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 3gsh_1_B DATA FIRST_RESID 1 DATA SEQUENCE LNcGQVDSKM KPcLTYVQGG PGPSGEccNG VRDLHNQAQS SGDRQTVcNc DATA SEQUENCE LKGIARGIHN LNLNNAASIP SKcNVNVPYT ISPDIDcSRI Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.064 42.059 0.009 0.000 0.961 2 N N -2.455 116.251 118.700 0.011 0.000 2.509 2 N HA 0.328 5.075 4.740 0.011 0.000 0.280 2 N C 0.730 176.247 175.510 0.012 0.000 1.306 2 N CA -0.271 52.784 53.050 0.009 0.000 0.782 2 N CB 1.036 39.527 38.487 0.007 0.000 1.493 2 N HN -0.052 nan 8.380 nan 0.000 0.498 3 c N -0.876 117.731 118.600 0.010 0.000 2.432 3 c HA 0.155 4.732 4.570 0.011 0.000 0.282 3 c C 2.434 176.533 174.090 0.015 0.000 1.388 3 c CA 0.896 57.233 56.329 0.013 0.000 1.777 3 c CB -1.679 40.836 42.510 0.008 0.000 1.882 3 c HN 0.920 nan 8.230 nan 0.000 0.520 4 G N 0.015 108.823 108.800 0.013 0.000 2.402 4 G HA2 -0.204 3.763 3.960 0.011 0.000 0.216 4 G HA3 -0.204 3.763 3.960 0.011 0.000 0.216 4 G C 1.592 176.501 174.900 0.016 0.000 1.162 4 G CA 0.464 45.573 45.100 0.014 0.000 0.777 4 G HN 0.629 nan 8.290 nan 0.000 0.539 5 Q N -0.292 119.517 119.800 0.016 0.000 2.079 5 Q HA -0.029 4.318 4.340 0.011 0.000 0.200 5 Q C 2.868 178.882 176.000 0.024 0.000 0.974 5 Q CA 1.186 57.000 55.803 0.018 0.000 0.840 5 Q CB -0.150 28.598 28.738 0.017 0.000 0.898 5 Q HN 0.376 nan 8.270 nan 0.000 0.430 6 V N 1.510 121.440 119.914 0.027 0.000 2.261 6 V HA -0.291 3.836 4.120 0.011 0.000 0.246 6 V C 2.097 178.212 176.094 0.034 0.000 1.047 6 V CA 2.107 64.428 62.300 0.035 0.000 1.015 6 V CB -0.648 31.198 31.823 0.038 0.000 0.642 6 V HN 0.503 nan 8.190 nan 0.000 0.446 7 D N -0.348 120.069 120.400 0.029 0.000 2.123 7 D HA -0.211 4.435 4.640 0.011 0.000 0.196 7 D C 2.385 178.702 176.300 0.027 0.000 0.992 7 D CA 1.881 55.898 54.000 0.028 0.000 0.833 7 D CB 0.132 40.946 40.800 0.023 0.000 0.954 7 D HN 0.421 nan 8.370 nan 0.000 0.455 8 S N -0.034 115.681 115.700 0.024 0.000 2.356 8 S HA -0.162 4.314 4.470 0.011 0.000 0.223 8 S C 1.936 176.550 174.600 0.024 0.000 1.032 8 S CA 1.342 59.555 58.200 0.022 0.000 1.005 8 S CB -0.080 63.132 63.200 0.018 0.000 0.867 8 S HN 0.220 nan 8.310 nan 0.000 0.449 9 K N -0.007 120.408 120.400 0.026 0.000 2.147 9 K HA 0.042 4.368 4.320 0.011 0.000 0.205 9 K C 1.867 178.485 176.600 0.031 0.000 1.049 9 K CA 1.160 57.463 56.287 0.028 0.000 0.936 9 K CB -0.097 32.421 32.500 0.031 0.000 0.722 9 K HN 0.376 nan 8.250 nan 0.000 0.446 10 M N 0.328 119.950 119.600 0.035 0.000 2.509 10 M HA 0.019 4.506 4.480 0.011 0.000 0.250 10 M C 1.344 177.668 176.300 0.041 0.000 1.132 10 M CA 0.889 56.214 55.300 0.041 0.000 1.080 10 M CB -0.116 32.512 32.600 0.047 0.000 1.408 10 M HN 0.011 nan 8.290 nan 0.000 0.484 11 K N 0.769 121.189 120.400 0.034 0.000 2.089 11 K HA -0.174 4.152 4.320 0.011 0.000 0.210 11 K C -0.758 175.864 176.600 0.036 0.000 1.048 11 K CA 1.476 57.783 56.287 0.033 0.000 0.926 11 K CB -1.204 31.311 32.500 0.026 0.000 0.714 11 K HN 0.209 nan 8.250 nan 0.000 0.448 12 P HA -0.135 nan 4.420 nan 0.000 0.222 12 P C 0.462 177.789 177.300 0.045 