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 3g5g_1_N DATA FIRST_RESID 3 DATA SEQUENCE SFLLSKVSFV IKKIRLEKGM TQEDLAYKSN LDRTYISGIE RNSRNLTIKS DATA SEQUENCE LELIMKGLEV SDVVFFEMLI KEILK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.000 3 S C 0.000 174.666 174.600 0.110 0.000 0.000 3 S CA 0.000 58.256 58.200 0.093 0.000 0.000 3 S CB 0.000 63.245 63.200 0.076 0.000 0.000 4 F N 5.209 125.167 119.950 0.013 0.000 2.075 4 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 4 F C 1.631 177.440 175.800 0.016 0.000 1.113 4 F CA 2.015 60.019 58.000 0.007 0.000 1.218 4 F CB -0.116 38.885 39.000 0.000 0.000 0.984 4 F HN 0.638 nan 8.300 nan 0.000 0.472 5 L N 0.393 121.770 121.223 0.258 0.000 2.083 5 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 5 L C 2.200 179.097 176.870 0.045 0.000 1.083 5 L CA 1.473 56.408 54.840 0.158 0.000 0.752 5 L CB -0.971 41.216 42.059 0.213 0.000 0.899 5 L HN 0.360 nan 8.230 nan 0.000 0.433 6 L N -0.826 120.427 121.223 0.050 0.000 1.990 6 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 6 L C 2.670 179.537 176.870 -0.005 0.000 1.072 6 L CA 2.117 56.978 54.840 0.034 0.000 0.755 6 L CB -0.454 41.626 42.059 0.035 0.000 0.889 6 L HN 0.640 nan 8.230 nan 0.000 0.432 7 S N -1.164 114.497 115.700 -0.064 0.000 2.402 7 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 7 S C 1.916 176.454 174.600 -0.103 0.000 1.021 7 S CA 0.450 58.602 58.200 -0.082 0.000 0.974 7 S CB -0.181 62.949 63.200 -0.116 0.000 0.800 7 S HN 0.317 nan 8.310 nan 0.000 0.484 8 K N 1.454 121.723 120.400 -0.219 0.000 2.025 8 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 8 K C 2.277 178.879 176.600 0.004 0.000 1.049 8 K CA 1.124 57.302 56.287 -0.181 0.000 0.933 8 K CB -1.330 31.014 32.500 -0.261 0.000 0.714 8 K HN 0.368 nan 8.250 nan 0.000 0.438 9 V N 2.111 122.056 119.914 0.051 0.000 2.252 9 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 9 V C 2.603 178.789 176.094 0.155 0.000 1.056 9 V CA 2.438 64.831 62.300 0.155 0.000 1.022 9 V CB -0.783 31.143 31.823 0.173 0.000 0.641 9 V HN 0.474 nan 8.190 nan 0.000 0.445 10 S N -0.837 114.920 115.700 0.094 0.000 2.453 10 S HA -0.146 4.323 4.470 -0.000 0.000 0.231 10 S C 1.917 176.556 174.600 0.065 0.000 1.005 10 S CA 1.174 59.412 58.200 0.062 0.000 0.949 10 S CB -0.659 62.551 63.200 0.016 0.000 0.774 10 S HN 0.534 nan 8.310 nan 0.000 0.510 11 F N 2.188 122.104 119.950 -0.056 0.000 2.146 11 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 11 F C 2.166 177.917 175.800 -0.081 0.000 1.096 11 F CA 1.337 59.293 58.000 -0.072 0.000 1.275 11 F CB -0.265 38.676 39.000 -0.098 0.000 1.008 11 F HN 0.088 nan 8.300 nan 0.000 0.480 12 V N 0.517 120.491 119.914 0.099 0.000 2.453 12 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 12 V C 2.306 178.356 176.094 -0.073 0.000 1.048 12 V CA 1.806 64.052 62.300 -0.090 0.000 1.049 12 V CB -0.492 31.109 31.823 -0.370 0.000 0.672 12 V HN 0.339 nan 8.190 nan 0.000 0.457 13 I N -0.132 120.481 120.570 0.072 0.000 2.127 13 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 13 I C 2.602 178.702 