 A CB -0.573 18.380 19.000 -0.079 0.000 0.818 37 A HN 0.461 nan 8.150 nan 0.000 0.443 38 L N -0.099 121.091 121.223 -0.054 0.000 2.027 38 L HA -0.078 4.262 4.340 0.000 0.000 0.206 38 L C 2.254 179.134 176.870 0.017 0.000 1.074 38 L CA 1.753 56.573 54.840 -0.033 0.000 0.745 38 L CB -0.282 41.746 42.059 -0.050 0.000 0.898 38 L HN 0.450 nan 8.230 nan 0.000 0.433 39 I N -1.672 118.902 120.570 0.007 0.000 2.353 39 I HA -0.204 3.966 4.170 0.000 0.000 0.248 39 I C 2.324 178.518 176.117 0.129 0.000 1.119 39 I CA 0.912 62.249 61.300 0.062 0.000 1.417 39 I CB -0.425 37.580 38.000 0.008 0.000 1.078 39 I HN 0.156 nan 8.210 nan 0.000 0.421 40 S N 0.986 116.720 115.700 0.056 0.000 2.382 40 S HA -0.121 4.349 4.470 0.000 0.000 0.228 40 S C 2.245 176.882 174.600 0.060 0.000 1.027 40 S CA 1.401 59.630 58.200 0.048 0.000 0.991 40 S CB -0.236 62.971 63.200 0.011 0.000 0.823 40 S HN 0.542 nan 8.310 nan 0.000 0.469 41 A N 0.663 123.523 122.820 0.067 0.000 1.968 41 A HA 0.032 4.352 4.320 0.000 0.000 0.217 41 A C 1.816 179.454 177.584 0.090 0.000 1.169 41 A CA 0.918 52.998 52.037 0.072 0.000 0.638 41 A CB -0.708 18.320 19.000 0.048 0.000 0.812 41 A HN 0.502 nan 8.150 nan 0.000 0.446 42 F N 1.008 120.951 119.950 -0.012 0.000 2.069 42 F HA -0.194 4.333 4.527 0.000 0.000 0.298 42 F C 1.874 177.669 175.800 -0.009 0.000 1.113 42 F CA 1.846 59.842 58.000 -0.008 0.000 1.214 42 F CB -0.403 38.592 39.000 -0.008 0.000 0.978 42 F HN 0.182 nan 8.300 nan 0.000 0.474 43 I N 0.087 120.577 120.570 -0.134 0.000 2.208 43 I HA -0.378 3.792 4.170 0.000 0.000 0.245 43 I C 2.527 178.497 176.117 -0.245 0.000 1.097 43 I CA 1.688 62.850 61.300 -0.230 0.000 1.363 43 I CB -0.477 37.518 38.000 -0.008 0.000 1.051 43 I HN 0.244 nan 8.210 nan 0.000 0.413 44 M N -0.218 119.293 119.600 -0.149 0.000 2.108 44 M HA -0.204 4.276 4.480 0.000 0.000 0.261 44 M C 2.151 178.317 176.300 -0.223 0.000 1.066 44 M CA 1.592 56.794 55.300 -0.164 0.000 1.107 44 M CB -0.530 32.031 32.600 -0.065 0.000 1.356 44 M HN 0.148 nan 8.290 nan 0.000 0.406 45 E N 0.262 120.350 120.200 -0.186 0.000 2.204 45 E HA -0.078 4.272 4.350 0.000 0.000 0.194 45 E C 2.117 178.557 176.600 -0.268 0.000 0.989 45 E CA 1.261 57.555 56.400 -0.177 0.000 0.824 45 E CB -0.579 29.062 29.700 -0.098 0.000 0.756 45 E HN 0.609 nan 8.360 nan 0.000 0.477 46 G N 1.331 109.894 108.800 -0.394 0.000 2.421 46 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 46 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 46 G C 1.744 176.430 174.900 -0.357 0.000 1.171 46 G CA 1.236 46.100 45.100 -0.394 0.000 0.775 46 G HN 0.403 nan 8.290 nan 0.000 0.543 47 A N 0.627 123.112 122.820 -0.558 0.000 1.930 47 A HA 0.028 4.348 4.320 0.000 0.000 0.217 47 A C 2.331 179.603 177.584 -0.520 0.000 1.175 47 A CA 2.047 53.506 52.037 -0.964 0.000 0.627 47 A CB -0.381 17.558 19.000 -1.769 0.000 0.815 47 