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 1yjm_1_B DATA FIRST_RESID 6 DATA SEQUENCE SRGRLWLQSP TGGPPPIFLP SDGQALVLGR GPLTQVTDRK CSRNQVELIA DATA SEQUENCE DPESRTVAVK QLGVNPSTVG VHELKPGLSG SLSLGDVLYL VNGLYPLTLR DATA SEQUENCE WEELS 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.757 174.600 0.262 0.000 1.055 6 S CA 0.000 58.294 58.200 0.157 0.000 1.107 6 S CB 0.000 63.258 63.200 0.097 0.000 0.593 7 R N 1.235 121.861 120.500 0.211 0.000 2.641 7 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 7 R C 0.572 177.003 176.300 0.218 0.000 1.074 7 R CA 0.358 56.597 56.100 0.231 0.000 1.133 7 R CB 0.657 31.027 30.300 0.116 0.000 1.029 7 R HN 0.826 nan 8.270 nan 0.000 0.488 8 G N 0.767 109.634 108.800 0.112 0.000 2.510 8 G HA2 0.418 4.378 3.960 -0.000 0.000 0.277 8 G HA3 0.418 4.378 3.960 -0.000 0.000 0.277 8 G C -1.608 172.966 174.900 -0.544 0.000 1.223 8 G CA -1.046 43.764 45.100 -0.484 0.000 0.887 8 G HN 0.831 nan 8.290 nan 0.000 0.485 9 R N -0.952 119.009 120.500 -0.899 0.000 2.629 9 R HA 0.657 4.997 4.340 -0.000 0.000 0.266 9 R C -1.646 174.630 176.300 -0.039 0.000 1.051 9 R CA -0.927 55.024 56.100 -0.248 0.000 0.895 9 R CB 1.183 31.467 30.300 -0.026 0.000 1.246 9 R HN 0.428 nan 8.270 nan 0.000 0.459 10 L N 2.584 123.961 121.223 0.256 0.000 2.334 10 L HA 0.616 4.956 4.340 -0.000 0.000 0.277 10 L C -0.365 176.688 176.870 0.305 0.000 1.075 10 L CA -0.465 54.552 54.840 0.295 0.000 0.804 10 L CB 0.887 43.100 42.059 0.257 0.000 1.174 10 L HN 0.622 nan 8.230 nan 0.000 0.438 11 W N 2.899 124.185 121.300 -0.023 0.000 3.083 11 W HA 0.629 5.289 4.660 -0.000 0.000 0.333 11 W C -2.229 174.190 176.519 -0.168 0.000 1.217 11 W CA -1.139 56.073 57.345 -0.220 0.000 1.170 11 W CB 0.956 29.986 29.460 -0.716 0.000 1.437 11 W HN 0.201 nan 8.180 nan 0.000 0.557 12 L N 2.319 123.551 121.223 0.015 0.000 2.296 12 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 12 L C 0.244 177.137 176.870 0.037 0.000 1.023 12 L CA -0.604 54.191 54.840 -0.075 0.000 0.812 12 L CB 1.783 43.823 42.059 -0.033 0.000 1.223 12 L HN 0.474 nan 8.230 nan 0.000 0.421 13 Q N 2.131 121.875 119.800 -0.095 0.000 2.290 13 Q HA 0.373 4.713 4.340 -0.000 0.000 0.259 13 Q C -0.845 175.164 176.000 0.015 0.000 0.941 13 Q CA -0.412 55.421 55.803 0.049 0.000 0.912 13 Q CB 1.680 30.355 28.738 -0.104 0.000 1.244 13 Q HN 0.685 nan 8.270 nan 0.000 0.441 14 S N 4.114 119.848 115.700 0.057 0.000 2.652 14 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 14 S C -2.288 172.330 174.600 0.030 0.000 1.243 14 S CA -1.002 57.215 58.200 0.030 0.000 0.999 14 S CB 0.801 64.022 63.200 0.035 0.000 0.973 14 S HN 0.607 nan 8.310 nan 0.000 0.544 15 P HA 0.115 nan 4.420 nan 0.000 0.269 15 P C -0.617 176.703 177.300 0.033 0.000 1.215 15 P CA -0.168 62.948 63.100 0.027 0.000 0.780 15 P CB -0.080 31.642 31.700 0.036 0.000 0.898 16 T N 1.864 116.437 114.554 0.031 0.000 2.800 16 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 16 T C 1.397 176.115 174.700 0.029 0.000 0.999 16 T CA 1.432 63.551 62.100 0.031 0.000 1.176 16 T CB -0.657 68.227 68.868 0.027 0.000 0.973 16 T HN 0.857 nan 8.240 nan 0.000 0.519 17 G N 2.285 111.101 108.800 0.026 0.000 2.175 17 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.244 17 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.244 17 G C 0.470 175.384 174.900 0.023 0.000 0.982 17 G CA -0.081 45.032 45.100 0.023 0.000 0.641 17 G HN 1.127 nan 8.290 nan 0.000 0.527 18 G N 0.229 109.045 108.800 0.027 0.000 2.525 18 G HA2 0.718 4.678 3.960 -0.000 0.000 0.287 18 G HA3 0.718 4.678 3.960 -0.000 0.000 0.287 18 G C -1.328 173.584 