0.000 1.142 12 P CA 1.041 64.159 63.100 0.030 0.000 0.788 12 P CB 0.000 31.711 31.700 0.018 0.000 0.767 13 c N -2.359 116.279 118.600 0.062 0.000 2.618 13 c HA 0.157 4.734 4.570 0.011 0.000 0.264 13 c C 2.411 176.576 174.090 0.126 0.000 1.334 13 c CA -0.353 56.041 56.329 0.109 0.000 1.731 13 c CB -1.819 40.760 42.510 0.116 0.000 1.852 13 c HN 0.200 nan 8.230 nan 0.000 0.566 14 L N 2.609 123.881 121.223 0.081 0.000 1.990 14 L HA -0.171 4.176 4.340 0.011 0.000 0.213 14 L C 2.802 179.715 176.870 0.071 0.000 1.072 14 L CA 2.918 57.797 54.840 0.064 0.000 0.755 14 L CB -1.123 40.964 42.059 0.047 0.000 0.889 14 L HN 0.455 nan 8.230 nan 0.000 0.432 15 T N -3.554 111.049 114.554 0.081 0.000 2.867 15 T HA -0.259 4.098 4.350 0.011 0.000 0.268 15 T C 1.887 176.658 174.700 0.117 0.000 1.057 15 T CA 1.397 63.544 62.100 0.079 0.000 1.136 15 T CB -1.015 67.894 68.868 0.068 0.000 0.874 15 T HN 0.452 nan 8.240 nan 0.000 0.466 16 Y N 3.209 123.513 120.300 0.007 0.000 2.163 16 Y HA -0.030 4.526 4.550 0.010 0.000 0.288 16 Y C 2.426 178.329 175.900 0.005 0.000 1.136 16 Y CA 1.234 59.337 58.100 0.005 0.000 1.147 16 Y CB -0.560 37.902 38.460 0.002 0.000 0.987 16 Y HN 0.185 nan 8.280 nan 0.000 0.509 17 V N -1.429 118.441 119.914 -0.074 0.000 3.217 17 V HA -0.109 4.018 4.120 0.011 0.000 0.264 17 V C 1.327 177.345 176.094 -0.127 0.000 1.135 17 V CA 1.531 63.718 62.300 -0.188 0.000 1.142 17 V CB -0.729 31.055 31.823 -0.065 0.000 0.754 17 V HN 0.443 nan 8.190 nan 0.000 0.484 18 Q N 0.883 120.646 119.800 -0.063 0.000 2.320 18 Q HA 0.385 4.731 4.340 0.011 0.000 0.201 18 Q C 1.629 177.602 176.000 -0.045 0.000 0.910 18 Q CA 0.537 56.318 55.803 -0.036 0.000 0.946 18 Q CB 0.605 29.346 28.738 0.007 0.000 1.062 18 Q HN 0.896 nan 8.270 nan 0.000 0.503 19 G N -0.185 108.560 108.800 -0.091 0.000 2.179 19 G HA2 -0.207 3.760 3.960 0.011 0.000 0.220 19 G HA3 -0.207 3.760 3.960 0.011 0.000 0.220 19 G C 0.431 175.319 174.900 -0.019 0.000 0.990 19 G CA -0.445 44.606 45.100 -0.082 0.000 0.646 19 G HN 0.521 nan 8.290 nan 0.000 0.517 20 G N 0.528 109.343 108.800 0.025 0.000 2.653 20 G HA2 0.599 4.565 3.960 0.011 0.000 0.265 20 G HA3 0.599 4.565 3.960 0.011 0.000 0.265 20 G C -1.366 173.630 174.900 0.160 0.000 1.237 20 G CA -0.174 44.972 45.100 0.077 0.000 0.946 20 G HN 0.320 nan 8.290 nan 0.000 0.522 21 P HA 0.483 nan 4.420 nan 0.000 0.274 21 P C 0.306 177.706 177.300 0.167 0.000 1.246 21 P CA 0.531 63.721 63.100 0.150 0.000 0.795 21 P CB 1.429 33.169 31.700 0.067 0.000 1.006 22 G N 0.293 109.100 108.800 0.011 0.000 2.350 22 G HA2 0.168 4.135 3.960 0.011 0.000 0.282 22 G HA3 0.168 4.135 3.960 0.011 0.000 0.282 22 G C -3.273 171.159 174.900 -0.780 0.000 1.314 22 G CA -0.803 44.079 45.100 -0.364 0.000 0.915 22 G HN 0.523 nan 8.290 nan 0.000 0.499 23 P HA 0.409 nan 4.420 nan 0.000 0.275 23 P C 0.530 177.625 177.300 -0.341 0.000 1.228 23 P CA 0.211 62.806 63.100 -0.841 0.000 0.786 23 P CB 1.367 32.691 31.700 -0.628 0.000 0.927 24 S N 0.933 116.512 115.700 -0.202 0.000 2.589 24 S HA 0.203 4.680 4.470 0.011 0.000 0.265 24 S C 1.808 176.354 