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 3dm3_1_A DATA FIRST_RESID 4 DATA SEQUENCE DTYNIGELSP GMTATFEGEV ISALPIKEFK RADGSIGKLK SFIVRDETGS DATA SEQUENCE IRVTLWDNLT DIDVGRGDYV RVRGYIREGY YGGLECTANY VEILKKGE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.210 176.300 -0.150 0.000 2.045 4 D CA 0.000 53.931 54.000 -0.115 0.000 0.868 4 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 5 T N 2.825 117.282 114.554 -0.161 0.000 2.829 5 T HA 0.516 4.865 4.350 -0.000 0.000 0.282 5 T C -0.443 174.155 174.700 -0.169 0.000 0.990 5 T CA -0.204 61.854 62.100 -0.071 0.000 1.028 5 T CB 0.749 69.627 68.868 0.017 0.000 0.951 5 T HN 0.127 nan 8.240 nan 0.000 0.460 6 Y N 1.563 121.929 120.300 0.111 0.000 2.468 6 Y HA 0.388 4.938 4.550 -0.000 0.000 0.342 6 Y C 0.772 176.732 175.900 0.100 0.000 1.021 6 Y CA -1.242 56.913 58.100 0.092 0.000 1.079 6 Y CB 1.277 39.786 38.460 0.083 0.000 1.226 6 Y HN 0.494 nan 8.280 nan 0.000 0.460 7 N N 2.620 121.463 118.700 0.239 0.000 2.520 7 N HA 0.159 4.899 4.740 -0.000 0.000 0.273 7 N C 1.147 176.717 175.510 0.099 0.000 1.155 7 N CA 0.101 53.239 53.050 0.146 0.000 0.967 7 N CB 1.134 39.681 38.487 0.101 0.000 1.092 7 N HN 0.718 nan 8.380 nan 0.000 0.457 8 I N 0.856 121.441 120.570 0.025 0.000 2.300 8 I HA -0.263 3.906 4.170 -0.000 0.000 0.252 8 I C 2.145 178.196 176.117 -0.109 0.000 1.119 8 I CA 1.482 62.706 61.300 -0.127 0.000 1.384 8 I CB -0.326 37.561 38.000 -0.188 0.000 1.062 8 I HN 0.652 nan 8.210 nan 0.000 0.426 9 G N 0.024 108.797 108.800 -0.045 0.000 2.598 9 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 9 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 9 G C 1.335 176.214 174.900 -0.035 0.000 1.131 9 G CA 0.224 45.299 45.100 -0.042 0.000 0.785 9 G HN 0.485 nan 8.290 nan 0.000 0.539 10 E N -0.392 119.802 120.200 -0.010 0.000 2.472 10 E HA 0.216 4.566 4.350 -0.000 0.000 0.196 10 E C 0.576 177.096 176.600 -0.133 0.000 1.033 10 E CA -0.449 55.948 56.400 -0.005 0.000 0.886 10 E CB 0.371 30.154 29.700 0.139 0.000 0.944 10 E HN 0.328 nan 8.360 nan 0.000 0.492 11 L N 1.057 122.172 121.223 -0.180 0.000 2.473 11 L HA 0.141 4.481 4.340 -0.000 0.000 0.268 11 L C 0.301 177.034 176.870 -0.228 0.000 1.215 11 L CA 0.120 54.793 54.840 -0.279 0.000 0.823 11 L CB 0.887 42.778 42.059 -0.279 0.000 1.099 11 L HN -0.063 nan 8.230 nan 0.000 0.483 12 S N 0.532 116.083 115.700 -0.248 0.000 2.541 12 S HA 0.461 4.931 4.470 -0.000 0.000 0.271 12 S C -2.550 171.922 174.600 -0.213 0.000 1.133 12 S CA -0.919 57.165 58.200 -0.194 0.000 0.876 12 S CB 2.364 65.469 63.200 -0.158 0.000 1.105 12 S HN 0.312 nan 8.310 nan 0.000 0.470 13 P HA 0.340 nan 4.420 nan 0.000 0.269 13 P C 0.619 177.789 177.300 -0.215 0.000 1.215 13 P CA 0.724 63.688 63.100 -0.226 0.000 0.780 13 P CB 0.307 31.910 31.700 -0.162 0.000 0.898 14 G N 0.550 109.162 108.800 -0.313 0.000 2.142 14 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.225 14 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.225 14 G C -0.166 174.688 174.900 -0.077 0.000 1.015 14 G CA 0.248 45.264 45.100 -0.139 0.000 0.716 14 G HN 0.683 nan 8.290 nan 0.000 0.508 15 M N -2.198 117.249 119.600 -0.256 0.000 2.644 15 M HA 0.762 5.242 4.480 -0.000 0.000 0.273 15 M C -0.992 175.294 176.300 -0.024 0.000 1.253 15 M CA -0.860 54.408 55.300 -0.052 0.000 0.852 15 M CB 1.661 34.203 32.600 -0.098 0.000 1.708 15 M HN -0.006 nan 8.290 nan 0.000 0.471 16 T N 1.700 116.329 114.554 0.125 0.000 2.771 