174.900 0.019 0.000 1.350 18 G CA -0.300 44.815 45.100 0.026 0.000 1.039 18 G HN 0.311 nan 8.290 nan 0.000 0.513 19 P HA 0.269 nan 4.420 nan 0.000 0.273 19 P C -2.509 174.798 177.300 0.011 0.000 1.250 19 P CA -0.919 62.187 63.100 0.010 0.000 0.793 19 P CB -0.154 31.550 31.700 0.006 0.000 1.011 20 P HA 0.239 nan 4.420 nan 0.000 0.272 20 P C -2.321 174.964 177.300 -0.025 0.000 1.240 20 P CA -1.107 61.985 63.100 -0.014 0.000 0.791 20 P CB -1.512 30.182 31.700 -0.010 0.000 0.978 21 P HA 0.044 nan 4.420 nan 0.000 0.263 21 P C -0.485 176.705 177.300 -0.184 0.000 1.175 21 P CA 0.802 63.788 63.100 -0.188 0.000 0.761 21 P CB 0.007 31.273 31.700 -0.723 0.000 0.794 22 I N 4.188 124.703 120.570 -0.091 0.000 2.307 22 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 22 I C 0.121 176.214 176.117 -0.040 0.000 1.054 22 I CA -0.533 60.751 61.300 -0.025 0.000 1.218 22 I CB -0.081 37.934 38.000 0.025 0.000 1.398 22 I HN 0.194 nan 8.210 nan 0.000 0.475 23 F N 6.286 126.299 119.950 0.106 0.000 2.443 23 F HA 0.329 4.855 4.527 -0.000 0.000 0.353 23 F C 0.396 176.249 175.800 0.089 0.000 1.101 23 F CA -0.223 57.846 58.000 0.115 0.000 1.226 23 F CB 0.617 39.631 39.000 0.024 0.000 1.140 23 F HN 0.200 nan 8.300 nan 0.000 0.557 24 L N 4.870 126.255 121.223 0.270 0.000 2.325 24 L HA 0.436 4.776 4.340 -0.000 0.000 0.279 24 L C -2.210 174.751 176.870 0.152 0.000 1.054 24 L CA -2.242 52.700 54.840 0.169 0.000 0.804 24 L CB 0.801 42.942 42.059 0.136 0.000 1.200 24 L HN 0.353 nan 8.230 nan 0.000 0.436 25 P HA 0.066 nan 4.420 nan 0.000 0.264 25 P C 0.020 177.370 177.300 0.084 0.000 1.193 25 P CA 0.124 63.273 63.100 0.081 0.000 0.763 25 P CB 0.751 32.487 31.700 0.060 0.000 0.810 26 S N 0.885 116.630 115.700 0.075 0.000 2.527 26 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 26 S C 0.535 175.177 174.600 0.071 0.000 0.985 26 S CA 0.736 58.986 58.200 0.084 0.000 0.921 26 S CB -0.220 63.022 63.200 0.070 0.000 0.772 26 S HN 0.511 nan 8.310 nan 0.000 0.529 27 D N 0.504 120.937 120.400 0.054 0.000 2.388 27 D HA 0.361 5.001 4.640 -0.000 0.000 0.221 27 D C 1.192 177.516 176.300 0.041 0.000 1.133 27 D CA 0.311 54.337 54.000 0.044 0.000 0.831 27 D CB 0.187 41.006 40.800 0.033 0.000 0.962 27 D HN 0.321 nan 8.370 nan 0.000 0.502 28 G N 1.168 109.996 108.800 0.048 0.000 2.141 28 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.242 28 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.242 28 G C 0.229 175.151 174.900 0.036 0.000 0.982 28 G CA -0.069 45.057 45.100 0.043 0.000 0.662 28 G HN 0.363 nan 8.290 nan 0.000 0.527 29 Q N 0.399 120.221 119.800 0.036 0.000 2.299 29 Q HA 0.691 5.030 4.340 -0.000 0.000 0.246 29 Q C 0.230 176.251 176.000 0.034 0.000 0.935 29 Q CA 0.046 55.868 55.803 0.031 0.000 0.887 29 Q CB 1.381 30.136 28.738 0.028 0.000 1.223 29 Q HN 1.180 nan 8.270 nan 0.000 0.439 30 A N 3.012 125.849 122.820 0.029 0.000 2.401 30 A HA 0.409 4.729 4.320 -0.000 0.000 0.259 30 A C -0.642 176.961 177.584 0.032 0.000 1.103 30 A CA -0.590 51.464 52.037 0.030 0.000 0.789 30 A CB 0.194 19.209 19.000 0.024 0.000 1.035 30 A HN 0.665 nan 8.150 nan 0.000 0.491 31 L N 3.924 125.168 121.223 0.035 0.000 2.325 31 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 31 L C -0.677 176.211 176.870 0.030 0.000 1.004 31 L CA -0.200 54.661 54.840 0.036 0.000 0.823 31 L CB 1.753 43.839 42.059 0.046 0.000 1.236 31 L HN 0.393 nan 8.230 nan 0.000 0.415 32 V N 6.690 126.619 119.914 0.026 0.000 2.406 32 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 32 V C 0.253 176.359 176.094 0.021 0.000 1.043 32 V CA -0.365 61.949 62.300 0.022 0.000 