174.600 -0.090 0.000 1.342 24 S CA 0.108 58.243 58.200 -0.108 0.000 1.005 24 S CB 0.081 63.248 63.200 -0.055 0.000 0.909 24 S HN 0.599 nan 8.310 nan 0.000 0.555 25 G N 0.638 109.401 108.800 -0.062 0.000 2.442 25 G HA2 -0.168 3.799 3.960 0.011 0.000 0.219 25 G HA3 -0.168 3.799 3.960 0.011 0.000 0.219 25 G C 1.115 175.995 174.900 -0.033 0.000 1.141 25 G CA 0.888 45.961 45.100 -0.046 0.000 0.763 25 G HN 0.797 nan 8.290 nan 0.000 0.554 26 E N -0.552 119.632 120.200 -0.026 0.000 2.077 26 E HA -0.100 4.257 4.350 0.011 0.000 0.193 26 E C 2.416 179.010 176.600 -0.011 0.000 0.989 26 E CA 0.991 57.383 56.400 -0.013 0.000 0.800 26 E CB -0.538 29.158 29.700 -0.006 0.000 0.746 26 E HN 0.423 nan 8.360 nan 0.000 0.452 27 c N -0.043 118.545 118.600 -0.020 0.000 2.436 27 c HA -0.189 4.388 4.570 0.011 0.000 0.277 27 c C 2.723 176.803 174.090 -0.017 0.000 1.241 27 c CA 0.953 57.275 56.329 -0.012 0.000 1.721 27 c CB -1.069 41.427 42.510 -0.023 0.000 2.043 27 c HN 0.574 nan 8.230 nan 0.000 0.472 28 c N 1.344 119.920 118.600 -0.040 0.000 2.413 28 c HA -0.091 4.486 4.570 0.011 0.000 0.277 28 c C 2.494 176.576 174.090 -0.015 0.000 1.265 28 c CA 1.502 57.810 56.329 -0.034 0.000 1.752 28 c CB -1.823 40.657 42.510 -0.050 0.000 1.998 28 c HN 0.721 nan 8.230 nan 0.000 0.489 29 N N 0.994 119.687 118.700 -0.011 0.000 2.104 29 N HA -0.076 4.670 4.740 0.011 0.000 0.190 29 N C 1.940 177.457 175.510 0.012 0.000 1.024 29 N CA 1.802 54.852 53.050 0.001 0.000 0.853 29 N CB -0.865 37.622 38.487 -0.000 0.000 1.008 29 N HN 0.619 nan 8.380 nan 0.000 0.424 30 G N 0.794 109.602 108.800 0.013 0.000 2.421 30 G HA2 -0.185 3.782 3.960 0.011 0.000 0.216 30 G HA3 -0.185 3.782 3.960 0.011 0.000 0.216 30 G C 1.662 176.581 174.900 0.032 0.000 1.171 30 G CA 1.084 46.197 45.100 0.023 0.000 0.775 30 G HN 0.224 nan 8.290 nan 0.000 0.543 31 V N 0.647 120.577 119.914 0.027 0.000 2.343 31 V HA -0.141 3.986 4.120 0.011 0.000 0.247 31 V C 2.706 178.831 176.094 0.052 0.000 1.051 31 V CA 2.056 64.375 62.300 0.033 0.000 1.036 31 V CB -0.592 31.237 31.823 0.009 0.000 0.654 31 V HN 0.369 nan 8.190 nan 0.000 0.451 32 R N 0.415 120.938 120.500 0.038 0.000 2.083 32 R HA -0.246 4.101 4.340 0.011 0.000 0.237 32 R C 2.218 178.575 176.300 0.095 0.000 1.137 32 R CA 2.270 58.409 56.100 0.064 0.000 0.951 32 R CB -0.537 29.784 30.300 0.035 0.000 0.851 32 R HN 0.585 nan 8.270 nan 0.000 0.434 33 D N -0.043 120.393 120.400 0.060 0.000 2.116 33 D HA -0.192 4.455 4.640 0.011 0.000 0.193 33 D C 1.770 178.104 176.300 0.056 0.000 0.998 33 D CA 1.091 55.120 54.000 0.049 0.000 0.836 33 D CB -0.096 40.724 40.800 0.034 0.000 0.951 33 D HN 0.163 nan 8.370 nan 0.000 0.449 34 L N 0.027 121.291 121.223 0.068 0.000 2.046 34 L HA -0.105 4.241 4.340 0.011 0.000 0.208 34 L C 2.306 179.231 176.870 0.092 0.000 1.077 34 L CA 1.792 56.674 54.840 0.071 0.000 0.747 34 L CB -1.242 40.862 42.059 0.076 0.000 0.896 34 L HN 0.286 nan 8.230 nan 0.000 0.432 35 H N -0.917 118.165 119.070 0.020 0.000 2.421 35 H HA -0.097 4.469 4.556 0.016 0.000 0.298 35 H C 1.977 177.322 175.328 0.028 0.000 1.087 35 