A HN 0.301 nan 8.150 nan 0.000 0.443 48 R N 0.679 120.968 120.500 -0.351 0.000 2.105 48 R HA -0.127 4.213 4.340 0.000 0.000 0.239 48 R C 1.076 177.288 176.300 -0.147 0.000 1.135 48 R CA 2.006 57.981 56.100 -0.208 0.000 0.967 48 R CB -0.673 29.534 30.300 -0.156 0.000 0.861 48 R HN 0.468 nan 8.270 nan 0.000 0.442 49 D N -1.186 119.126 120.400 -0.147 0.000 2.269 49 D HA 0.056 4.696 4.640 0.000 0.000 0.208 49 D C 0.818 177.079 176.300 -0.065 0.000 0.963 49 D CA 1.473 55.418 54.000 -0.091 0.000 0.864 49 D CB 0.107 40.855 40.800 -0.086 0.000 0.936 49 D HN 0.503 nan 8.370 nan 0.000 0.505 50 G N 0.873 109.624 108.800 -0.083 0.000 2.131 50 G HA2 -0.242 3.718 3.960 0.000 0.000 0.201 50 G HA3 -0.242 3.718 3.960 0.000 0.000 0.201 50 G C 0.207 175.141 174.900 0.057 0.000 1.000 50 G CA -0.317 44.782 45.100 -0.002 0.000 0.680 50 G HN 0.233 nan 8.290 nan 0.000 0.514 51 K N 1.020 121.438 120.400 0.031 0.000 2.258 51 K HA 0.480 4.800 4.320 0.000 0.000 0.264 51 K C 1.207 177.949 176.600 0.236 0.000 1.007 51 K CA 0.369 56.706 56.287 0.083 0.000 0.941 51 K CB 0.820 33.335 32.500 0.025 0.000 0.966 51 K HN 0.488 nan 8.250 nan 0.000 0.480 52 S N 0.092 115.895 115.700 0.171 0.000 2.632 52 S HA 0.069 4.539 4.470 0.000 0.000 0.267 52 S C 1.454 176.137 174.600 0.139 0.000 1.276 52 S CA -0.976 57.306 58.200 0.137 0.000 0.998 52 S CB 1.198 64.427 63.200 0.047 0.000 0.953 52 S HN 0.336 nan 8.310 nan 0.000 0.547 53 V N 1.742 121.619 119.914 -0.061 0.000 2.255 53 V HA -0.232 3.888 4.120 0.000 0.000 0.247 53 V C 2.976 179.082 176.094 0.019 0.000 1.051 53 V CA 2.561 64.814 62.300 -0.079 0.000 1.018 53 V CB -1.715 29.963 31.823 -0.242 0.000 0.641 53 V HN 1.046 nan 8.190 nan 0.000 0.445 54 A N -0.571 122.252 122.820 0.004 0.000 1.917 54 A HA -0.252 4.068 4.320 0.000 0.000 0.219 54 A C 2.458 180.079 177.584 0.062 0.000 1.182 54 A CA 2.511 54.566 52.037 0.031 0.000 0.633 54 A CB -0.738 18.274 19.000 0.020 0.000 0.819 54 A HN 0.551 nan 8.150 nan 0.000 0.448 55 S N -0.137 115.607 115.700 0.072 0.000 2.355 55 S HA -0.084 4.386 4.470 0.000 0.000 0.222 55 S C 1.822 176.492 174.600 0.117 0.000 1.031 55 S CA 1.492 59.746 58.200 0.090 0.000 0.993 55 S CB -0.481 62.769 63.200 0.084 0.000 0.859 55 S HN 0.511 nan 8.310 nan 0.000 0.453 56 L N 1.054 122.348 121.223 0.119 0.000 2.083 56 L HA -0.076 4.264 4.340 0.000 0.000 0.209 56 L C 2.489 179.447 176.870 0.146 0.000 1.083 56 L CA 1.029 55.947 54.840 0.131 0.000 0.752 56 L CB -0.594 41.529 42.059 0.107 0.000 0.899 56 L HN 0.326 nan 8.230 nan 0.000 0.433 57 M N -0.677 118.988 119.600 0.109 0.000 2.267 57 M HA -0.227 4.253 4.480 0.000 0.000 0.263 57 M C 2.125 178.481 176.300 0.093 0.000 1.063 57 M CA 1.530 56.883 55.300 0.088 0.000 1.090 57 M CB -0.282 32.362 32.600 0.073 0.000 1.392 57 M HN 0.209 nan 8.290 nan 0.000 0.422 58 E N 0.893 121.162 120.200 0.115 0.000 2.045 