0.915 32 V CB 1.067 32.901 31.823 0.019 0.000 0.988 32 V HN 0.629 nan 8.190 nan 0.000 0.466 33 L N 4.194 125.429 121.223 0.021 0.000 2.319 33 L HA 1.012 5.352 4.340 -0.000 0.000 0.267 33 L C 0.662 177.541 176.870 0.015 0.000 1.011 33 L CA -0.202 54.649 54.840 0.018 0.000 0.818 33 L CB 2.168 44.239 42.059 0.020 0.000 1.316 33 L HN 0.827 nan 8.230 nan 0.000 0.432 34 G N 0.613 109.417 108.800 0.007 0.000 2.435 34 G HA2 0.155 4.115 3.960 -0.000 0.000 0.228 34 G HA3 0.155 4.115 3.960 -0.000 0.000 0.228 34 G C -1.589 173.299 174.900 -0.020 0.000 1.198 34 G CA -0.909 44.192 45.100 0.002 0.000 0.948 34 G HN 0.498 nan 8.290 nan 0.000 0.487 35 R N 0.439 120.922 120.500 -0.028 0.000 2.421 35 R HA 0.518 4.857 4.340 -0.000 0.000 0.305 35 R C 0.382 176.659 176.300 -0.039 0.000 1.039 35 R CA 1.270 57.339 56.100 -0.053 0.000 1.003 35 R CB -0.210 30.060 30.300 -0.049 0.000 0.959 35 R HN 1.621 nan 8.270 nan 0.000 0.427 36 G N 4.100 112.872 108.800 -0.046 0.000 2.315 36 G HA2 0.069 4.029 3.960 -0.000 0.000 0.294 36 G HA3 0.069 4.029 3.960 -0.000 0.000 0.294 36 G C -2.639 172.242 174.900 -0.031 0.000 1.300 36 G CA -0.722 44.360 45.100 -0.030 0.000 0.843 36 G HN 0.394 nan 8.290 nan 0.000 0.527 37 P HA 0.058 nan 4.420 nan 0.000 0.229 37 P C 1.907 179.201 177.300 -0.011 0.000 1.160 37 P CA 0.547 63.638 63.100 -0.016 0.000 0.777 37 P CB 0.294 31.989 31.700 -0.009 0.000 0.814 38 L N 0.004 121.223 121.223 -0.007 0.000 2.093 38 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 38 L C 2.485 179.353 176.870 -0.003 0.000 1.085 38 L CA 2.214 57.055 54.840 0.001 0.000 0.755 38 L CB -1.286 40.778 42.059 0.009 0.000 0.904 38 L HN 0.151 nan 8.230 nan 0.000 0.435 39 T N -5.100 109.445 114.554 -0.016 0.000 3.014 39 T HA 0.032 4.382 4.350 -0.000 0.000 0.250 39 T C 0.976 175.651 174.700 -0.042 0.000 1.060 39 T CA -0.167 61.919 62.100 -0.024 0.000 1.040 39 T CB 0.242 69.088 68.868 -0.035 0.000 0.971 39 T HN 0.313 nan 8.240 nan 0.000 0.497 40 Q N 0.164 119.936 119.800 -0.047 0.000 2.480 40 Q HA -0.126 4.214 4.340 -0.000 0.000 0.265 40 Q C -0.782 175.152 176.000 -0.110 0.000 1.072 40 Q CA 0.220 55.989 55.803 -0.056 0.000 1.018 40 Q CB -2.131 26.589 28.738 -0.030 0.000 1.433 40 Q HN 0.512 nan 8.270 nan 0.000 0.513 41 V N 1.032 120.844 119.914 -0.170 0.000 2.432 41 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 41 V C 1.339 177.298 176.094 -0.225 0.000 1.043 41 V CA 0.858 62.962 62.300 -0.328 0.000 0.925 41 V CB 1.451 32.999 31.823 -0.457 0.000 0.985 41 V HN 0.433 nan 8.190 nan 0.000 0.466 42 T N -0.894 113.533 114.554 -0.212 0.000 3.044 42 T HA 0.109 4.459 4.350 -0.000 0.000 0.260 42 T C 0.392 175.036 174.700 -0.094 0.000 1.019 42 T CA -0.353 61.678 62.100 -0.115 0.000 0.921 42 T CB -0.023 68.805 68.868 -0.067 0.000 1.053 42 T HN 0.530 nan 8.240 nan 0.000 0.533 43 D N 3.024 123.336 120.400 -0.147 0.000 2.412 43 D HA 0.013 4.653 4.640 -0.000 0.000 0.257 43 D C 1.634 177.930 176.300 -0.007 0.000 1.217 43 D CA -0.223 53.756 54.000 -0.034 0.000 0.897 43 D CB 0.980 41.807 40.800 0.045 0.000 1.132 43 D HN 0.505 nan 8.370 nan 0.000 0.493 44 R N 3.648 124.157 120.500 0.014 0.000 2.159 44 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 44 R C 1.303 177.619 176.300 0.027 0.000 1.131 44 R CA 0.970 57.078 56.100 0.015 0.000 0.982 44 R CB -0.115 30.195 30.300 0.016 0.000 0.868 44 R HN 0.297 nan 8.270 nan 0.000 0.453 45 K N 0.295 120.724 120.400 0.049 0.000 2.211 45 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 45 K C 0.803 177.440 176.600 0.062 0.000 1.050 45 K CA 0.667 56.988 56.287 0.057 0.000 0.945 45 K CB -0.108 32.436 