H CA 1.801 57.861 56.048 0.021 0.000 1.330 35 H CB 0.152 29.917 29.762 0.005 0.000 1.388 35 H HN 0.317 nan 8.280 nan 0.000 0.526 36 N N 0.345 119.037 118.700 -0.012 0.000 2.171 36 N HA -0.121 4.625 4.740 0.011 0.000 0.184 36 N C 1.797 177.266 175.510 -0.069 0.000 1.021 36 N CA 1.166 54.178 53.050 -0.063 0.000 0.854 36 N CB -0.256 38.239 38.487 0.013 0.000 0.994 36 N HN 0.579 nan 8.380 nan 0.000 0.426 37 Q N 0.173 119.957 119.800 -0.028 0.000 2.224 37 Q HA 0.100 4.447 4.340 0.011 0.000 0.203 37 Q C 0.338 176.322 176.000 -0.026 0.000 0.970 37 Q CA 0.689 56.482 55.803 -0.017 0.000 0.865 37 Q CB 0.044 28.785 28.738 0.005 0.000 0.922 37 Q HN 0.252 nan 8.270 nan 0.000 0.445 38 A N 1.105 123.900 122.820 -0.042 0.000 3.091 38 A HA 0.051 4.377 4.320 0.011 0.000 0.264 38 A C 0.836 178.392 177.584 -0.045 0.000 1.673 38 A CA -0.266 51.757 52.037 -0.025 0.000 1.362 38 A CB 0.105 19.115 19.000 0.017 0.000 1.137 38 A HN 0.134 nan 8.150 nan 0.000 0.617 39 Q N 0.516 120.296 119.800 -0.034 0.000 2.187 39 Q HA -0.011 4.336 4.340 0.011 0.000 0.199 39 Q C 1.130 177.131 176.000 0.003 0.000 0.957 39 Q CA 1.215 56.999 55.803 -0.030 0.000 0.857 39 Q CB -0.289 28.432 28.738 -0.028 0.000 0.929 39 Q HN 0.800 nan 8.270 nan 0.000 0.453 40 S N -1.192 114.517 115.700 0.016 0.000 2.690 40 S HA 0.404 4.881 4.470 0.011 0.000 0.291 40 S C 1.117 175.748 174.600 0.051 0.000 1.138 40 S CA -0.467 57.751 58.200 0.030 0.000 1.013 40 S CB 1.952 65.164 63.200 0.020 0.000 1.053 40 S HN -0.028 nan 8.310 nan 0.000 0.539 41 S N 1.438 117.174 115.700 0.060 0.000 2.378 41 S HA -0.123 4.354 4.470 0.011 0.000 0.229 41 S C 2.082 176.706 174.600 0.040 0.000 1.052 41 S CA 2.004 60.243 58.200 0.065 0.000 1.084 41 S CB -1.359 61.874 63.200 0.056 0.000 0.950 41 S HN 0.974 nan 8.310 nan 0.000 0.440 42 G N 1.571 110.387 108.800 0.027 0.000 2.476 42 G HA2 -0.276 3.691 3.960 0.011 0.000 0.218 42 G HA3 -0.276 3.691 3.960 0.011 0.000 0.218 42 G C 1.089 175.998 174.900 0.015 0.000 1.164 42 G CA 1.324 46.433 45.100 0.015 0.000 0.768 42 G HN 0.420 nan 8.290 nan 0.000 0.560 43 D N 0.394 120.807 120.400 0.021 0.000 2.104 43 D HA -0.067 4.580 4.640 0.011 0.000 0.194 43 D C 2.716 179.037 176.300 0.036 0.000 0.994 43 D CA 0.701 54.715 54.000 0.023 0.000 0.830 43 D CB -0.269 40.543 40.800 0.020 0.000 0.959 43 D HN 0.269 nan 8.370 nan 0.000 0.452 44 R N 0.320 120.851 120.500 0.052 0.000 2.083 44 R HA -0.165 4.182 4.340 0.011 0.000 0.237 44 R C 2.373 178.693 176.300 0.033 0.000 1.137 44 R CA 1.324 57.472 56.100 0.081 0.000 0.951 44 R CB -0.306 30.055 30.300 0.102 0.000 0.851 44 R HN 0.283 nan 8.270 nan 0.000 0.434 45 Q N 0.146 119.943 119.800 -0.005 0.000 2.084 45 Q HA -0.148 4.199 4.340 0.011 0.000 0.202 45 Q C 1.675 177.640 176.000 -0.057 0.000 0.978 45 Q CA 2.139 57.910 55.803 -0.053 0.000 0.844 45 Q CB 0.044 28.759 28.738 -0.038 0.000 0.898 45 Q HN 0.234 nan 8.270 nan 0.000 0.426 46 T N 0.110 114.651 114.554 -0.022 0.000 2.674 46 T HA -0.128 4.229 4.350 0.011 0.000 0.265 46 T C 1.854 176.548 174.700 -0.010 0.000 1.039 46 T CA 1.520 63.611 62.100 -0.016 