16 T HA 0.870 5.220 4.350 -0.000 0.000 0.281 16 T C -0.840 173.931 174.700 0.118 0.000 0.982 16 T CA -0.290 61.902 62.100 0.153 0.000 0.978 16 T CB 1.306 70.285 68.868 0.184 0.000 0.930 16 T HN 0.811 nan 8.240 nan 0.000 0.447 17 A N 2.640 125.535 122.820 0.125 0.000 2.587 17 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 17 A C -0.467 177.224 177.584 0.178 0.000 1.087 17 A CA -0.844 51.318 52.037 0.208 0.000 0.692 17 A CB 1.532 20.652 19.000 0.199 0.000 1.291 17 A HN 0.606 nan 8.150 nan 0.000 0.407 18 T N 1.803 116.479 114.554 0.203 0.000 2.794 18 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 18 T C -0.759 174.033 174.700 0.153 0.000 0.987 18 T CA 0.117 62.227 62.100 0.018 0.000 0.993 18 T CB -0.011 68.885 68.868 0.047 0.000 0.939 18 T HN 0.813 nan 8.240 nan 0.000 0.449 19 F N 0.100 120.083 119.950 0.056 0.000 2.664 19 F HA 0.878 5.405 4.527 -0.001 0.000 0.317 19 F C -0.598 175.215 175.800 0.022 0.000 1.108 19 F CA -1.391 56.644 58.000 0.059 0.000 0.957 19 F CB 1.462 40.488 39.000 0.044 0.000 1.365 19 F HN 0.360 nan 8.300 nan 0.000 0.475 20 E N -0.246 120.110 120.200 0.261 0.000 2.367 20 E HA 0.752 5.102 4.350 -0.000 0.000 0.273 20 E C -0.763 175.812 176.600 -0.043 0.000 0.903 20 E CA -1.312 55.124 56.400 0.059 0.000 0.764 20 E CB 2.685 32.446 29.700 0.103 0.000 1.252 20 E HN 1.144 nan 8.360 nan 0.000 0.446 21 G N 0.742 109.245 108.800 -0.495 0.000 2.322 21 G HA2 0.177 4.137 3.960 -0.000 0.000 0.295 21 G HA3 0.177 4.137 3.960 -0.000 0.000 0.295 21 G C -1.697 172.779 174.900 -0.706 0.000 1.369 21 G CA -0.853 43.920 45.100 -0.546 0.000 0.821 21 G HN 0.469 nan 8.290 nan 0.000 0.536 22 E N -0.397 119.653 120.200 -0.251 0.000 2.266 22 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 22 E C -0.357 176.251 176.600 0.014 0.000 1.018 22 E CA -0.620 55.761 56.400 -0.032 0.000 0.840 22 E CB 1.619 31.422 29.700 0.172 0.000 1.082 22 E HN 0.257 nan 8.360 nan 0.000 0.395 23 V N 6.951 126.870 119.914 0.009 0.000 2.427 23 V HA 0.055 4.174 4.120 -0.000 0.000 0.268 23 V C 1.096 177.217 176.094 0.046 0.000 1.046 23 V CA 0.137 62.460 62.300 0.039 0.000 0.970 23 V CB 0.529 32.288 31.823 -0.107 0.000 1.001 23 V HN 0.681 nan 8.190 nan 0.000 0.476 24 I N 2.150 122.764 120.570 0.073 0.000 3.941 24 I HA 0.379 4.548 4.170 -0.000 0.000 0.321 24 I C 0.620 176.766 176.117 0.047 0.000 1.284 24 I CA 0.108 61.439 61.300 0.051 0.000 1.226 24 I CB 0.539 38.566 38.000 0.045 0.000 1.045 24 I HN 0.632 nan 8.210 nan 0.000 0.420 25 S N 0.547 116.290 115.700 0.072 0.000 2.567 25 S HA 0.873 5.343 4.470 -0.000 0.000 0.270 25 S C -0.835 173.830 174.600 0.109 0.000 1.152 25 S CA -0.201 58.037 58.200 0.064 0.000 0.835 25 S CB 1.930 65.157 63.200 0.045 0.000 1.115 25 S HN 0.582 nan 8.310 nan 0.000 0.459 26 A N 0.849 123.719 122.820 0.083 0.000 2.609 26 A HA 0.851 5.171 4.320 -0.000 0.000 0.291 26 A C -1.941 175.682 177.584 0.065 0.000 1.096 26 A CA -0.852 51.253 52.037 0.114 0.000 0.684 26 A CB 1.215 20.272 19.000 0.095 0.000 1.282 26 A HN 0.978 nan 8.150 nan 0.000 0.412 27 L N 2.002 123.263 121.223 0.064 0.000 2.385 27 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 27 L C -2.091 174.796 176.870 0.029 0.000 0.990 27 L CA -1.890 52.969 54.840 0.031 0.000 0.821 27 L CB 2.540 44.607 42.059 0.013 0.000 1.279 27 L HN 0.648 nan 8.230 nan 0.000 0.412 28 P HA 0.113 nan 4.420 nan 0.000 0.271 28 P C -0.275 177.037 177.300 0.020 0.000 1.244 28 P CA -0.262 62.850 63.100 0.020 