58 E HA -0.089 4.261 4.350 0.000 0.000 0.190 58 E C 1.580 178.281 176.600 0.169 0.000 0.968 58 E CA 1.254 57.730 56.400 0.126 0.000 0.813 58 E CB -0.091 29.694 29.700 0.143 0.000 0.780 58 E HN 0.430 nan 8.360 nan 0.000 0.455 59 E N -0.051 120.296 120.200 0.245 0.000 2.209 59 E HA -0.142 4.208 4.350 0.000 0.000 0.196 59 E C 1.921 178.683 176.600 0.269 0.000 0.993 59 E CA 0.844 57.447 56.400 0.338 0.000 0.819 59 E CB -0.297 29.674 29.700 0.451 0.000 0.745 59 E HN 0.454 nan 8.360 nan 0.000 0.477 60 G N 1.269 110.229 108.800 0.268 0.000 2.470 60 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 60 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 60 G C 1.429 176.303 174.900 -0.043 0.000 1.121 60 G CA 0.199 45.407 45.100 0.180 0.000 0.766 60 G HN 0.157 nan 8.290 nan 0.000 0.553 61 R N -0.281 120.126 120.500 -0.156 0.000 2.310 61 R HA 0.142 4.482 4.340 0.000 0.000 0.202 61 R C 0.402 176.377 176.300 -0.541 0.000 0.933 61 R CA 0.185 56.083 56.100 -0.336 0.000 1.054 61 R CB 0.140 30.206 30.300 -0.389 0.000 0.985 61 R HN 0.369 nan 8.270 nan 0.000 0.489 62 H N -0.716 118.308 119.070 -0.077 0.000 2.510 62 H HA 0.174 4.730 4.556 0.000 0.000 0.266 62 H C 1.148 176.358 175.328 -0.196 0.000 1.146 62 H CA -0.130 55.856 56.048 -0.103 0.000 0.993 62 H CB 0.837 30.559 29.762 -0.067 0.000 1.727 62 H HN -0.066 nan 8.280 nan 0.000 0.590 63 V N 0.172 119.961 119.914 -0.209 0.000 2.426 63 V HA 0.050 4.170 4.120 0.000 0.000 0.242 63 V C 0.970 176.967 176.094 -0.161 0.000 1.036 63 V CA 1.064 63.183 62.300 -0.302 0.000 1.044 63 V CB 0.388 31.959 31.823 -0.419 0.000 0.688 63 V HN 0.125 nan 8.190 nan 0.000 0.462 64 L N 0.067 121.222 121.223 -0.113 0.000 2.388 64 L HA 0.572 4.912 4.340 0.000 0.000 0.264 64 L C -0.118 176.724 176.870 -0.045 0.000 0.998 64 L CA -0.317 54.481 54.840 -0.070 0.000 0.817 64 L CB 2.336 44.358 42.059 -0.063 0.000 1.338 64 L HN 0.225 nan 8.230 nan 0.000 0.414 65 T N -2.550 111.988 114.554 -0.027 0.000 2.949 65 T HA 0.352 4.702 4.350 0.000 0.000 0.287 65 T C 0.824 175.519 174.700 -0.009 0.000 1.034 65 T CA -0.737 61.357 62.100 -0.011 0.000 1.018 65 T CB 1.863 70.731 68.868 -0.000 0.000 1.135 65 T HN 0.649 nan 8.240 nan 0.000 0.532 66 R N 0.559 121.058 120.500 -0.003 0.000 2.127 66 R HA -0.119 4.221 4.340 0.000 0.000 0.238 66 R C 2.049 178.349 176.300 0.001 0.000 1.134 66 R CA 1.886 57.987 56.100 0.001 0.000 0.975 66 R CB -0.181 30.121 30.300 0.004 0.000 0.865 66 R HN 0.869 nan 8.270 nan 0.000 0.447 67 E N -0.106 120.094 120.200 -0.001 0.000 2.502 67 E HA -0.151 4.199 4.350 0.000 0.000 0.194 67 E C 0.693 177.290 176.600 -0.004 0.000 1.062 67 E CA 0.634 57.033 56.400 -0.002 0.000 0.867 67 E CB 0.273 29.972 29.700 -0.001 0.000 0.888 67 E HN 0.530 nan 8.360 nan 0.000 0.510 68 Q N 0.676 120.471 119.800 -0.008 0.000 2.247 68 Q HA 0.159 4.499 4.340 0.000 0.000 0.211 68 Q C 