0.000 1.150 46 T CB -0.327 68.541 68.868 -0.001 0.000 0.864 46 T HN 0.128 nan 8.240 nan 0.000 0.427 47 V N 0.896 120.821 119.914 0.018 0.000 2.287 47 V HA -0.226 3.901 4.120 0.011 0.000 0.248 47 V C 2.831 178.943 176.094 0.030 0.000 1.053 47 V CA 1.632 63.963 62.300 0.052 0.000 1.027 47 V CB -0.897 30.990 31.823 0.106 0.000 0.646 47 V HN 0.703 nan 8.190 nan 0.000 0.447 48 c N 0.920 119.480 118.600 -0.067 0.000 2.393 48 c HA -0.212 4.365 4.570 0.011 0.000 0.276 48 c C 2.794 176.743 174.090 -0.235 0.000 1.215 48 c CA 1.793 57.899 56.329 -0.373 0.000 1.743 48 c CB -1.493 40.569 42.510 -0.746 0.000 2.044 48 c HN 0.660 nan 8.230 nan 0.000 0.464 49 N N 0.150 118.754 118.700 -0.160 0.000 2.149 49 N HA -0.124 4.623 4.740 0.011 0.000 0.188 49 N C 1.730 177.207 175.510 -0.055 0.000 1.019 49 N CA 1.878 54.867 53.050 -0.101 0.000 0.857 49 N CB -0.803 37.639 38.487 -0.076 0.000 0.997 49 N HN 0.625 nan 8.380 nan 0.000 0.426 50 c N 0.763 119.345 118.600 -0.031 0.000 2.429 50 c HA -0.009 4.567 4.570 0.011 0.000 0.277 50 c C 2.848 176.942 174.090 0.007 0.000 1.262 50 c CA 0.201 56.527 56.329 -0.004 0.000 1.733 50 c CB -1.210 41.307 42.510 0.012 0.000 2.010 50 c HN 0.419 nan 8.230 nan 0.000 0.483 51 L N 0.851 122.086 121.223 0.019 0.000 2.093 51 L HA -0.158 4.189 4.340 0.011 0.000 0.208 51 L C 2.699 179.583 176.870 0.023 0.000 1.085 51 L CA 1.609 56.477 54.840 0.048 0.000 0.755 51 L CB -0.609 41.523 42.059 0.122 0.000 0.904 51 L HN 0.445 nan 8.230 nan 0.000 0.435 52 K N 0.254 120.646 120.400 -0.013 0.000 2.025 52 K HA -0.131 4.196 4.320 0.011 0.000 0.207 52 K C 2.053 178.644 176.600 -0.015 0.000 1.049 52 K CA 1.451 57.724 56.287 -0.023 0.000 0.933 52 K CB -0.385 32.079 32.500 -0.060 0.000 0.714 52 K HN 0.237 nan 8.250 nan 0.000 0.438 53 G N 1.664 110.454 108.800 -0.017 0.000 2.476 53 G HA2 -0.258 3.708 3.960 0.011 0.000 0.218 53 G HA3 -0.258 3.708 3.960 0.011 0.000 0.218 53 G C 1.535 176.435 174.900 0.000 0.000 1.164 53 G CA 1.256 46.350 45.100 -0.009 0.000 0.768 53 G HN 0.309 nan 8.290 nan 0.000 0.560 54 I N 1.464 122.039 120.570 0.007 0.000 2.226 54 I HA -0.162 4.015 4.170 0.011 0.000 0.245 54 I C 3.296 179.420 176.117 0.011 0.000 1.100 54 I CA 1.003 62.311 61.300 0.014 0.000 1.374 54 I CB -0.207 37.806 38.000 0.023 0.000 1.057 54 I HN 0.243 nan 8.210 nan 0.000 0.413 55 A N 0.895 123.721 122.820 0.010 0.000 1.892 55 A HA -0.264 4.062 4.320 0.011 0.000 0.218 55 A C 2.361 179.939 177.584 -0.010 0.000 1.188 55 A CA 1.851 53.889 52.037 0.001 0.000 0.631 55 A CB -0.697 18.304 19.000 0.002 0.000 0.822 55 A HN 0.349 nan 8.150 nan 0.000 0.447 56 R N -1.058 119.436 120.500 -0.010 0.000 2.159 56 R HA -0.113 4.234 4.340 0.011 0.000 0.237 56 R C 2.001 178.296 176.300 -0.007 0.000 1.131 56 R CA 1.044 57.136 56.100 -0.015 0.000 0.982 56 R CB -0.457 29.836 30.300 -0.012 0.000 0.868 56 R HN 0.526 nan 8.270 nan 0.000 0.453 57 G N 0.163 108.966 108.800 0.005 0.000 3.042 57 G HA2 0.108 4.075 3.960 0.011 0.000 0.212 57 G HA3 0.108 4.075 3.960 0.011 0.000 0.212 57 G C 0.441 175.361 174.900 0.033 0.000 1.166 57 G CA -0.310 