0.000 0.793 28 P CB 0.906 32.616 31.700 0.017 0.000 0.984 29 I N 0.176 120.760 120.570 0.024 0.000 2.648 29 I HA 0.024 4.193 4.170 -0.000 0.000 0.284 29 I C 1.064 177.210 176.117 0.049 0.000 1.153 29 I CA 0.288 61.607 61.300 0.032 0.000 1.426 29 I CB -0.037 37.981 38.000 0.031 0.000 1.381 29 I HN 0.314 nan 8.210 nan 0.000 0.571 30 K N 6.678 127.126 120.400 0.080 0.000 2.413 30 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 30 K C -0.953 175.777 176.600 0.218 0.000 0.946 30 K CA -0.450 55.915 56.287 0.130 0.000 0.823 30 K CB 1.237 33.812 32.500 0.127 0.000 1.109 30 K HN 0.470 nan 8.250 nan 0.000 0.427 31 E N 3.819 124.121 120.200 0.170 0.000 2.204 31 E HA 0.476 4.825 4.350 -0.000 0.000 0.276 31 E C -0.937 175.798 176.600 0.225 0.000 0.974 31 E CA -0.913 55.550 56.400 0.105 0.000 0.815 31 E CB 1.072 30.785 29.700 0.021 0.000 1.119 31 E HN 0.561 nan 8.360 nan 0.000 0.393 32 F N -0.908 119.084 119.950 0.070 0.000 2.641 32 F HA 0.493 5.019 4.527 -0.000 0.000 0.308 32 F C -0.820 175.015 175.800 0.057 0.000 1.105 32 F CA -1.308 56.731 58.000 0.065 0.000 0.964 32 F CB 1.016 40.066 39.000 0.083 0.000 1.294 32 F HN 0.043 nan 8.300 nan 0.000 0.442 33 K N 2.986 123.485 120.400 0.164 0.000 2.234 33 K HA 0.486 4.806 4.320 -0.000 0.000 0.282 33 K C -0.331 176.360 176.600 0.151 0.000 1.039 33 K CA -0.594 55.740 56.287 0.078 0.000 0.928 33 K CB 1.010 33.547 32.500 0.063 0.000 1.039 33 K HN 0.791 nan 8.250 nan 0.000 0.470 34 R N 1.109 121.661 120.500 0.087 0.000 2.608 34 R HA 0.273 4.613 4.340 -0.000 0.000 0.255 34 R C 1.011 177.350 176.300 0.065 0.000 1.086 34 R CA -0.291 55.877 56.100 0.113 0.000 1.125 34 R CB 0.669 31.016 30.300 0.078 0.000 1.193 34 R HN 0.713 nan 8.270 nan 0.000 0.553 35 A N 1.112 123.965 122.820 0.055 0.000 1.972 35 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 35 A C 1.305 178.901 177.584 0.021 0.000 1.169 35 A CA 1.847 53.904 52.037 0.034 0.000 0.635 35 A CB -0.513 18.502 19.000 0.026 0.000 0.810 35 A HN 0.869 nan 8.150 nan 0.000 0.446 36 D N -1.576 118.834 120.400 0.016 0.000 2.338 36 D HA 0.210 4.850 4.640 -0.000 0.000 0.239 36 D C 1.199 177.501 176.300 0.004 0.000 1.095 36 D CA 1.040 55.044 54.000 0.007 0.000 0.888 36 D CB -0.622 40.179 40.800 0.001 0.000 0.899 36 D HN 0.743 nan 8.370 nan 0.000 0.525 37 G N 0.404 109.209 108.800 0.007 0.000 2.253 37 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 37 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 37 G C 0.512 175.407 174.900 -0.008 0.000 0.998 37 G CA 0.564 45.665 45.100 0.003 0.000 0.621 37 G HN 0.821 nan 8.290 nan 0.000 0.524 38 S N 0.067 115.757 115.700 -0.016 0.000 2.600 38 S HA 0.665 5.135 4.470 -0.000 0.000 0.265 38 S C 0.334 174.892 174.600 -0.070 0.000 1.325 38 S CA -0.458 57.720 58.200 -0.037 0.000 1.002 38 S CB 1.499 64.677 63.200 -0.037 0.000 0.921 38 S HN 0.601 nan 8.310 nan 0.000 0.554 39 I N 1.869 122.379 120.570 -0.099 0.000 2.304 39 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 39 I C 1.086 177.019 176.117 -0.307 0.000 1.018 39 I CA -0.461 60.736 61.300 -0.171 0.000 1.260 39 I CB 0.822 38.753 38.000 -0.114 0.000 1.390 39 I HN 0.881 nan 8.210 nan 0.000 0.475 40 G N 5.798 114.197 108.800 -0.669 0.000 2.507 40 G HA2 0.511 4.471 3.960 -0.000 0.000 0.271 40 G HA3 0.511 4.471 3.960 -0.000 0.000 0.271 40 G C -0.646 173.721 174.900 -0.889 0.000 1.189 40 G CA -0.507 43.953 45.100 -1.067 0.000 0.859 40 G HN 0.562 nan 8.290 nan 0.000 0.542 41 K N -0.115 120.115 120.400 -0.284 0.000 2.468 41 K HA 0.476 4.795 4.320 -0.000 0.000 0.252 41 K C -1.645 175.139 176.600 0.307 0.000 0.932 41 K CA -0.732 55.579 56.287 0.040 0.000 0.794 41 K CB 2.576 35.091 32.500 0.025 0.000 1.241 41 K HN 0.316 nan 8.250 nan 0.000 0.428 42 L N 2.043 123.407 121.223 0.235 0.000 2.401 42 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 42 L C -1.493 175.311 176.870 -0.111 0.000 0.991 42 L CA -0.117 54.683 54.840 -0.067 0.000 0.818 42 L CB 1.759 43.773 42.059 -0.075 0.000 1.321 42 L HN 0.703 nan 8.230 nan 0.000 0.413 43 K N 2.209 122.469 120.400 -0.234 0.000 2.587 43 K HA 0.807 5.127 4.320 -0.000 0.000 0.276 43 K C -1.872 174.644 176.600 -0.141 0.000 0.956 43 K CA -0.110 56.113 56.287 -0.108 0.000 0.857 43 K CB 1.846 34.334 32.500 -0.020 0.000 1.431 43 K HN 0.955 nan 8.250 nan 0.000 0.420 44 S N 1.113 116.791 115.700 -0.037 0.000 2.615 44 S HA 0.843 5.313 4.470 -0.000 0.000 0.269 44 S C -1.241 173.427 174.600 0.113 0.000 1.161 44 S CA -0.887 57.272 58.200 -0.068 0.000 0.817 44 S CB 1.063 64.169 63.200 -0.157 0.000 1.131 44 S HN 0.712 nan 8.310 nan 0.000 0.467 45 F N -1.390 118.538 119.950 -0.036 0.000 2.713 45 F HA 0.801 5.328 4.527 0.000 0.000 0.311 45 F C -1.910 173.883 175.800 -0.011 0.000 1.141 45 F CA -1.441 56.547 58.000 -0.020 0.000 0.939 45 F CB 0.696 39.688 39.000 -0.014 0.000 1.325 45 F HN 0.628 nan 8.300 nan 0.000 0.453 46 I N 2.587 123.274 120.570 0.195 0.000 2.441 46 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 46 I C -0.948 175.285 176.117 0.193 0.000 0.994 46 I CA -1.335 60.013 61.300 0.081 0.000 1.144 46 I CB 2.012 40.032 38.000 0.033 0.000 1.314 46 I HN 0.476 nan 8.210 nan 0.000 0.445 47 V N 6.409 126.395 119.914 0.120 0.000 2.495 47 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 47 V C -0.190 175.925 176.094 0.036 0.000 1.031 47 V CA -0.696 61.688 62.300 0.140 0.000 0.871 47 V CB 1.909 33.877 31.823 0.241 0.000 0.988 47 V HN 0.718 nan 8.190 nan 0.000 0.432 48 R N 2.771 123.292 120.500 0.035 0.000 2.628 48 R HA 0.646 4.986 4.340 -0.000 0.000 0.288 48 R C -1.556 174.770 176.300 0.042 0.000 0.980 48 R CA -0.444 55.667 56.100 0.019 0.000 0.891 48 R CB 2.070 32.386 30.300 0.026 0.000 1.188 48 R HN 0.961 nan 8.270 nan 0.000 0.450 49 D N 1.110 121.537 120.400 0.044 0.000 2.727 49 D HA 0.115 4.755 4.640 -0.000 0.000 0.264 49 D C 0.241 176.584 176.300 0.071 0.000 1.101 49 D CA -0.608 53.447 54.000 0.092 0.000 1.122 49 D CB 0.589 41.456 40.800 0.110 0.000 1.390 49 D HN 0.499 nan 8.370 nan 0.000 0.606 50 E N -0.970 119.279 120.200 0.083 0.000 2.333 50 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 50 E C 1.143 177.764 176.600 0.036 0.000 1.007 50 E CA 1.735 58.169 56.400 0.056 0.000 0.845 50 E CB -0.278 29.456 29.700 0.056 0.000 0.766 50 E HN 0.699 nan 8.360 nan 0.000 0.507 51 T N -2.920 111.654 114.554 0.033 0.000 3.040 51 T HA 0.407 4.757 4.350 -0.000 0.000 0.250 51 T C 0.716 175.411 174.700 -0.007 0.000 1.058 51 T CA 0.222 62.331 62.100 0.015 0.000 0.988 51 T CB 1.102 69.983 68.868 0.022 0.000 0.993 51 T HN 0.205 nan 8.240 nan 0.000 0.519 52 G N 0.726 109.517 108.800 -0.015 0.000 2.333 52 G HA2 0.456 4.415 3.960 -0.000 0.000 0.288 52 G HA3 0.456 4.415 3.960 -0.000 0.000 0.288 52 G C -1.410 173.457 174.900 -0.055 0.000 1.286 52 G CA -0.258 44.818 45.100 -0.040 0.000 0.865 52 G HN 0.959 nan 8.290 nan 0.000 0.506 53 S N -1.432 114.219 115.700 -0.083 0.000 2.618 53 S HA 0.872 5.342 