176.117 -0.028 0.000 1.075 13 I CA 1.919 63.279 61.300 0.101 0.000 1.334 13 I CB -0.418 37.630 38.000 0.082 0.000 1.040 13 I HN 0.228 nan 8.210 nan 0.000 0.405 14 K N 1.170 121.506 120.400 -0.106 0.000 2.057 14 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 14 K C 2.253 178.730 176.600 -0.205 0.000 1.049 14 K CA 1.598 57.788 56.287 -0.162 0.000 0.931 14 K CB -0.066 32.301 32.500 -0.221 0.000 0.714 14 K HN 0.141 nan 8.250 nan 0.000 0.440 15 K N 0.747 120.968 120.400 -0.298 0.000 2.032 15 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 15 K C 2.056 178.572 176.600 -0.140 0.000 1.048 15 K CA 1.672 57.795 56.287 -0.272 0.000 0.927 15 K CB -0.120 32.193 32.500 -0.312 0.000 0.712 15 K HN 0.143 nan 8.250 nan 0.000 0.441 16 I N 0.414 120.927 120.570 -0.095 0.000 2.439 16 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 16 I C 2.675 178.773 176.117 -0.032 0.000 1.139 16 I CA 0.754 62.028 61.300 -0.043 0.000 1.438 16 I CB -0.230 37.773 38.000 0.006 0.000 1.085 16 I HN 0.213 nan 8.210 nan 0.000 0.427 17 R N 1.399 121.876 120.500 -0.038 0.000 2.083 17 R HA -0.174 4.165 4.340 -0.000 0.000 0.237 17 R C 2.274 178.550 176.300 -0.040 0.000 1.137 17 R CA 1.612 57.693 56.100 -0.032 0.000 0.951 17 R CB -0.195 30.082 30.300 -0.038 0.000 0.851 17 R HN 0.318 nan 8.270 nan 0.000 0.434 18 L N 0.094 121.280 121.223 -0.062 0.000 2.109 18 L HA -0.094 4.245 4.340 -0.000 0.000 0.207 18 L C 2.335 179.179 176.870 -0.044 0.000 1.086 18 L CA 1.287 56.093 54.840 -0.058 0.000 0.760 18 L CB -0.430 41.582 42.059 -0.079 0.000 0.910 18 L HN 0.290 nan 8.230 nan 0.000 0.437 19 E N 0.181 120.353 120.200 -0.046 0.000 2.118 19 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 19 E C 1.832 178.419 176.600 -0.020 0.000 0.992 19 E CA 0.921 57.301 56.400 -0.033 0.000 0.804 19 E CB 0.159 29.839 29.700 -0.033 0.000 0.741 19 E HN 0.245 nan 8.360 nan 0.000 0.458 20 K N -0.672 119.718 120.400 -0.017 0.000 2.459 20 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 20 K C 1.015 177.611 176.600 -0.007 0.000 1.030 20 K CA 0.763 57.046 56.287 -0.007 0.000 1.026 20 K CB 0.545 33.045 32.500 -0.001 0.000 0.809 20 K HN 0.273 nan 8.250 nan 0.000 0.504 21 G N 2.079 110.871 108.800 -0.013 0.000 2.198 21 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.257 21 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.257 21 G C -0.035 174.860 174.900 -0.008 0.000 1.042 21 G CA 0.311 45.403 45.100 -0.013 0.000 0.791 21 G HN 0.233 nan 8.290 nan 0.000 0.502 22 M N 1.419 121.014 119.600 -0.007 0.000 2.264 22 M HA 0.449 4.928 4.480 -0.000 0.000 0.352 22 M C 1.199 177.496 176.300 -0.005 0.000 1.173 22 M CA -0.213 55.087 55.300 0.001 0.000 1.075 22 M CB 1.437 34.044 32.600 0.010 0.000 1.621 22 M HN 0.386 nan 8.290 nan 0.000 0.457 23 T N -0.871 113.682 114.554 -0.001 0.000 2.754 23 T HA 0.166 4.516 4.350 -0.000 0.000 0.286 23 T C 0.822 175.524 174.700 0.004 0.000 0.997 23 T CA -0.490 61.608 62.100 -0.003 0.000 0.982 23 T CB 0.768 69.634 68.868 -0.003 0.000 1.027 23 T HN 0.737 nan 8.240 nan 0.000 0.529 24 Q N 0.318 120.119 119.800 