32.500 0.072 0.000 0.732 45 K HN 0.159 nan 8.250 nan 0.000 0.451 46 C N 1.804 121.143 119.300 0.066 0.000 2.593 46 C HA 0.211 4.671 4.460 -0.000 0.000 0.409 46 C C 0.925 175.929 174.990 0.024 0.000 1.304 46 C CA -0.569 58.482 59.018 0.054 0.000 2.007 46 C CB 0.182 27.942 27.740 0.033 0.000 2.614 46 C HN 0.316 nan 8.230 nan 0.000 0.585 47 S N 3.469 119.185 115.700 0.027 0.000 2.592 47 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 47 S C 1.284 175.889 174.600 0.007 0.000 1.326 47 S CA -0.313 57.896 58.200 0.016 0.000 1.024 47 S CB 0.542 63.754 63.200 0.020 0.000 0.921 47 S HN 0.867 nan 8.310 nan 0.000 0.527 48 R N 2.096 122.597 120.500 0.003 0.000 2.148 48 R HA 0.004 4.344 4.340 -0.000 0.000 0.227 48 R C -0.046 176.257 176.300 0.005 0.000 1.103 48 R CA 1.229 57.328 56.100 -0.001 0.000 0.983 48 R CB -0.224 30.075 30.300 -0.002 0.000 0.874 48 R HN 0.597 nan 8.270 nan 0.000 0.451 49 N N 0.545 119.251 118.700 0.009 0.000 2.976 49 N HA 0.023 4.763 4.740 -0.000 0.000 0.255 49 N C 0.008 175.529 175.510 0.018 0.000 1.312 49 N CA -0.223 52.835 53.050 0.013 0.000 0.897 49 N CB 1.504 39.999 38.487 0.012 0.000 1.184 49 N HN -0.037 nan 8.380 nan 0.000 0.497 50 Q N 1.140 120.953 119.800 0.021 0.000 2.123 50 Q HA 0.093 4.433 4.340 -0.000 0.000 0.196 50 Q C 0.216 176.235 176.000 0.032 0.000 0.958 50 Q CA 0.914 56.735 55.803 0.030 0.000 0.841 50 Q CB 0.535 29.296 28.738 0.038 0.000 0.915 50 Q HN 0.394 nan 8.270 nan 0.000 0.455 51 V N -2.123 117.809 119.914 0.029 0.000 3.078 51 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 51 V C -1.138 174.971 176.094 0.025 0.000 1.138 51 V CA -1.108 61.210 62.300 0.029 0.000 1.007 51 V CB 1.848 33.691 31.823 0.033 0.000 1.045 51 V HN 0.186 nan 8.190 nan 0.000 0.432 52 E N 2.466 122.680 120.200 0.024 0.000 2.176 52 E HA 0.635 4.984 4.350 -0.000 0.000 0.267 52 E C -1.681 174.934 176.600 0.025 0.000 0.893 52 E CA -0.782 55.632 56.400 0.023 0.000 0.761 52 E CB 1.821 31.534 29.700 0.021 0.000 1.133 52 E HN 0.806 nan 8.360 nan 0.000 0.409 53 L N 5.823 127.062 121.223 0.028 0.000 2.313 53 L HA 0.536 4.875 4.340 -0.000 0.000 0.283 53 L C -0.295 176.596 176.870 0.034 0.000 1.013 53 L CA -0.772 54.087 54.840 0.030 0.000 0.816 53 L CB 1.457 43.536 42.059 0.033 0.000 1.236 53 L HN 0.541 nan 8.230 nan 0.000 0.419 54 I N 3.027 123.617 120.570 0.034 0.000 2.448 54 I HA 0.455 4.624 4.170 -0.000 0.000 0.281 54 I C 0.232 176.375 176.117 0.043 0.000 1.027 54 I CA -0.339 60.983 61.300 0.037 0.000 1.111 54 I CB 1.817 39.835 38.000 0.030 0.000 1.236 54 I HN 0.675 nan 8.210 nan 0.000 0.452 55 A N 3.989 126.843 122.820 0.057 0.000 2.322 55 A HA 0.498 4.818 4.320 -0.000 0.000 0.269 55 A C -0.474 177.154 177.584 0.074 0.000 1.094 55 A CA -0.146 51.934 52.037 0.073 0.000 0.807 55 A CB 0.628 19.689 19.000 0.101 0.000 1.047 55 A HN 0.697 nan 8.150 nan 0.000 0.487 56 D N 1.079 121.527 120.400 0.080 0.000 2.405 56 D HA 0.410 5.050 4.640 -0.000 0.000 0.264 56 D C -2.191 174.167 176.300 0.096 0.000 1.240 56 D CA -1.367 52.676 54.000 0.072 0.000 0.893 56 D CB 1.173 41.997 40.800 0.039 0.000 1.198 56 D HN 0.078 nan 8.370 nan 0.000 0.514 57 P HA -0.170 nan 4.420 nan 0.000 0.217 57 P C 1.176 178.553 177.300 0.128 0.000 1.148 57 P CA 0.869 64.137 63.100 0.281 0.000 0.828 57 P CB 0.394 32.293 31.700 0.331 0.000 0.783 58 E N -0.155 120.090 120.200 0.074 0.000 2.077 58 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 58 E C 1.620 178.188 176.600 -0.053 0.000 0.989 58 E CA 1.774 58.184 56.400 0.018 0.000 0.800 58 E CB -0.157 29.558 29.700 0.024 0.000 0.746 58 E HN 0.273 nan 8.360 nan 0.000 0.452 59 S