0.584 176.578 176.000 -0.010 0.000 0.861 68 Q CA 0.083 55.879 55.803 -0.012 0.000 0.949 68 Q CB 1.579 30.306 28.738 -0.019 0.000 1.115 68 Q HN 0.261 nan 8.270 nan 0.000 0.507 69 V N -3.114 116.798 119.914 -0.004 0.000 2.960 69 V HA 0.522 4.642 4.120 0.000 0.000 0.315 69 V C -0.066 176.034 176.094 0.010 0.000 1.087 69 V CA -1.311 60.991 62.300 0.003 0.000 0.982 69 V CB 1.740 33.567 31.823 0.007 0.000 1.039 69 V HN 0.026 nan 8.190 nan 0.000 0.437 70 M N 1.645 121.255 119.600 0.017 0.000 2.240 70 M HA 0.247 4.727 4.480 0.000 0.000 0.317 70 M C 0.524 176.835 176.300 0.019 0.000 1.087 70 M CA 0.304 55.615 55.300 0.018 0.000 1.176 70 M CB 0.200 32.814 32.600 0.023 0.000 1.439 70 M HN 0.971 nan 8.290 nan 0.000 0.452 71 E N 0.323 120.530 120.200 0.013 0.000 2.452 71 E HA 0.127 4.477 4.350 0.000 0.000 0.261 71 E C 0.956 177.564 176.600 0.013 0.000 0.987 71 E CA 0.985 57.392 56.400 0.011 0.000 0.926 71 E CB 0.256 29.959 29.700 0.006 0.000 0.934 71 E HN 0.769 nan 8.360 nan 0.000 0.452 72 G N 2.581 111.388 108.800 0.012 0.000 2.253 72 G HA2 -0.341 3.619 3.960 0.000 0.000 0.251 72 G HA3 -0.341 3.619 3.960 0.000 0.000 0.251 72 G C 0.941 175.854 174.900 0.022 0.000 0.998 72 G CA 0.273 45.378 45.100 0.010 0.000 0.621 72 G HN 0.498 nan 8.290 nan 0.000 0.524 73 V N 2.020 121.959 119.914 0.041 0.000 2.343 73 V HA -0.117 4.003 4.120 0.000 0.000 0.247 73 V C 0.754 176.896 176.094 0.081 0.000 1.051 73 V CA 2.880 65.228 62.300 0.080 0.000 1.036 73 V CB -0.956 30.919 31.823 0.087 0.000 0.654 73 V HN 0.412 nan 8.190 nan 0.000 0.451 74 P HA -0.124 nan 4.420 nan 0.000 0.218 74 P C 1.320 178.646 177.300 0.043 0.000 1.148 74 P CA 1.195 64.319 63.100 0.040 0.000 0.822 74 P CB 0.024 31.737 31.700 0.022 0.000 0.784 75 E N -1.630 118.591 120.200 0.034 0.000 2.371 75 E HA 0.044 4.394 4.350 0.000 0.000 0.194 75 E C 1.716 178.333 176.600 0.029 0.000 1.012 75 E CA 0.728 57.144 56.400 0.026 0.000 0.860 75 E CB -0.640 29.067 29.700 0.012 0.000 0.811 75 E HN 0.270 nan 8.360 nan 0.000 0.502 76 M N -0.126 119.499 119.600 0.041 0.000 2.619 76 M HA 0.108 4.588 4.480 0.000 0.000 0.251 76 M C -0.048 176.334 176.300 0.135 0.000 1.106 76 M CA 0.718 56.033 55.300 0.026 0.000 1.086 76 M CB 0.418 33.006 32.600 -0.020 0.000 1.465 76 M HN -0.038 nan 8.290 nan 0.000 0.506 77 I N 1.227 121.880 120.570 0.138 0.000 2.668 77 I HA 0.164 4.334 4.170 0.000 0.000 0.276 77 I C -1.654 174.510 176.117 0.078 0.000 1.139 77 I CA -1.341 60.043 61.300 0.139 0.000 1.133 77 I CB 1.210 39.282 38.000 0.119 0.000 1.327 77 I HN -0.107 nan 8.210 nan 0.000 0.520 78 P HA -0.067 nan 4.420 nan 0.000 0.223 78 P C -0.454 176.889 177.300 0.071 0.000 1.151 78 P CA 1.255 64.396 63.100 0.067 0.000 0.787 78 P CB -0.005 31.735 31.700 0.066 0.000 0.788 79 D N -2.327 118.098 120.400 0.042 0.000 2.694 79 D HA 0.478 5.118 4.640 0.000 0.000 0.260 79 D C -1.262 