4.470 -0.000 0.000 0.277 53 S C -0.997 173.511 174.600 -0.154 0.000 1.138 53 S CA -0.473 57.671 58.200 -0.095 0.000 0.844 53 S CB 2.205 65.374 63.200 -0.050 0.000 1.127 53 S HN 1.895 nan 8.310 nan 0.000 0.474 54 I N 0.201 120.665 120.570 -0.177 0.000 2.841 54 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 54 I C -1.081 174.931 176.117 -0.174 0.000 1.304 54 I CA -0.772 60.393 61.300 -0.225 0.000 1.019 54 I CB 2.070 39.812 38.000 -0.429 0.000 1.282 54 I HN 0.922 nan 8.210 nan 0.000 0.432 55 R N 5.809 126.215 120.500 -0.156 0.000 2.308 55 R HA 0.630 4.970 4.340 -0.000 0.000 0.305 55 R C -1.769 174.401 176.300 -0.217 0.000 1.053 55 R CA -0.364 55.639 56.100 -0.161 0.000 0.957 55 R CB 1.295 31.534 30.300 -0.102 0.000 1.022 55 R HN 0.493 nan 8.270 nan 0.000 0.461 56 V N 4.181 123.861 119.914 -0.389 0.000 2.409 56 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 56 V C -0.274 175.530 176.094 -0.483 0.000 1.020 56 V CA -0.642 61.374 62.300 -0.474 0.000 0.848 56 V CB 1.866 33.179 31.823 -0.850 0.000 0.990 56 V HN 0.837 nan 8.190 nan 0.000 0.430 57 T N 6.693 121.084 114.554 -0.271 0.000 2.795 57 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 57 T C -0.336 174.189 174.700 -0.291 0.000 0.980 57 T CA -0.349 61.562 62.100 -0.313 0.000 1.012 57 T CB 0.952 69.649 68.868 -0.285 0.000 0.936 57 T HN 0.354 nan 8.240 nan 0.000 0.457 58 L N 3.106 124.124 121.223 -0.343 0.000 2.313 58 L HA 0.561 4.901 4.340 -0.000 0.000 0.283 58 L C -0.993 175.725 176.870 -0.252 0.000 1.013 58 L CA -0.877 53.870 54.840 -0.155 0.000 0.816 58 L CB 1.297 43.361 42.059 0.008 0.000 1.236 58 L HN 0.637 nan 8.230 nan 0.000 0.419 59 W N 2.280 123.632 121.300 0.086 0.000 2.627 59 W HA 0.406 5.066 4.660 0.000 0.000 0.339 59 W C 0.565 177.126 176.519 0.070 0.000 1.058 59 W CA -0.035 57.368 57.345 0.098 0.000 1.223 59 W CB 1.095 30.616 29.460 0.102 0.000 1.389 59 W HN 0.591 nan 8.180 nan 0.000 0.541 60 D N 0.295 120.891 120.400 0.327 0.000 3.750 60 D HA -0.386 4.254 4.640 -0.000 0.000 0.149 60 D C 1.138 177.505 176.300 0.111 0.000 0.867 60 D CA 2.049 56.145 54.000 0.161 0.000 1.010 60 D CB -0.896 39.984 40.800 0.132 0.000 0.462 60 D HN 0.506 nan 8.370 nan 0.000 0.436 61 N N 0.205 118.961 118.700 0.093 0.000 2.272 61 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 61 N C 1.676 177.236 175.510 0.084 0.000 1.014 61 N CA 0.476 53.569 53.050 0.072 0.000 0.870 61 N CB -0.217 38.306 38.487 0.061 0.000 0.975 61 N HN 0.298 nan 8.380 nan 0.000 0.433 62 L N 0.527 121.818 121.223 0.113 0.000 2.191 62 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 62 L C 2.104 179.032 176.870 0.096 0.000 1.103 62 L CA 1.585 56.494 54.840 0.115 0.000 0.769 62 L CB -1.930 40.215 42.059 0.144 0.000 0.908 62 L HN 0.398 nan 8.230 nan 0.000 0.438 63 T N -4.399 110.205 114.554 0.084 0.000 3.051 63 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 63 T C 1.286 176.017 174.700 0.050 0.000 1.127 63 T CA 0.799 62.935 62.100 0.061 0.000 1.107 63 T CB -0.221 68.676 68.868 0.048 0.000 0.898 63 T HN 0.202 nan 8.240 nan 0.000 0.517 64 D N 1.212 121.641 120.400 0.050 0.000 2.312 64 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 64 D C 0.736 177.055 176.300 0.031 0.000 0.964 64 D CA 0.245 54.266 54.000 0.036 0.000 0.877 64 D CB -0.241 40.579 40.800 0.033 0.000 0.924 64 D HN 0.522 nan 8.370 nan 0.000 0.515 65 I N 2.010 122.606 120.570 0.043 0.000 2.581 65 I HA -0.095 4.074 4.170 -0.000 0.000 0.285 65 I C 