44.802 45.100 0.020 0.000 0.767 57 G HN 0.071 nan 8.290 nan 0.000 0.546 58 I N 1.144 121.725 120.570 0.018 0.000 2.325 58 I HA 0.205 4.382 4.170 0.011 0.000 0.291 58 I C 0.109 176.240 176.117 0.024 0.000 1.019 58 I CA -0.883 60.434 61.300 0.027 0.000 1.302 58 I CB 0.933 38.938 38.000 0.008 0.000 1.401 58 I HN 0.014 nan 8.210 nan 0.000 0.485 59 H N 6.745 125.812 119.070 -0.005 0.000 2.629 59 H HA 0.153 4.715 4.556 0.011 0.000 0.357 59 H C 0.393 175.714 175.328 -0.011 0.000 1.121 59 H CA 0.539 56.583 56.048 -0.007 0.000 1.406 59 H CB 0.521 30.280 29.762 -0.005 0.000 1.456 59 H HN 0.501 nan 8.280 nan 0.000 0.579 60 N N 1.841 120.442 118.700 -0.165 0.000 2.714 60 N HA -0.229 4.518 4.740 0.011 0.000 0.252 60 N C -1.039 174.431 175.510 -0.066 0.000 1.014 60 N CA 0.421 53.429 53.050 -0.071 0.000 0.735 60 N CB -1.066 37.450 38.487 0.050 0.000 0.924 60 N HN 0.425 nan 8.380 nan 0.000 0.540 61 L N 0.994 122.157 121.223 -0.099 0.000 2.477 61 L HA 0.134 4.480 4.340 0.011 0.000 0.272 61 L C 0.699 177.517 176.870 -0.086 0.000 1.157 61 L CA 0.165 54.957 54.840 -0.080 0.000 0.889 61 L CB 0.416 42.430 42.059 -0.075 0.000 1.158 61 L HN 0.143 nan 8.230 nan 0.000 0.473 62 N N 4.775 123.415 118.700 -0.101 0.000 2.415 62 N HA 0.028 4.774 4.740 0.011 0.000 0.246 62 N C 0.778 176.216 175.510 -0.120 0.000 1.078 62 N CA -0.398 52.582 53.050 -0.116 0.000 0.942 62 N CB 0.827 39.218 38.487 -0.159 0.000 1.140 62 N HN 0.627 nan 8.380 nan 0.000 0.501 63 L N 4.064 125.236 121.223 -0.085 0.000 2.012 63 L HA -0.173 4.174 4.340 0.011 0.000 0.210 63 L C 1.985 178.813 176.870 -0.069 0.000 1.073 63 L CA 1.322 56.122 54.840 -0.066 0.000 0.748 63 L CB -0.972 41.059 42.059 -0.047 0.000 0.891 63 L HN 0.540 nan 8.230 nan 0.000 0.431 64 N N -0.031 118.625 118.700 -0.073 0.000 2.036 64 N HA -0.198 4.548 4.740 0.011 0.000 0.195 64 N C 1.632 177.083 175.510 -0.098 0.000 1.037 64 N CA 1.508 54.518 53.050 -0.066 0.000 0.855 64 N CB -0.603 37.852 38.487 -0.053 0.000 1.033 64 N HN 0.352 nan 8.380 nan 0.000 0.423 65 N N 0.981 119.550 118.700 -0.219 0.000 2.069 65 N HA -0.079 4.667 4.740 0.011 0.000 0.191 65 N C 1.680 177.014 175.510 -0.294 0.000 1.031 65 N CA 1.395 54.152 53.050 -0.488 0.000 0.852 65 N CB -0.719 37.150 38.487 -1.030 0.000 1.018 65 N HN 0.285 nan 8.380 nan 0.000 0.423 66 A N 0.872 123.576 122.820 -0.193 0.000 1.892 66 A HA -0.077 4.249 4.320 0.011 0.000 0.218 66 A C 2.284 179.870 177.584 0.004 0.000 1.188 66 A CA 2.301 54.305 52.037 -0.055 0.000 0.631 66 A CB -1.092 17.881 19.000 -0.044 0.000 0.822 66 A HN 0.343 nan 8.150 nan 0.000 0.447 67 A N -0.135 122.680 122.820 -0.008 0.000 2.067 67 A HA 0.016 4.343 4.320 0.011 0.000 0.219 67 A C 2.301 179.900 177.584 0.024 0.000 1.158 67 A CA 1.978 54.021 52.037 0.010 0.000 0.661 67 A CB -0.686 18.315 19.000 0.001 0.000 0.801 67 A HN 1.032 nan 8.150 nan 0.000 0.452 68 S N -0.762 114.969 115.700 0.051 0.000 2.558 68 S HA 0.122 4.599 4.470 0.011 0.000 0.217 68 S C 1.644 176.306 174.600 0.102 0.000 0.975 68 S CA 0.455 58.704 58.200 0.080 0.000 0.912 68 S CB -0.594 62.678 63.200 0.120 0.000 