N -0.637 115.034 115.700 -0.049 0.000 2.556 59 S HA 0.135 4.605 4.470 -0.000 0.000 0.216 59 S C 0.433 174.956 174.600 -0.129 0.000 0.970 59 S CA -0.154 57.998 58.200 -0.081 0.000 0.912 59 S CB 0.091 63.264 63.200 -0.044 0.000 0.790 59 S HN 0.263 nan 8.310 nan 0.000 0.504 60 R N 1.416 121.828 120.500 -0.147 0.000 3.336 60 R HA -0.124 4.216 4.340 -0.000 0.000 0.260 60 R C -0.358 175.901 176.300 -0.069 0.000 1.032 60 R CA 0.959 56.956 56.100 -0.172 0.000 0.693 60 R CB -2.944 27.098 30.300 -0.430 0.000 1.134 60 R HN 0.782 nan 8.270 nan 0.000 0.433 61 T N -3.934 110.610 114.554 -0.017 0.000 2.901 61 T HA 0.723 5.073 4.350 -0.000 0.000 0.293 61 T C -0.194 174.519 174.700 0.022 0.000 1.084 61 T CA -0.880 61.217 62.100 -0.006 0.000 1.008 61 T CB 2.880 71.740 68.868 -0.014 0.000 1.170 61 T HN -0.034 nan 8.240 nan 0.000 0.509 62 V N 1.256 121.180 119.914 0.017 0.000 2.525 62 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 62 V C 0.430 176.535 176.094 0.019 0.000 1.034 62 V CA -1.084 61.231 62.300 0.025 0.000 0.863 62 V CB 1.278 33.116 31.823 0.025 0.000 0.999 62 V HN 1.350 nan 8.190 nan 0.000 0.423 63 A N 4.651 127.483 122.820 0.021 0.000 2.409 63 A HA 0.689 5.009 4.320 -0.000 0.000 0.262 63 A C -0.370 177.226 177.584 0.020 0.000 1.113 63 A CA -0.194 51.853 52.037 0.018 0.000 0.790 63 A CB 0.560 19.570 19.000 0.016 0.000 1.046 63 A HN 0.799 nan 8.150 nan 0.000 0.496 64 V N 3.925 123.851 119.914 0.020 0.000 2.409 64 V HA 0.342 4.461 4.120 -0.000 0.000 0.290 64 V C 0.078 176.186 176.094 0.023 0.000 1.017 64 V CA -0.626 61.688 62.300 0.023 0.000 0.841 64 V CB 1.350 33.189 31.823 0.026 0.000 1.003 64 V HN 0.927 nan 8.190 nan 0.000 0.426 65 K N 3.948 124.361 120.400 0.022 0.000 2.213 65 K HA 0.441 4.760 4.320 -0.000 0.000 0.270 65 K C -0.200 176.414 176.600 0.024 0.000 1.002 65 K CA -0.547 55.752 56.287 0.020 0.000 0.868 65 K CB 1.510 34.020 32.500 0.016 0.000 1.093 65 K HN 0.768 nan 8.250 nan 0.000 0.454 66 Q N 4.826 124.641 119.800 0.025 0.000 2.296 66 Q HA 0.095 4.434 4.340 -0.000 0.000 0.262 66 Q C 0.005 176.019 176.000 0.023 0.000 0.981 66 Q CA -0.023 55.797 55.803 0.028 0.000 0.905 66 Q CB 0.752 29.509 28.738 0.031 0.000 1.186 66 Q HN 0.775 nan 8.270 nan 0.000 0.399 67 L N 3.078 124.316 121.223 0.024 0.000 2.467 67 L HA 0.337 4.677 4.340 -0.000 0.000 0.213 67 L C 1.233 178.116 176.870 0.021 0.000 1.053 67 L CA 0.119 54.971 54.840 0.020 0.000 0.847 67 L CB -0.126 41.945 42.059 0.019 0.000 1.075 67 L HN 0.701 nan 8.230 nan 0.000 0.479 68 G N -0.208 108.607 108.800 0.025 0.000 2.664 68 G HA2 0.192 4.152 3.960 -0.000 0.000 0.242 68 G HA3 0.192 4.152 3.960 -0.000 0.000 0.242 68 G C 0.820 175.735 174.900 0.025 0.000 1.225 68 G CA -0.134 44.981 45.100 0.026 0.000 0.849 68 G HN -0.094 nan 8.290 nan 0.000 0.581 69 V N 0.817 120.745 119.914 0.024 0.000 2.453 69 V HA -0.001 4.119 4.120 -0.000 0.000 0.247 69 V C 0.854 176.962 176.094 0.024 0.000 1.048 69 V CA 0.985 63.298 62.300 0.021 0.000 1.049 69 V CB -0.481 31.353 31.823 0.018 0.000 0.672 69 V HN 0.587 nan 8.190 nan 0.000 0.457 70 N N 1.699 120.417 118.700 0.030 0.000 2.509 70 N HA 0.331 5.071 4.740 -0.000 0.000 0.287 70 N C -2.742 172.791 175.510 0.039 0.000 1.121 70 N CA -1.579 51.491 53.050 0.033 0.000 0.977 70 N CB 0.902 39.412 38.487 0.039 0.000 1.167 70 N HN 0.254 nan 8.380 nan 0.000 0.476 71 P HA 0.105 nan 4.420 nan 0.000 0.271 71 P C -0.456 176.876 177.300 0.053 0.000 1.220 71 P CA 0.025 63.148 63.100 0.038 0.000 0.768 71 P CB 0.663 32.379 31.700 0.026 0.000 0.848 72 S N 1.675 117.413 115.700 0.063 0.000 2.672 72 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 