0.801 176.920 176.117 0.004 0.000 1.129 65 I CA -0.045 61.274 61.300 0.032 0.000 1.397 65 I CB 0.332 38.367 38.000 0.059 0.000 1.399 65 I HN -0.285 nan 8.210 nan 0.000 0.537 66 D N 7.603 127.996 120.400 -0.011 0.000 2.662 66 D HA 0.101 4.741 4.640 -0.000 0.000 0.228 66 D C -0.329 175.930 176.300 -0.068 0.000 1.093 66 D CA 0.008 53.990 54.000 -0.030 0.000 1.075 66 D CB -0.001 40.787 40.800 -0.020 0.000 1.122 66 D HN 0.088 nan 8.370 nan 0.000 0.475 67 V N 1.021 120.866 119.914 -0.115 0.000 2.567 67 V HA 0.800 4.919 4.120 -0.000 0.000 0.289 67 V C 1.112 177.086 176.094 -0.201 0.000 1.049 67 V CA -0.520 61.642 62.300 -0.229 0.000 0.969 67 V CB 1.697 33.226 31.823 -0.489 0.000 0.995 67 V HN 0.431 nan 8.190 nan 0.000 0.471 68 G N 2.894 111.579 108.800 -0.191 0.000 2.672 68 G HA2 0.570 4.530 3.960 -0.000 0.000 0.292 68 G HA3 0.570 4.530 3.960 -0.000 0.000 0.292 68 G C -1.010 173.823 174.900 -0.112 0.000 1.375 68 G CA -1.194 43.833 45.100 -0.123 0.000 0.890 68 G HN 0.590 nan 8.290 nan 0.000 0.476 69 R N -0.474 119.989 120.500 -0.062 0.000 2.585 69 R HA 0.368 4.708 4.340 -0.000 0.000 0.275 69 R C 1.434 177.722 176.300 -0.020 0.000 1.018 69 R CA 1.677 57.758 56.100 -0.032 0.000 1.072 69 R CB 0.519 30.814 30.300 -0.008 0.000 0.953 69 R HN 1.431 nan 8.270 nan 0.000 0.419 70 G N 1.761 110.560 108.800 -0.001 0.000 2.284 70 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.230 70 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.230 70 G C -0.214 174.709 174.900 0.039 0.000 1.021 70 G CA -0.055 45.059 45.100 0.024 0.000 0.619 70 G HN 0.618 nan 8.290 nan 0.000 0.510 71 D N 0.024 120.423 120.400 -0.002 0.000 2.399 71 D HA 0.400 5.040 4.640 -0.000 0.000 0.241 71 D C -0.244 176.089 176.300 0.055 0.000 1.133 71 D CA 0.251 54.257 54.000 0.009 0.000 0.890 71 D CB 0.678 41.437 40.800 -0.070 0.000 1.201 71 D HN 0.218 nan 8.370 nan 0.000 0.432 72 Y N 1.640 121.936 120.300 -0.006 0.000 2.335 72 Y HA 0.354 4.904 4.550 -0.000 0.000 0.339 72 Y C -0.110 175.804 175.900 0.024 0.000 0.987 72 Y CA -0.582 57.531 58.100 0.022 0.000 1.140 72 Y CB 0.743 39.217 38.460 0.025 0.000 1.173 72 Y HN 0.153 nan 8.280 nan 0.000 0.486 73 V N 3.799 123.565 119.914 -0.248 0.000 3.113 73 V HA 0.702 4.822 4.120 -0.000 0.000 0.316 73 V C -1.054 174.982 176.094 -0.097 0.000 1.125 73 V CA -1.361 60.882 62.300 -0.095 0.000 1.026 73 V CB 2.048 33.840 31.823 -0.052 0.000 1.080 73 V HN 0.755 nan 8.190 nan 0.000 0.444 74 R N 1.000 121.493 120.500 -0.012 0.000 2.534 74 R HA 0.834 5.174 4.340 -0.000 0.000 0.301 74 R C -1.993 174.227 176.300 -0.133 0.000 0.961 74 R CA -0.420 55.662 56.100 -0.031 0.000 0.871 74 R CB 2.034 32.394 30.300 0.099 0.000 1.170 74 R HN 0.769 nan 8.270 nan 0.000 0.446 75 V N 4.327 123.936 119.914 -0.509 0.000 2.760 75 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 75 V C -0.688 174.779 176.094 -1.044 0.000 1.077 75 V CA -0.904 60.914 62.300 -0.804 0.000 0.910 75 V CB 2.027 33.355 31.823 -0.825 0.000 1.008 75 V HN 0.763 nan 8.190 nan 0.000 0.424 76 R N 1.766 121.637 120.500 -1.048 0.000 2.670 76 R HA 0.838 5.178 4.340 -0.000 0.000 0.289 76 R C -0.267 175.812 176.300 -0.368 0.000 0.965 76 R CA 0.120 55.832 56.100 -0.647 0.000 0.899 76 R CB 2.190 32.143 30.300 -0.578 0.000 1.173 76 R HN 1.081 nan 8.270 nan 0.000 0.456 77 G N 1.568 110.305 108.800 -0.105 0.000 2.322 77 G HA2 0.075 4.035 3.960 -0.000 0.000 0.295 77 G HA3 0.075 4.035 3.960 -0.000 0.000 0.295 77 G C -2.373 