0.000 0.000 2.124 24 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 24 Q C 2.383 178.399 176.000 0.027 0.000 0.977 24 Q CA 1.585 57.391 55.803 0.006 0.000 0.850 24 Q CB -0.099 28.637 28.738 -0.003 0.000 0.901 24 Q HN 0.814 nan 8.270 nan 0.000 0.429 25 E N 1.056 121.274 120.200 0.030 0.000 2.153 25 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 25 E C 1.062 177.712 176.600 0.083 0.000 0.988 25 E CA 1.045 57.474 56.400 0.049 0.000 0.811 25 E CB -0.197 29.520 29.700 0.027 0.000 0.746 25 E HN 0.341 nan 8.360 nan 0.000 0.466 26 D N 1.080 121.519 120.400 0.065 0.000 2.097 26 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 26 D C 2.008 178.382 176.300 0.122 0.000 0.989 26 D CA 0.583 54.642 54.000 0.097 0.000 0.827 26 D CB -0.241 40.590 40.800 0.052 0.000 0.966 26 D HN 0.111 nan 8.370 nan 0.000 0.456 27 L N 0.941 122.205 121.223 0.069 0.000 2.027 27 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 27 L C 2.133 179.035 176.870 0.053 0.000 1.074 27 L CA 1.667 56.535 54.840 0.047 0.000 0.745 27 L CB -1.012 41.057 42.059 0.018 0.000 0.898 27 L HN -0.032 nan 8.230 nan 0.000 0.433 28 A N -1.213 121.650 122.820 0.072 0.000 1.883 28 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 28 A C 2.366 179.999 177.584 0.081 0.000 1.186 28 A CA 2.044 54.127 52.037 0.076 0.000 0.624 28 A CB -1.346 17.705 19.000 0.086 0.000 0.822 28 A HN 0.652 nan 8.150 nan 0.000 0.444 29 Y N 0.480 120.786 120.300 0.010 0.000 2.165 29 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 29 Y C 2.110 178.012 175.900 0.004 0.000 1.155 29 Y CA 2.254 60.358 58.100 0.006 0.000 1.164 29 Y CB 0.004 38.465 38.460 0.003 0.000 0.978 29 Y HN 0.110 nan 8.280 nan 0.000 0.513 30 K N 0.013 120.322 120.400 -0.151 0.000 2.217 30 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 30 K C 1.905 178.394 176.600 -0.186 0.000 1.051 30 K CA 1.252 57.403 56.287 -0.226 0.000 0.952 30 K CB -0.189 32.297 32.500 -0.024 0.000 0.736 30 K HN 0.347 nan 8.250 nan 0.000 0.453 31 S N 0.709 116.341 115.700 -0.112 0.000 2.524 31 S HA 0.055 4.525 4.470 -0.000 0.000 0.216 31 S C 0.331 174.884 174.600 -0.077 0.000 0.987 31 S CA -0.251 57.906 58.200 -0.072 0.000 0.909 31 S CB 0.050 63.240 63.200 -0.018 0.000 0.781 31 S HN 0.274 nan 8.310 nan 0.000 0.521 32 N N 0.828 119.462 118.700 -0.110 0.000 2.776 32 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 32 N C -0.756 174.738 175.510 -0.026 0.000 1.112 32 N CA 0.510 53.513 53.050 -0.078 0.000 0.733 32 N CB -1.410 37.029 38.487 -0.079 0.000 1.097 32 N HN 0.403 nan 8.380 nan 0.000 0.558 33 L N 0.072 121.302 121.223 0.011 0.000 2.332 33 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 33 L C 0.850 177.766 176.870 0.076 0.000 1.016 33 L CA -0.711 54.167 54.840 0.063 0.000 0.809 33 L CB 1.187 43.346 42.059 0.167 0.000 1.280 33 L HN -0.069 nan 8.230 nan 0.000 0.447 34 D N 0.389 120.843 120.400 0.089 0.000 2.382 34 D HA 0.050 4.690 4.640 -0.000 0.000 0.245 34 D C 0.912 177.284 176.300 0.119 0.000 1.120 34 D CA 0.032 54.084 54.000 0.088 0.000 0.890 34 D CB 1.382 42.222 40.800 0.066 