175.023 176.300 -0.025 0.000 1.250 79 D CA -0.775 53.215 54.000 -0.017 0.000 0.763 79 D CB 0.334 41.086 40.800 -0.082 0.000 1.311 79 D HN -0.173 nan 8.370 nan 0.000 0.420 80 I N 0.037 120.573 120.570 -0.058 0.000 2.582 80 I HA 0.374 4.544 4.170 0.000 0.000 0.292 80 I C -1.039 175.051 176.117 -0.045 0.000 1.066 80 I CA -0.624 60.655 61.300 -0.035 0.000 1.053 80 I CB 2.041 40.028 38.000 -0.021 0.000 1.241 80 I HN 0.339 nan 8.210 nan 0.000 0.421 81 Q N 4.737 124.523 119.800 -0.024 0.000 2.347 81 Q HA 0.775 5.115 4.340 0.000 0.000 0.271 81 Q C -1.524 174.480 176.000 0.006 0.000 1.064 81 Q CA -0.729 55.065 55.803 -0.015 0.000 0.800 81 Q CB 3.724 32.450 28.738 -0.019 0.000 1.304 81 Q HN 0.413 nan 8.270 nan 0.000 0.438 82 V N 1.339 121.266 119.914 0.022 0.000 3.077 82 V HA 0.393 4.513 4.120 0.000 0.000 0.299 82 V C -1.735 174.393 176.094 0.057 0.000 1.276 82 V CA -0.397 61.922 62.300 0.032 0.000 0.993 82 V CB 2.472 34.311 31.823 0.028 0.000 1.076 82 V HN 0.803 nan 8.190 nan 0.000 0.434 83 E N 3.336 123.571 120.200 0.058 0.000 2.212 83 E HA 0.845 5.195 4.350 0.000 0.000 0.268 83 E C -0.663 175.983 176.600 0.076 0.000 0.902 83 E CA -0.586 55.870 56.400 0.093 0.000 0.779 83 E CB 2.337 32.078 29.700 0.069 0.000 1.172 83 E HN 1.024 nan 8.360 nan 0.000 0.409 84 A N 1.374 124.267 122.820 0.123 0.000 2.609 84 A HA 0.522 4.842 4.320 0.000 0.000 0.291 84 A C -0.811 176.816 177.584 0.072 0.000 1.096 84 A CA -0.758 51.280 52.037 0.002 0.000 0.684 84 A CB 1.722 20.617 19.000 -0.175 0.000 1.282 84 A HN 0.435 nan 8.150 nan 0.000 0.412 85 T N 2.132 116.677 114.554 -0.015 0.000 2.738 85 T HA 0.478 4.828 4.350 0.000 0.000 0.294 85 T C -0.461 174.235 174.700 -0.007 0.000 0.914 85 T CA 0.649 62.777 62.100 0.046 0.000 1.052 85 T CB -0.933 67.938 68.868 0.004 0.000 0.897 85 T HN 0.305 nan 8.240 nan 0.000 0.522 86 F N 3.525 123.460 119.950 -0.025 0.000 2.362 86 F HA 0.343 4.870 4.527 0.000 0.000 0.311 86 F C -1.100 174.688 175.800 -0.021 0.000 1.161 86 F CA -2.262 55.722 58.000 -0.025 0.000 1.085 86 F CB 0.068 39.054 39.000 -0.023 0.000 1.311 86 F HN 0.330 nan 8.300 nan 0.000 0.524 87 P HA -0.142 nan 4.420 nan 0.000 0.219 87 P C 0.031 177.379 177.300 0.081 0.000 1.146 87 P CA 1.472 64.627 63.100 0.091 0.000 0.808 87 P CB -0.017 31.728 31.700 0.074 0.000 0.779 88 D N -1.227 119.233 120.400 0.100 0.000 2.894 88 D HA 0.295 4.935 4.640 0.000 0.000 0.248 88 D C 0.844 177.174 176.300 0.050 0.000 1.291 88 D CA -0.313 53.717 54.000 0.050 0.000 0.840 88 D CB -0.631 40.178 40.800 0.015 0.000 1.044 88 D HN 0.118 nan 8.370 nan 0.000 0.484 89 G N 0.123 108.971 108.800 0.081 0.000 2.760 89 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 89 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 89 G C -0.307 174.669 174.900 0.127 0.000 1.359 89 G CA -0.464 44.682 45.100 0.076 0.000 0.861 89 G HN 0.296 nan 