172.608 174.900 0.134 0.000 1.369 77 G CA -0.783 44.335 45.100 0.029 0.000 0.821 77 G HN 0.446 nan 8.290 nan 0.000 0.536 78 Y N 0.982 121.301 120.300 0.031 0.000 2.377 78 Y HA 0.593 5.143 4.550 -0.000 0.000 0.330 78 Y C 0.320 176.234 175.900 0.023 0.000 1.108 78 Y CA -0.905 57.210 58.100 0.025 0.000 1.308 78 Y CB 0.555 39.025 38.460 0.016 0.000 1.216 78 Y HN 0.325 nan 8.280 nan 0.000 0.518 79 I N 7.676 127.887 120.570 -0.598 0.000 2.377 79 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 79 I C -0.273 175.445 176.117 -0.665 0.000 0.987 79 I CA -0.586 60.431 61.300 -0.471 0.000 1.185 79 I CB 1.378 39.180 38.000 -0.330 0.000 1.341 79 I HN 0.741 nan 8.210 nan 0.000 0.455 80 R N 3.450 123.725 120.500 -0.375 0.000 2.795 80 R HA 0.566 4.906 4.340 -0.000 0.000 0.268 80 R C -0.835 175.351 176.300 -0.191 0.000 1.041 80 R CA -0.916 55.020 56.100 -0.273 0.000 0.927 80 R CB 1.567 31.783 30.300 -0.141 0.000 1.235 80 R HN 0.283 nan 8.270 nan 0.000 0.463 81 E N 0.364 120.470 120.200 -0.157 0.000 2.373 81 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 81 E C -0.141 176.342 176.600 -0.195 0.000 1.032 81 E CA 0.350 56.661 56.400 -0.148 0.000 0.889 81 E CB 1.460 31.089 29.700 -0.118 0.000 0.984 81 E HN 0.680 nan 8.360 nan 0.000 0.425 82 G N 1.155 109.849 108.800 -0.177 0.000 2.488 82 G HA2 0.194 4.154 3.960 -0.000 0.000 0.318 82 G HA3 0.194 4.154 3.960 -0.000 0.000 0.318 82 G C 0.189 174.965 174.900 -0.205 0.000 1.188 82 G CA -0.423 44.533 45.100 -0.239 0.000 0.944 82 G HN 0.499 nan 8.290 nan 0.000 0.495 83 Y N -0.894 119.393 120.300 -0.021 0.000 2.283 83 Y HA -0.154 4.395 4.550 -0.000 0.000 0.285 83 Y C 1.388 177.086 175.900 -0.338 0.000 1.176 83 Y CA 1.465 59.466 58.100 -0.166 0.000 1.229 83 Y CB -0.282 38.069 38.460 -0.180 0.000 0.975 83 Y HN 0.490 nan 8.280 nan 0.000 0.537 84 Y N -1.045 119.317 120.300 0.104 0.000 2.720 84 Y HA 0.456 5.006 4.550 0.000 0.000 0.268 84 Y C 1.479 177.383 175.900 0.006 0.000 1.142 84 Y CA -0.102 58.029 58.100 0.052 0.000 1.193 84 Y CB 0.866 39.355 38.460 0.048 0.000 1.176 84 Y HN 0.146 nan 8.280 nan 0.000 0.542 85 G N -0.514 108.324 108.800 0.064 0.000 2.199 85 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 85 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 85 G C 0.831 175.731 174.900 -0.000 0.000 0.982 85 G CA -0.025 45.087 45.100 0.020 0.000 0.632 85 G HN 0.744 nan 8.290 nan 0.000 0.529 86 G N -0.768 108.042 108.800 0.016 0.000 2.510 86 G HA2 0.664 4.624 3.960 -0.000 0.000 0.280 86 G HA3 0.664 4.624 3.960 -0.000 0.000 0.280 86 G C -0.070 174.786 174.900 -0.073 0.000 1.386 86 G CA -0.724 44.360 45.100 -0.026 0.000 1.047 86 G HN 0.706 nan 8.290 nan 0.000 0.527 87 L N -0.125 121.034 121.223 -0.106 0.000 2.346 87 L HA 0.524 4.864 4.340 -0.000 0.000 0.274 87 L C -0.183 176.598 176.870 -0.148 0.000 1.007 87 L CA -0.727 54.024 54.840 -0.148 0.000 0.818 87 L CB 2.028 43.971 42.059 -0.194 0.000 1.284 87 L HN 0.430 nan 8.230 nan 0.000 0.424 88 E N 1.846 121.958 120.200 -0.147 0.000 2.238 88 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 88 E C -1.887 174.652 176.600 -0.101 0.000 0.887 88 E CA -0.447 55.882 56.400 -0.119 0.000 0.769 88 E CB 2.665 32.305 29.700 -0.101 0.000 1.187 88 E HN 0.672 nan 8.360 nan 0.000 0.416 89 C N 3.333 122.594 119.300 -0.066 0.000 2.396 89 C HA 0.574 5.034 4.460 -0.000 0.000 0.321 89 C C -0.254 174.769 174.990 0.055 0.000 1.233 89 C CA -0.237 58.785 59.018 0.007 0.000 1.440 89 C CB 