0.776 68 S HN 0.451 nan 8.310 nan 0.000 0.526 69 I N 2.479 123.126 120.570 0.127 0.000 2.127 69 I HA -0.098 4.078 4.170 0.011 0.000 0.241 69 I C -0.744 175.380 176.117 0.012 0.000 1.075 69 I CA 1.255 62.618 61.300 0.105 0.000 1.334 69 I CB -1.229 36.840 38.000 0.116 0.000 1.040 69 I HN 0.263 nan 8.210 nan 0.000 0.405 70 P HA -0.150 nan 4.420 nan 0.000 0.215 70 P C 1.833 179.095 177.300 -0.063 0.000 1.157 70 P CA 2.003 65.059 63.100 -0.073 0.000 0.863 70 P CB -0.115 31.514 31.700 -0.119 0.000 0.787 71 S N -0.036 115.640 115.700 -0.039 0.000 2.356 71 S HA -0.164 4.313 4.470 0.011 0.000 0.223 71 S C 1.867 176.451 174.600 -0.028 0.000 1.032 71 S CA 1.154 59.336 58.200 -0.031 0.000 1.005 71 S CB -1.135 62.056 63.200 -0.016 0.000 0.867 71 S HN 0.128 nan 8.310 nan 0.000 0.449 72 K N 0.382 120.772 120.400 -0.017 0.000 2.057 72 K HA 0.005 4.332 4.320 0.011 0.000 0.207 72 K C 2.023 178.592 176.600 -0.051 0.000 1.049 72 K CA 1.502 57.770 56.287 -0.031 0.000 0.931 72 K CB -0.488 31.992 32.500 -0.034 0.000 0.714 72 K HN 0.439 nan 8.250 nan 0.000 0.440 73 c N 0.754 119.322 118.600 -0.054 0.000 2.626 73 c HA 0.107 4.684 4.570 0.011 0.000 0.266 73 c C -0.099 173.955 174.090 -0.059 0.000 1.317 73 c CA -0.432 55.861 56.329 -0.059 0.000 1.716 73 c CB -1.788 40.688 42.510 -0.057 0.000 1.819 73 c HN 0.583 nan 8.230 nan 0.000 0.578 74 N N -0.194 118.470 118.700 -0.060 0.000 2.696 74 N HA -0.131 4.616 4.740 0.011 0.000 0.256 74 N C -0.909 174.542 175.510 -0.098 0.000 1.031 74 N CA 0.019 53.030 53.050 -0.066 0.000 0.730 74 N CB -1.018 37.441 38.487 -0.048 0.000 0.894 74 N HN 0.356 nan 8.380 nan 0.000 0.544 75 V N 0.599 120.431 119.914 -0.137 0.000 2.588 75 V HA 0.281 4.408 4.120 0.011 0.000 0.304 75 V C 0.297 176.203 176.094 -0.314 0.000 1.042 75 V CA -0.897 61.258 62.300 -0.242 0.000 0.877 75 V CB 1.945 33.646 31.823 -0.203 0.000 0.996 75 V HN 0.274 nan 8.190 nan 0.000 0.425 76 N N 2.846 121.254 118.700 -0.488 0.000 3.115 76 N HA 0.090 4.837 4.740 0.011 0.000 0.305 76 N C -0.096 175.258 175.510 -0.261 0.000 1.305 76 N CA 0.092 52.957 53.050 -0.309 0.000 1.154 76 N CB 0.439 38.834 38.487 -0.154 0.000 1.454 76 N HN 0.473 nan 8.380 nan 0.000 0.551 77 V N 2.764 122.502 119.914 -0.294 0.000 2.529 77 V HA 0.045 4.171 4.120 0.011 0.000 0.292 77 V C -1.197 174.652 176.094 -0.408 0.000 1.028 77 V CA -0.694 61.383 62.300 -0.372 0.000 1.074 77 V CB 0.925 32.473 31.823 -0.459 0.000 0.958 77 V HN 0.274 nan 8.190 nan 0.000 0.481 78 P HA 0.193 nan 4.420 nan 0.000 0.249 78 P C -0.905 176.308 177.300 -0.145 0.000 1.544 78 P CA 0.251 63.175 63.100 -0.293 0.000 0.932 78 P CB -0.285 31.091 31.700 -0.540 0.000 1.524 79 Y N -5.044 115.205 120.300 -0.085 0.000 2.750 79 Y HA 0.553 5.108 4.550 0.008 0.000 0.335 79 Y C -0.640 175.238 175.900 -0.036 0.000 1.252 79 Y CA -1.390 56.670 58.100 -0.066 0.000 1.064 79 Y CB -0.120 38.297 38.460 -0.072 0.000 1.321 79 Y HN -0.438 nan 8.280 nan 0.000 0.451 80 T N 2.785 117.445 114.554 0.176 0.000 2.767 80 T HA 0.492 4.849 4.350 0.011 0.000 0.288 80 T C -0.058 174.745 174.700 0.172 0.000 0.963 80 T