0.000 1.201 34 D HN 0.398 nan 8.370 nan 0.000 0.433 35 R N 0.310 120.861 120.500 0.084 0.000 2.096 35 R HA -0.178 4.161 4.340 -0.000 0.000 0.240 35 R C 2.309 178.651 176.300 0.069 0.000 1.139 35 R CA 2.328 58.469 56.100 0.068 0.000 0.952 35 R CB -0.502 29.828 30.300 0.050 0.000 0.854 35 R HN 0.613 nan 8.270 nan 0.000 0.436 36 T N -1.967 112.635 114.554 0.079 0.000 2.759 36 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 36 T C 1.776 176.545 174.700 0.116 0.000 1.042 36 T CA 1.310 63.458 62.100 0.079 0.000 1.140 36 T CB -0.544 68.369 68.868 0.074 0.000 0.864 36 T HN 0.272 nan 8.240 nan 0.000 0.455 37 Y N 1.954 122.257 120.300 0.004 0.000 2.200 37 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 37 Y C 2.158 178.059 175.900 0.003 0.000 1.137 37 Y CA 0.396 58.498 58.100 0.003 0.000 1.163 37 Y CB -0.429 38.031 38.460 0.000 0.000 0.988 37 Y HN 0.095 nan 8.280 nan 0.000 0.518 38 I N -0.763 119.784 120.570 -0.039 0.000 2.142 38 I HA -0.307 3.862 4.170 -0.000 0.000 0.240 38 I C 2.728 178.785 176.117 -0.101 0.000 1.078 38 I CA 1.841 63.077 61.300 -0.106 0.000 1.343 38 I CB -1.741 36.248 38.000 -0.020 0.000 1.046 38 I HN 0.254 nan 8.210 nan 0.000 0.405 39 S N 0.902 116.576 115.700 -0.044 0.000 2.359 39 S HA -0.186 4.283 4.470 -0.000 0.000 0.223 39 S C 2.212 176.784 174.600 -0.046 0.000 1.039 39 S CA 1.934 60.114 58.200 -0.033 0.000 1.042 39 S CB -0.801 62.397 63.200 -0.005 0.000 0.915 39 S HN 0.550 nan 8.310 nan 0.000 0.439 40 G N 1.176 109.948 108.800 -0.047 0.000 2.440 40 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 40 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 40 G C 1.434 176.272 174.900 -0.103 0.000 1.154 40 G CA 1.058 46.128 45.100 -0.050 0.000 0.767 40 G HN 0.582 nan 8.290 nan 0.000 0.552 41 I N 0.357 120.805 120.570 -0.204 0.000 2.226 41 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 41 I C 2.804 178.858 176.117 -0.105 0.000 1.100 41 I CA 1.391 62.567 61.300 -0.208 0.000 1.374 41 I CB -0.108 37.695 38.000 -0.329 0.000 1.057 41 I HN 0.269 nan 8.210 nan 0.000 0.413 42 E N -0.355 119.792 120.200 -0.088 0.000 2.122 42 E HA -0.084 4.265 4.350 -0.000 0.000 0.190 42 E C 2.227 178.806 176.600 -0.035 0.000 0.977 42 E CA 0.432 56.798 56.400 -0.056 0.000 0.820 42 E CB 0.130 29.793 29.700 -0.061 0.000 0.770 42 E HN 0.280 nan 8.360 nan 0.000 0.462 43 R N 0.323 120.803 120.500 -0.032 0.000 2.167 43 R HA 0.097 4.437 4.340 -0.000 0.000 0.201 43 R C 0.865 177.159 176.300 -0.010 0.000 1.024 43 R CA 0.570 56.660 56.100 -0.017 0.000 1.053 43 R CB 0.288 30.578 30.300 -0.016 0.000 0.987 43 R HN -0.010 nan 8.270 nan 0.000 0.493 44 N N 0.224 118.916 118.700 -0.014 0.000 2.204 44 N HA -0.023 4.717 4.740 -0.000 0.000 0.219 44 N C -0.655 174.852 175.510 -0.004 0.000 1.151 44 N CA 0.535 53.583 53.050 -0.004 0.000 0.867 44 N CB 0.578 39.066 38.487 0.001 0.000 1.043 44 N HN 0.118 nan 8.380 nan 0.000 0.516 45 S N -0.525 115.168 115.700 -0.012 0.000 3.549 45 S HA -0.256 4.213 4.470 -0.000 0.000 0.366 45 S C 0.172 174.768 174.600 -0.007 0.000 1.012 45 S CA 0.435 58.630 58.200 -0.009 0.000 1.141 45 S CB -1.566 61.636 63.200 0.003 0.000 0.910 45 S HN 0.187 nan 8.310 nan 0.000 0.471 46 R N 1.666 122.152 120.500 -0.022 0.000 2.582 46 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 46 R C 0.884 177.179 176.300 -0.009 0.000 1.078 46 R CA -0.709 55.389 56.100 -0.003 0.000 1.127 46 R CB 0.288 30.590 30.300 0.002 0.000 1.038 46 R HN 0.605 nan 8.270 nan 0.000 0.500 47 N N 0.712 119.436 118.700 0.039 0.000 2.317 47 N HA 0.349 5.089 4.740 -0.000 0.000 0.245 47 N C -0.668 174.890 175.510 0.079 0.000 1.294 47 N CA -0.196 52.885 53.050 0.053 0.000 0.924 47 N CB 0.464 38.991 38.487 0.067 0.000 1.186 47 N HN 0.459 nan 8.380 nan 0.000 0.495 48 L N -2.213 119.062 121.223 0.088 0.000 2.612 48 L HA 0.520 4.859 4.340 -0.000 0.000 0.256 48 L C -0.520 176.409 176.870 0.098 0.000 0.949 48 L CA -0.793 54.120 54.840 0.122 0.000 0.867 48 L CB 1.511 43.593 42.059 0.038 0.000 1.417 48 L HN 0.608 nan 8.230 nan 0.000 0.414 49 T N -0.222 114.397 114.554 0.107 0.000 2.902 49 T HA 0.432 4.782 4.350 -0.000 0.000 0.280 49 T C 1.362 176.095 174.700 0.054 0.000 0.992 49 T CA -0.786 61.356 62.100 0.070 0.000 1.015 49 T CB 0.979 69.881 68.868 0.056 0.000 1.044 49 T HN 0.546 nan 8.240 nan 0.000 0.520 50 I N 0.927 121.525 120.570 0.046 0.000 2.163 50 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 50 I C 2.529 178.658 176.117 0.020 0.000 1.085 50 I CA 1.647 62.972 61.300 0.041 0.000 1.347 50 I CB -1.236 36.792 38.000 0.047 0.000 1.044 50 I HN 0.805 nan 8.210 nan 0.000 0.408 51 K N 0.467 120.878 120.400 0.018 0.000 2.074 51 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 51 K C 2.276 178.878 176.600 0.004 0.000 1.048 51 K CA 1.912 58.203 56.287 0.007 0.000 0.926 51 K CB -0.200 32.303 32.500 0.005 0.000 0.713 51 K HN 0.213 nan 8.250 nan 0.000 0.444 52 S N 1.319 117.036 115.700 0.029 0.000 2.383 52 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 52 S C 1.802 176.406 174.600 0.007 0.000 1.026 52 S CA 0.623 58.859 58.200 0.061 0.000 0.981 52 S CB -0.107 63.197 63.200 0.172 0.000 0.818 52 S HN 0.250 nan 8.310 nan 0.000 0.472 53 L N 1.281 122.485 121.223 -0.031 0.000 2.046 53 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 53 L C 2.616 179.376 176.870 -0.183 0.000 1.077 53 L CA 1.675 56.434 54.840 -0.135 0.000 0.747 53 L CB -0.378 41.600 42.059 -0.135 0.000 0.896 53 L HN 0.415 nan 8.230 nan 0.000 0.432 54 E N -0.108 120.029 120.200 -0.105 0.000 2.106 54 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 54 E C 2.368 178.916 176.600 -0.087 0.000 0.984 54 E CA 0.798 57.140 56.400 -0.097 0.000 0.806 54 E CB 0.022 29.697 29.700 -0.041 0.000 0.750 54 E HN 0.508 nan 8.360 nan 0.000 0.458 55 L N 0.530 121.717 121.223 -0.060 0.000 2.056 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 55 L C 2.449 179.282 176.870 -0.063 0.000 1.078 55 L CA 0.852 55.663 54.840 -0.049 0.000 0.749 55 L CB -0.232 41.813 42.059 -0.023 0.000 0.901 55 L HN 0.266 nan 8.230 nan 0.000 0.433 56 I N -0.745 119.778 120.570 -0.079 0.000 2.252 56 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 56 I C 