0.390 28.188 27.740 0.097 0.000 2.110 89 C HN 0.675 nan 8.230 nan 0.000 0.473 90 T N 5.796 120.431 114.554 0.134 0.000 2.739 90 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 90 T C 0.479 175.265 174.700 0.143 0.000 0.929 90 T CA 0.081 62.305 62.100 0.207 0.000 1.014 90 T CB 0.402 69.432 68.868 0.269 0.000 0.914 90 T HN 1.031 nan 8.240 nan 0.000 0.509 91 A N 3.762 126.637 122.820 0.091 0.000 2.440 91 A HA 0.313 4.633 4.320 -0.000 0.000 0.251 91 A C 1.193 178.810 177.584 0.054 0.000 1.089 91 A CA -0.556 51.491 52.037 0.018 0.000 0.779 91 A CB 0.228 19.220 19.000 -0.013 0.000 1.022 91 A HN 0.746 nan 8.150 nan 0.000 0.492 92 N N -0.275 118.415 118.700 -0.017 0.000 2.432 92 N HA 0.134 4.874 4.740 -0.000 0.000 0.174 92 N C -0.467 175.128 175.510 0.142 0.000 1.037 92 N CA 1.225 54.313 53.050 0.062 0.000 0.892 92 N CB 0.125 38.650 38.487 0.064 0.000 1.049 92 N HN 0.824 nan 8.380 nan 0.000 0.442 93 Y N -2.566 117.757 120.300 0.038 0.000 2.641 93 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 93 Y C -1.771 174.142 175.900 0.022 0.000 1.174 93 Y CA -1.414 56.705 58.100 0.031 0.000 1.057 93 Y CB 0.730 39.199 38.460 0.015 0.000 1.322 93 Y HN -0.307 nan 8.280 nan 0.000 0.457 94 V N 2.672 122.784 119.914 0.330 0.000 2.569 94 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 94 V C -0.925 175.312 176.094 0.239 0.000 1.044 94 V CA -0.803 61.634 62.300 0.229 0.000 0.874 94 V CB 1.615 33.556 31.823 0.196 0.000 1.002 94 V HN 0.830 nan 8.190 nan 0.000 0.424 95 E N 4.337 124.672 120.200 0.225 0.000 2.238 95 E HA 0.619 4.969 4.350 -0.000 0.000 0.267 95 E C -1.181 175.461 176.600 0.069 0.000 0.887 95 E CA -0.816 55.660 56.400 0.126 0.000 0.769 95 E CB 3.089 32.856 29.700 0.112 0.000 1.187 95 E HN 0.545 nan 8.360 nan 0.000 0.416 96 I N 3.663 124.257 120.570 0.039 0.000 2.304 96 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 96 I C 0.918 177.070 176.117 0.058 0.000 1.018 96 I CA -0.114 61.205 61.300 0.031 0.000 1.260 96 I CB 0.711 38.715 38.000 0.006 0.000 1.390 96 I HN 0.490 nan 8.210 nan 0.000 0.475 97 L N 4.910 126.195 121.223 0.102 0.000 2.416 97 L HA 0.159 4.499 4.340 -0.000 0.000 0.216 97 L C 0.466 177.400 176.870 0.106 0.000 1.098 97 L CA 0.547 55.461 54.840 0.124 0.000 0.840 97 L CB -0.201 41.987 42.059 0.215 0.000 0.981 97 L HN 0.476 nan 8.230 nan 0.000 0.462 98 K N 0.814 121.285 120.400 0.119 0.000 2.616 98 K HA 0.259 4.579 4.320 -0.000 0.000 0.255 98 K C -1.159 175.482 176.600 0.067 0.000 0.995 98 K CA -0.350 55.986 56.287 0.081 0.000 0.860 98 K CB 1.054 33.600 32.500 0.075 0.000 1.264 98 K HN -0.183 nan 8.250 nan 0.000 0.451 99 K N 1.990 122.410 120.400 0.033 0.000 2.401 99 K HA 0.278 4.597 4.320 -0.000 0.000 0.278 99 K C 0.514 177.125 176.600 0.018 0.000 1.018 99 K CA 0.064 56.361 56.287 0.017 0.000 0.981 99 K CB 0.675 33.178 32.500 0.005 0.000 0.933 99 K HN 0.785 nan 8.250 nan 0.000 0.477 100 G N 2.476 111.282 108.800 0.011 0.000 2.432 100 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.239 100 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.239 100 G C 0.206 175.110 174.900 0.006 0.000 1.291 100 G CA -0.351 44.756 45.100 0.012 0.000 0.863 100 G HN 0.701 nan 8.290 nan 0.000 0.560 101 E N 0.000 120.205 120.200 0.009 0.000 2.725 101 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 101 E CA 0.000 56.403 56.400 0.004 0.000 0.976 101 E CB 0.000 29.703 29.700 0.005 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440