CA -0.436 61.722 62.100 0.096 0.000 1.019 80 T CB 0.219 69.121 68.868 0.057 0.000 0.923 80 T HN 0.473 nan 8.240 nan 0.000 0.468 81 I N 4.181 124.824 120.570 0.121 0.000 2.517 81 I HA 0.295 4.471 4.170 0.011 0.000 0.285 81 I C 0.792 176.952 176.117 0.072 0.000 1.106 81 I CA 0.390 61.772 61.300 0.137 0.000 1.402 81 I CB 0.189 38.246 38.000 0.095 0.000 1.399 81 I HN 0.732 nan 8.210 nan 0.000 0.535 82 S N 6.880 122.616 115.700 0.060 0.000 2.615 82 S HA 0.398 4.875 4.470 0.011 0.000 0.268 82 S C -2.521 172.083 174.600 0.007 0.000 1.146 82 S CA -0.945 57.267 58.200 0.020 0.000 0.818 82 S CB 1.866 65.074 63.200 0.013 0.000 1.111 82 S HN 0.341 nan 8.310 nan 0.000 0.465 83 P HA 0.185 nan 4.420 nan 0.000 0.234 83 P C -0.607 176.681 177.300 -0.019 0.000 1.167 83 P CA 0.905 63.996 63.100 -0.015 0.000 0.763 83 P CB -0.335 31.352 31.700 -0.023 0.000 0.835 84 D N 0.333 120.724 120.400 -0.016 0.000 2.420 84 D HA 0.381 5.027 4.640 0.011 0.000 0.255 84 D C -0.573 175.715 176.300 -0.020 0.000 1.185 84 D CA -0.271 53.717 54.000 -0.020 0.000 0.904 84 D CB 0.977 41.767 40.800 -0.016 0.000 1.102 84 D HN 0.097 nan 8.370 nan 0.000 0.534 85 I N 0.821 121.366 120.570 -0.041 0.000 2.608 85 I HA 0.243 4.420 4.170 0.011 0.000 0.295 85 I C -0.999 175.069 176.117 -0.082 0.000 1.049 85 I CA -0.812 60.452 61.300 -0.060 0.000 1.063 85 I CB 2.267 40.202 38.000 -0.109 0.000 1.248 85 I HN -0.046 nan 8.210 nan 0.000 0.424 86 D N 6.315 126.671 120.400 -0.073 0.000 2.441 86 D HA 0.194 4.841 4.640 0.011 0.000 0.221 86 D C 0.236 176.466 176.300 -0.117 0.000 1.156 86 D CA -0.214 53.742 54.000 -0.074 0.000 0.896 86 D CB 0.615 41.389 40.800 -0.043 0.000 1.028 86 D HN 0.517 nan 8.370 nan 0.000 0.509 87 c N 2.062 120.573 118.600 -0.149 0.000 2.626 87 c HA 0.033 4.610 4.570 0.011 0.000 0.266 87 c C 2.259 176.271 174.090 -0.129 0.000 1.317 87 c CA 0.430 56.635 56.329 -0.206 0.000 1.716 87 c CB -1.459 40.910 42.510 -0.235 0.000 1.819 87 c HN 0.699 nan 8.230 nan 0.000 0.578 88 S N 0.227 115.877 115.700 -0.084 0.000 2.528 88 S HA 0.111 4.587 4.470 0.011 0.000 0.219 88 S C 0.912 175.491 174.600 -0.036 0.000 0.985 88 S CA 0.325 58.494 58.200 -0.052 0.000 0.914 88 S CB -0.164 63.014 63.200 -0.038 0.000 0.776 88 S HN 0.689 nan 8.310 nan 0.000 0.526 89 R N 0.451 120.927 120.500 -0.041 0.000 2.782 89 R HA 0.390 4.737 4.340 0.011 0.000 0.293 89 R C -0.106 176.181 176.300 -0.022 0.000 1.333 89 R CA -0.299 55.791 56.100 -0.017 0.000 1.479 89 R CB 0.366 30.662 30.300 -0.008 0.000 1.306 89 R HN 0.222 nan 8.270 nan 0.000 0.654 90 I N 0.248 120.793 120.570 -0.042 0.000 2.265 90 I HA -0.082 4.095 4.170 0.011 0.000 0.225 90 I C 0.943 177.006 176.117 -0.090 0.000 1.061 90 I CA 1.326 62.560 61.300 -0.110 0.000 1.357 90 I CB -0.567 37.343 38.000 -0.150 0.000 1.150 90 I HN 0.084 nan 8.210 nan 0.000 0.402 91 Y N 0.000 120.334 120.300 0.056 0.000 2.660 91 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 91 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 91 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 91 Y HN 0.000 nan 8.280 nan 0.000 0.758