72 S C 0.138 174.791 174.600 0.089 0.000 1.207 72 S CA -0.212 58.039 58.200 0.086 0.000 1.002 72 S CB 0.560 63.809 63.200 0.080 0.000 0.998 72 S HN 0.413 nan 8.310 nan 0.000 0.542 73 T N 1.861 116.492 114.554 0.128 0.000 2.809 73 T HA 0.430 4.779 4.350 -0.000 0.000 0.284 73 T C -0.865 173.926 174.700 0.151 0.000 0.992 73 T CA -0.437 61.744 62.100 0.134 0.000 0.957 73 T CB 1.014 69.960 68.868 0.129 0.000 0.942 73 T HN 0.300 nan 8.240 nan 0.000 0.439 74 V N 4.045 124.031 119.914 0.119 0.000 2.328 74 V HA 0.659 4.779 4.120 -0.000 0.000 0.278 74 V C 1.207 177.360 176.094 0.099 0.000 1.021 74 V CA 0.460 62.818 62.300 0.097 0.000 0.838 74 V CB 0.237 32.111 31.823 0.085 0.000 0.999 74 V HN 1.235 nan 8.190 nan 0.000 0.447 75 G N 4.943 113.783 108.800 0.066 0.000 2.574 75 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.301 75 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.301 75 G C 0.716 175.615 174.900 -0.002 0.000 1.166 75 G CA 0.854 45.972 45.100 0.029 0.000 0.971 75 G HN 1.733 nan 8.290 nan 0.000 0.542 76 V N -1.754 118.071 119.914 -0.149 0.000 3.121 76 V HA 0.637 4.756 4.120 -0.000 0.000 0.344 76 V C 0.360 176.238 176.094 -0.360 0.000 1.390 76 V CA 0.456 62.611 62.300 -0.242 0.000 1.177 76 V CB -0.113 31.540 31.823 -0.283 0.000 1.163 76 V HN 0.706 nan 8.190 nan 0.000 0.484 77 H N 0.715 119.799 119.070 0.023 0.000 2.646 77 H HA 0.550 5.106 4.556 -0.001 0.000 0.328 77 H C -0.342 174.999 175.328 0.021 0.000 0.998 77 H CA -0.295 55.763 56.048 0.016 0.000 1.225 77 H CB 1.710 31.480 29.762 0.013 0.000 1.457 77 H HN 0.445 nan 8.280 nan 0.000 0.505 78 E N 4.134 124.406 120.200 0.120 0.000 2.316 78 E HA 0.197 4.546 4.350 -0.000 0.000 0.275 78 E C -0.588 176.056 176.600 0.073 0.000 1.029 78 E CA -0.362 56.082 56.400 0.074 0.000 0.871 78 E CB 0.770 30.492 29.700 0.037 0.000 1.022 78 E HN 0.480 nan 8.360 nan 0.000 0.418 79 L N 3.390 124.649 121.223 0.061 0.000 2.440 79 L HA 0.523 4.863 4.340 -0.000 0.000 0.262 79 L C 0.267 177.156 176.870 0.032 0.000 1.072 79 L CA -0.797 54.070 54.840 0.044 0.000 0.798 79 L CB 1.082 43.167 42.059 0.044 0.000 1.307 79 L HN 0.473 nan 8.230 nan 0.000 0.475 80 K N 0.026 120.440 120.400 0.023 0.000 2.433 80 K HA 0.464 4.783 4.320 -0.000 0.000 0.252 80 K C -2.634 173.976 176.600 0.018 0.000 1.015 80 K CA -1.917 54.382 56.287 0.019 0.000 0.860 80 K CB 1.537 34.045 32.500 0.014 0.000 1.359 80 K HN 0.169 nan 8.250 nan 0.000 0.452 81 P HA -0.031 nan 4.420 nan 0.000 0.263 81 P C 0.475 177.782 177.300 0.012 0.000 1.195 81 P CA 1.057 64.167 63.100 0.016 0.000 0.762 81 P CB 0.295 32.003 31.700 0.014 0.000 0.799 82 G N 2.236 111.044 108.800 0.012 0.000 2.234 82 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 82 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 82 G C -0.051 174.853 174.900 0.007 0.000 0.997 82 G CA -0.374 44.731 45.100 0.009 0.000 0.623 82 G HN 0.446 nan 8.290 nan 0.000 0.514 83 L N 1.253 122.481 121.223 0.008 0.000 2.399 83 L HA 0.717 5.057 4.340 -0.000 0.000 0.266 83 L C 0.399 177.273 176.870 0.006 0.000 1.114 83 L CA -0.557 54.285 54.840 0.003 0.000 0.804 83 L CB 1.675 43.735 42.059 0.001 0.000 1.146 83 L HN 0.161 nan 8.230 nan 0.000 0.451 84 S N -0.343 115.356 115.700 -0.000 0.000 2.568 84 S HA 0.842 5.312 4.470 -0.000 0.000 0.293 84 S C -0.097 174.501 174.600 -0.003 0.000 1.089 84 S CA -0.598 57.605 58.200 0.004 0.000 0.945 84 S CB 2.167 65.368 63.200 0.003 0.000 1.077 84 S HN 0.829 nan 8.310 nan 0.000 0.485 85 G N 0.226 109.033 108.800 0.011 0.000 2.949 85 G HA2 0.697 4.657 3.960 -0.000 0.000 0.285 85 G HA3 0.697 4.657 3.960 -0.000 0.000 0.285 85 G C -1.422 173.491 174.900 0.022 0.000 1.395 85 G CA -0.592 44.517 45.100 0.015 0.000 0.901 85 G HN 0.663 nan 8.290 nan 0.000 0.519 86 S N -1.165 114.553 115.700 0.031 0.000 2.526 86 S HA 0.701 5.171 4.470 -0.000 0.000 0.293 86 S C -0.902 173.714 174.600 0.026 0.000 1.092 86 S CA -0.634 57.580 58.200 0.023 0.000 0.980 86 S CB 1.008 64.215 63.200 0.012 0.000 1.048 86 S HN 0.480 nan 8.310 nan 0.000 0.483 87 L N 3.488 124.717 121.223 0.011 0.000 2.307 87 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 87 L C 0.269 177.130 176.870 -0.016 0.000 1.023 87 L CA -0.474 54.364 54.840 -0.004 0.000 0.810 87 L CB 1.964 44.012 42.059 -0.018 0.000 1.231 87 L HN 0.565 nan 8.230 nan 0.000 0.423 88 S N 2.308 117.993 115.700 -0.025 0.000 2.745 88 S HA 0.576 5.046 4.470 -0.000 0.000 0.292 88 S C -0.160 174.406 174.600 -0.057 0.000 1.133 88 S CA -0.783 57.392 58.200 -0.042 0.000 0.998 88 S CB 1.288 64.464 63.200 -0.040 0.000 1.087 88 S HN 0.352 nan 8.310 nan 0.000 0.551 89 L N 1.730 122.910 121.223 -0.071 0.000 2.540 89 L HA 0.281 4.621 4.340 -0.000 0.000 0.276 89 L C 1.563 178.386 176.870 -0.078 0.000 1.212 89 L CA 0.694 55.486 54.840 -0.079 0.000 0.893 89 L CB -0.512 41.499 42.059 -0.080 0.000 1.138 89 L HN 1.107 nan 8.230 nan 0.000 0.491 90 G N 1.761 110.502 108.800 -0.099 0.000 2.268 90 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.240 90 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.240 90 G C 0.162 175.010 174.900 -0.086 0.000 1.010 90 G CA -0.164 44.882 45.100 -0.091 0.000 0.618 90 G HN 0.607 nan 8.290 nan 0.000 0.516 91 D N 0.342 120.696 120.400 -0.077 0.000 2.382 91 D HA 0.494 5.133 4.640 -0.000 0.000 0.240 91 D C 0.459 176.702 176.300 -0.095 0.000 1.146 91 D CA 0.127 54.089 54.000 -0.064 0.000 0.897 91 D CB 1.766 42.542 40.800 -0.040 0.000 1.197 91 D HN 0.212 nan 8.370 nan 0.000 0.432 92 V N 1.955 121.809 119.914 -0.101 0.000 2.581 92 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 92 V C -0.378 175.611 176.094 -0.174 0.000 1.041 92 V CA -0.920 61.262 62.300 -0.198 0.000 0.907 92 V CB 1.910 33.535 31.823 -0.329 0.000 0.994 92 V HN 0.302 nan 8.190 nan 0.000 0.442 93 L N 5.680 126.783 121.223 -0.201 0.000 2.276 93 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 93 L C -1.077 175.681 176.870 -0.187 0.000 1.024 93 L CA -0.013 54.763 54.840 -0.107 0.000 0.826 93 L CB 0.631 42.660 42.059 -0.049 0.000 1.211 93 L HN 0.545 nan 8.230 nan 0.000 0.422 94 Y N 5.695 126.003 120.300 0.013 0.000 2.404 94 Y HA 0.217 4.767 4.550 -0.001 0.000 0.344 94 Y C 1.210 177.139 175.900 0.049 0.000 0.995 94 Y CA -0.170 57.941 58.100 0.017 0.000 1.201 94 Y CB 1.071 39.520 38.460 -0.018 0.000 1.151 94 Y HN 0.644 nan 8.280 nan 0.000 0.517 95 L N 2.790 124.140 121.223 0.211 0.000 2.046 95 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 95 L C 0.278 177.261 176.870 0.188 0.000 1.077 95 L CA 1.010 55.961 54.840 0.184 0.000 0.747 95 L CB -0.056 42.121 42.059 0.197 0.000 0.896 95 L HN 0.435 nan 8.230 nan 0.000 0.432 96 V N -0.381 119.672 119.914 0.231 0.000 2.924 96 V HA 0.242 4.361 4.120 -0.000 0.000 0.300 96 V C -1.081 175.065 176.094 0.086 0.000 1.227 96 V CA -0.888 61.508 62.300 0.160 0.000 0.954 96 V CB 1.833 33.764 31.823 0.180 0.000 1.055 96 V HN 0.445 nan 8.190 nan 0.000 0.429 97 N N 4.011 122.733 118.700 0.036 0.000 2.710 97 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 97 N C 0.939 176.386 175.510 -0.104 0.000 1.059 97 N CA 1.931 54.966 53.050 -0.026 0.000 0.720 97 N CB -1.160 37.320 38.487 -0.013 0.000 0.983 97 N HN 1.944 nan 8.380 nan 0.000 0.544 98 G N -1.392 107.332 108.800 -0.126 0.000 2.198 98 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 98 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 98 G C -0.072 174.636 174.900 -0.320 0.000 1.025 98 G CA 0.783 45.675 45.100 -0.346 0.000 0.769 98 G HN 0.497 nan 8.290 nan 0.000 0.507 99 L N -1.987 119.151 121.223 -0.142 0.000 2.327 99 L HA 0.680 5.020 4.340 -0.000 0.000 0.258 99 L C 0.493 177.248 176.870 -0.192 0.000 1.024 99 L CA -1.718 52.898 54.840 -0.374 0.000 0.825 99 L CB 1.459 42.901 42.059 -1.028 0.000 1.386 99 L HN 0.338 nan 8.230 nan 0.000 0.417 100 Y N -0.395 120.011 120.300 0.176 0.000 2.978 100 Y HA -0.148 4.401 4.550 -0.000 0.000 0.142 100 Y C -2.349 173.552 175.900 0.002 0.000 1.837 100 Y CA -0.912 57.235 58.100 0.078 0.000 0.947 100 Y CB -1.802 36.691 38.460 0.055 0.000 1.519 100 Y HN 0.305 nan 8.280 nan 0.000 0.359 101 P HA 0.438 nan 4.420 nan 0.000 0.278 101 P C -0.331 176.858 177.300 -0.185 0.000 1.238 101 P CA -0.148 62.737 63.100 -0.358 0.000 0.794 101 P CB 1.760 33.147 31.700 -0.521 0.000 0.955 102 L N 2.026 123.120 121.223 -0.216 0.000 2.409 102 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 102 L C 0.275 177.040 176.870 -0.176 0.000 0.980 102 L CA -0.394 54.363 54.840 -0.138 0.000 0.826 102 L CB 2.139 44.150 42.059 -0.080 0.000 1.268 102 L HN 0.226 nan 8.230 nan 0.000 0.407 103 T N 3.506 117.956 114.554 -0.173 0.000 2.799 103 T HA 0.377 4.727 4.350 -0.000 0.000 0.286 103 T C -0.312 174.237 174.700 -0.252 0.000 0.973 103 T CA -0.371 61.611 62.100 -0.198 0.000 1.035 103 T CB 1.485 70.241 68.868 -0.187 0.000 0.932 103 T HN 0.213 nan 8.240 nan 0.000 0.469 104 L N 5.050 126.140 121.223 -0.221 0.000 2.361 104 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 104 L C 0.200 176.865 176.870 -0.342 0.000 1.113 104 L CA 0.508 55.200 54.840 -0.246 0.000 0.849 104 L CB -0.179 41.800 42.059 -0.135 0.000 1.155 104 L HN 0.549 nan 8.230 nan 0.000 0.452 105 R N 4.251 124.390 120.500 -0.601 0.000 2.888 105 R HA 0.461 4.801 4.340 -0.000 0.000 0.264 105 R C -1.598 174.414 176.300 -0.481 0.000 1.045 105 R CA -0.850 54.834 56.100 -0.693 0.000 0.962 105 R CB 2.146 31.669 30.300 -1.295 0.000 1.210 105 R HN 0.710 nan 8.270 nan 0.000 0.479 106 W N 1.859 122.976 121.300 -0.304 0.000 2.739 106 W HA 0.338 4.998 4.660 -0.000 0.000 0.331 106 W C -1.380 175.313 176.519 0.289 0.000 1.049 106 W CA -0.427 56.929 57.345 0.019 0.000 1.234 106 W CB 1.873 31.338 29.460 0.008 0.000 1.404 106 W HN 0.610 nan 8.180 nan 0.000 0.477 107 E N 4.063 124.116 120.200 -0.244 0.000 2.129 107 E HA 0.122 4.472 4.350 -0.000 0.000 0.268 107 E C -0.886 175.305 176.600 -0.681 0.000 0.900 107 E CA -0.417 55.865 56.400 -0.197 0.000 0.755 107 E CB 1.431 31.165 29.700 0.057 0.000 1.117 107 E HN 0.394 nan 8.360 nan 0.000 0.410 108 E N 3.905 123.916 120.200 -0.316 0.000 2.360 108 E HA 0.108 4.458 4.350 -0.000 0.000 0.269 108 E C -0.701 175.841 176.600 -0.097 0.000 1.022 108 E CA 0.138 56.475 56.400 -0.105 0.000 0.887 108 E CB 0.631 30.425 29.700 0.158 0.000 0.990 108 E HN 0.544 nan 8.360 nan 0.000 0.426 109 L N 4.026 125.206 121.223 -0.072 0.000 2.999 109 L HA 0.436 4.776 4.340 -0.000 0.000 0.263 109 L C 0.540 177.410 176.870 -0.000 0.000 1.320 109 L CA 0.057 54.863 54.840 -0.056 0.000 0.913 109 L CB -0.733 41.269 42.059 -0.096 0.000 1.296 109 L HN 0.879 nan 8.230 nan 0.000 0.546 110 S N 0.000 115.717 115.700 0.028 0.000 2.498 110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 110 S CA 0.000 58.225 58.200 0.042 0.000 1.107 110 S CB 0.000 63.212 63.200 0.021 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517