2.538 178.584 176.117 -0.119 0.000 1.102 56 I CA 1.313 62.560 61.300 -0.089 0.000 1.385 56 I CB -0.135 37.809 38.000 -0.094 0.000 1.064 56 I HN 0.248 nan 8.210 nan 0.000 0.414 57 M N 0.284 119.765 119.600 -0.198 0.000 2.149 57 M HA -0.241 4.238 4.480 -0.000 0.000 0.261 57 M C 2.370 178.616 176.300 -0.090 0.000 1.064 57 M CA 1.659 56.848 55.300 -0.185 0.000 1.102 57 M CB -0.383 32.046 32.600 -0.285 0.000 1.369 57 M HN 0.135 nan 8.290 nan 0.000 0.408 58 K N 0.446 120.799 120.400 -0.079 0.000 2.057 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 58 K C 1.954 178.529 176.600 -0.042 0.000 1.050 58 K CA 1.645 57.901 56.287 -0.051 0.000 0.935 58 K CB -0.360 32.109 32.500 -0.050 0.000 0.715 58 K HN 0.372 nan 8.250 nan 0.000 0.439 59 G N 1.649 110.421 108.800 -0.047 0.000 2.422 59 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 59 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 59 G C 1.507 176.398 174.900 -0.014 0.000 1.146 59 G CA 0.569 45.648 45.100 -0.035 0.000 0.769 59 G HN 0.262 nan 8.290 nan 0.000 0.547 60 L N -0.045 121.169 121.223 -0.015 0.000 2.551 60 L HA 0.126 4.465 4.340 -0.000 0.000 0.228 60 L C 0.741 177.614 176.870 0.005 0.000 1.153 60 L CA 0.165 55.006 54.840 0.002 0.000 0.851 60 L CB -0.415 41.653 42.059 0.014 0.000 0.959 60 L HN 0.286 nan 8.230 nan 0.000 0.451 61 E N -0.008 120.190 120.200 -0.003 0.000 2.210 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 61 E C -0.482 176.124 176.600 0.009 0.000 1.339 61 E CA 0.115 56.515 56.400 0.000 0.000 0.699 61 E CB -1.032 28.671 29.700 0.005 0.000 1.126 61 E HN 0.157 nan 8.360 nan 0.000 0.355 62 V N 1.250 121.170 119.914 0.011 0.000 2.680 62 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 62 V C 0.167 176.275 176.094 0.023 0.000 1.052 62 V CA 0.071 62.389 62.300 0.030 0.000 0.908 62 V CB 2.164 34.028 31.823 0.068 0.000 1.001 62 V HN 0.414 nan 8.190 nan 0.000 0.431 63 S N 4.000 119.723 115.700 0.038 0.000 2.585 63 S HA 0.155 4.624 4.470 -0.000 0.000 0.273 63 S C 0.853 175.491 174.600 0.062 0.000 1.339 63 S CA -0.048 58.178 58.200 0.044 0.000 1.028 63 S CB 0.932 64.164 63.200 0.053 0.000 0.906 63 S HN 0.784 nan 8.310 nan 0.000 0.528 64 D N 1.762 122.206 120.400 0.073 0.000 2.160 64 D HA -0.161 4.479 4.640 -0.000 0.000 0.189 64 D C 2.090 178.549 176.300 0.264 0.000 1.003 64 D CA 1.577 55.667 54.000 0.149 0.000 0.846 64 D CB -0.798 40.153 40.800 0.252 0.000 0.949 64 D HN 0.408 nan 8.370 nan 0.000 0.446 65 V N 1.307 121.360 119.914 0.232 0.000 2.287 65 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 65 V C 2.744 178.951 176.094 0.189 0.000 1.053 65 V CA 1.886 64.326 62.300 0.234 0.000 1.027 65 V CB -0.646 31.262 31.823 0.141 0.000 0.646 65 V HN 0.206 nan 8.190 nan 0.000 0.447 66 V N -1.221 118.767 119.914 0.123 0.000 2.427 66 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 66 V C 2.169 178.294 176.094 0.052 0.000 1.051 66 V CA 2.172 64.518 62.300 0.076 0.000 1.048 66 V CB -0.784 31.066 31.823 0.046 0.000 0.666 66 V HN 0.455 nan 8.190 nan 0.000 0.456 67 F N 1.037 120.921 119.950 -0.109 0.000 2.075 