8.290 nan 0.000 0.541 90 S N 1.320 117.078 115.700 0.096 0.000 2.549 90 S HA 0.490 4.960 4.470 0.000 0.000 0.286 90 S C 0.316 174.966 174.600 0.083 0.000 1.314 90 S CA 0.149 58.421 58.200 0.121 0.000 1.062 90 S CB 0.728 63.968 63.200 0.068 0.000 0.865 90 S HN 0.647 nan 8.310 nan 0.000 0.498 91 K N 1.506 121.983 120.400 0.128 0.000 2.508 91 K HA 0.421 4.741 4.320 0.000 0.000 0.260 91 K C -1.254 175.376 176.600 0.049 0.000 0.949 91 K CA -0.845 55.413 56.287 -0.049 0.000 0.834 91 K CB 1.955 34.163 32.500 -0.486 0.000 1.365 91 K HN 0.438 nan 8.250 nan 0.000 0.437 92 L N 1.465 122.681 121.223 -0.012 0.000 2.289 92 L HA 0.443 4.783 4.340 0.000 0.000 0.285 92 L C -1.099 175.779 176.870 0.014 0.000 1.049 92 L CA -0.435 54.419 54.840 0.023 0.000 0.804 92 L CB 1.497 43.558 42.059 0.004 0.000 1.195 92 L HN 0.317 nan 8.230 nan 0.000 0.428 93 V N 4.229 124.177 119.914 0.057 0.000 2.417 93 V HA 0.525 4.645 4.120 0.000 0.000 0.291 93 V C 0.019 176.113 176.094 0.001 0.000 1.024 93 V CA -0.415 61.915 62.300 0.049 0.000 0.861 93 V CB 1.557 33.451 31.823 0.119 0.000 0.985 93 V HN 0.874 nan 8.190 nan 0.000 0.436 94 T N 4.545 119.074 114.554 -0.042 0.000 2.786 94 T HA 0.551 4.901 4.350 0.000 0.000 0.283 94 T C -0.401 174.188 174.700 -0.186 0.000 0.992 94 T CA -0.355 61.658 62.100 -0.145 0.000 0.954 94 T CB 1.498 70.244 68.868 -0.203 0.000 0.934 94 T HN 0.353 nan 8.240 nan 0.000 0.440 95 V N 5.214 125.017 119.914 -0.186 0.000 2.357 95 V HA 0.326 4.446 4.120 0.000 0.000 0.284 95 V C -0.047 175.942 176.094 -0.175 0.000 1.018 95 V CA -0.989 61.244 62.300 -0.112 0.000 0.841 95 V CB 0.710 32.520 31.823 -0.023 0.000 0.991 95 V HN 0.843 nan 8.190 nan 0.000 0.437 96 H N 5.135 124.209 119.070 0.007 0.000 2.548 96 H HA 0.286 4.842 4.556 0.000 0.000 0.331 96 H C 0.405 175.729 175.328 -0.008 0.000 1.093 96 H CA -0.252 55.798 56.048 0.004 0.000 1.367 96 H CB 0.860 30.624 29.762 0.004 0.000 1.455 96 H HN 0.699 nan 8.280 nan 0.000 0.519 97 N N 2.573 121.337 118.700 0.106 0.000 2.688 97 N HA -0.143 4.597 4.740 0.000 0.000 0.258 97 N C -1.696 173.820 175.510 0.009 0.000 1.016 97 N CA 0.237 53.318 53.050 0.051 0.000 0.747 97 N CB -0.624 37.892 38.487 0.047 0.000 0.895 97 N HN 0.576 nan 8.380 nan 0.000 0.543 98 P HA -0.141 nan 4.420 nan 0.000 0.216 98 P C 0.741 178.003 177.300 -0.063 0.000 1.150 98 P CA 1.206 64.280 63.100 -0.044 0.000 0.843 98 P CB 0.369 32.050 31.700 -0.032 0.000 0.787 99 I N 0.535 121.086 120.570 -0.033 0.000 2.336 99 I HA 0.290 4.460 4.170 0.000 0.000 0.292 99 I C 0.627 176.733 176.117 -0.017 0.000 0.991 99 I CA -0.775 60.508 61.300 -0.029 0.000 1.227 99 I CB 1.010 39.002 38.000 -0.013 0.000 1.366 99 I HN -0.183 nan 8.210 nan 0.000 0.466 100 I N 0.000 120.558 120.570 -0.020 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 100 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494