67 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 67 F C 1.950 177.604 175.800 -0.243 0.000 1.113 67 F CA 2.365 60.219 58.000 -0.243 0.000 1.218 67 F CB -0.392 38.340 39.000 -0.447 0.000 0.984 67 F HN 0.233 nan 8.300 nan 0.000 0.472 68 F N 0.844 120.953 119.950 0.266 0.000 2.269 68 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 68 F C 2.390 178.206 175.800 0.026 0.000 1.082 68 F CA 1.455 59.545 58.000 0.151 0.000 1.360 68 F CB -1.030 38.069 39.000 0.166 0.000 1.041 68 F HN 0.068 nan 8.300 nan 0.000 0.512 69 E N -0.138 120.159 120.200 0.162 0.000 2.072 69 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 69 E C 2.277 178.881 176.600 0.008 0.000 0.985 69 E CA 1.214 57.663 56.400 0.081 0.000 0.801 69 E CB -0.161 29.578 29.700 0.065 0.000 0.750 69 E HN 0.350 nan 8.360 nan 0.000 0.452 70 M N 0.368 119.925 119.600 -0.071 0.000 2.159 70 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 70 M C 2.373 178.581 176.300 -0.153 0.000 1.063 70 M CA 1.000 56.221 55.300 -0.132 0.000 1.110 70 M CB -0.142 32.324 32.600 -0.224 0.000 1.374 70 M HN 0.232 nan 8.290 nan 0.000 0.411 71 L N 0.622 121.718 121.223 -0.212 0.000 2.017 71 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 71 L C 2.254 179.124 176.870 0.001 0.000 1.073 71 L CA 1.815 56.582 54.840 -0.122 0.000 0.745 71 L CB -0.362 41.677 42.059 -0.034 0.000 0.894 71 L HN 0.304 nan 8.230 nan 0.000 0.432 72 I N 0.089 120.689 120.570 0.050 0.000 2.163 72 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 72 I C 2.581 178.713 176.117 0.024 0.000 1.085 72 I CA 1.472 62.805 61.300 0.055 0.000 1.347 72 I CB -0.308 37.731 38.000 0.065 0.000 1.044 72 I HN 0.230 nan 8.210 nan 0.000 0.408 73 K N 0.281 120.684 120.400 0.006 0.000 2.074 73 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 73 K C 2.117 178.705 176.600 -0.020 0.000 1.048 73 K CA 1.880 58.164 56.287 -0.005 0.000 0.926 73 K CB -0.103 32.391 32.500 -0.010 0.000 0.713 73 K HN 0.112 nan 8.250 nan 0.000 0.444 74 E N 0.781 120.957 120.200 -0.040 0.000 2.072 74 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 74 E C 1.686 178.233 176.600 -0.089 0.000 0.985 74 E CA 1.069 57.414 56.400 -0.091 0.000 0.801 74 E CB -0.045 29.588 29.700 -0.112 0.000 0.750 74 E HN 0.262 nan 8.360 nan 0.000 0.452 75 I N -0.096 120.465 120.570 -0.014 0.000 2.361 75 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 75 I C 1.934 178.100 176.117 0.082 0.000 1.133 75 I CA 0.743 62.093 61.300 0.084 0.000 1.413 75 I CB -0.097 37.994 38.000 0.152 0.000 1.073 75 I HN 0.124 nan 8.210 nan 0.000 0.424 76 L N 0.672 121.916 121.223 0.034 0.000 2.179 76 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 76 L C 1.875 178.749 176.870 0.006 0.000 1.096 76 L CA 0.616 55.469 54.840 0.022 0.000 0.779 76 L CB -0.870 41.197 42.059 0.014 0.000 0.922 76 L HN 0.118 nan 8.230 nan 0.000 0.443 77 K N 0.000 120.390 120.400 -0.017 0.000 2.780 77 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 77 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 77 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543