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 2zjq_1_M DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.816 176.000 -0.307 0.000 1.003 2 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 2 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 3 T N -0.628 113.755 114.554 -0.285 0.000 2.918 3 T HA 0.488 4.838 4.350 0.000 0.000 0.283 3 T C 0.230 174.729 174.700 -0.335 0.000 1.001 3 T CA -0.320 61.679 62.100 -0.168 0.000 1.041 3 T CB 0.791 69.611 68.868 -0.080 0.000 1.028 3 T HN 0.396 nan 8.240 nan 0.000 0.511 4 H N 1.200 120.270 119.070 0.001 0.000 2.512 4 H HA 0.227 4.783 4.556 -0.000 0.000 0.276 4 H C 0.536 175.865 175.328 0.001 0.000 1.126 4 H CA -0.520 55.528 56.048 0.001 0.000 1.060 4 H CB -0.035 29.728 29.762 0.000 0.000 1.646 4 H HN 0.659 nan 8.280 nan 0.000 0.571 5 I N -0.086 120.518 120.570 0.057 0.000 3.110 5 I HA -0.083 4.087 4.170 0.000 0.000 0.305 5 I C 0.047 176.189 176.117 0.041 0.000 1.232 5 I CA -0.109 61.215 61.300 0.040 0.000 1.431 5 I CB 0.417 38.426 38.000 0.014 0.000 1.320 5 I HN -0.240 nan 8.210 nan 0.000 0.583 6 K N 5.782 126.202 120.400 0.033 0.000 2.205 6 K HA 0.763 5.083 4.320 0.000 0.000 0.279 6 K C -0.485 176.126 176.600 0.018 0.000 1.027 6 K CA -0.257 56.047 56.287 0.028 0.000 0.932 6 K CB 0.738 33.251 32.500 0.022 0.000 1.032 6 K HN 0.555 nan 8.250 nan 0.000 0.466 7 I N 1.587 122.166 120.570 0.015 0.000 2.721 7 I HA 0.023 4.193 4.170 0.000 0.000 0.292 7 I C -1.558 174.563 176.117 0.007 0.000 1.674 7 I CA -0.506 60.800 61.300 0.008 0.000 0.993 7 I CB 2.202 40.205 38.000 0.005 0.000 1.448 7 I HN 0.653 nan 8.210 nan 0.000 0.500 8 N N 5.312 124.015 118.700 0.005 0.000 3.091 8 N HA 0.178 4.918 4.740 0.000 0.000 0.255 8 N C 1.229 176.740 175.510 0.002 0.000 1.204 8 N CA -0.365 52.687 53.050 0.003 0.000 0.990 8 N CB 0.508 38.996 38.487 0.002 0.000 1.260 8 N HN 0.672 nan 8.380 nan 0.000 0.502 9 R N 1.465 121.965 120.500 0.001 0.000 2.139 9 R HA -0.122 4.218 4.340 0.000 0.000 0.243 9 R C 1.568 177.868 176.300 -0.000 0.000 1.145 9 R CA 1.832 57.932 56.100 -0.001 0.000 0.976 9 R CB -0.722 29.577 30.300 -0.003 0.000 0.866 9 R HN 0.332 nan 8.270 nan 0.000 0.449 10 G N 1.235 110.035 108.800 0.000 0.000 2.586 10 G HA2 -0.411 3.549 3.960 0.000 0.000 0.218 10 G HA3 -0.411 3.549 3.960 0.000 0.000 0.218 10 G C 1.346 176.246 174.900 -0.001 0.000 1.216 10 G CA 1.186 46.286 45.100 -0.001 0.000 0.786 10 G HN 0.620 nan 8.290 nan 0.000 0.583 11 E N -0.012 120.187 120.200 -0.001 0.000 2.072 11 E HA 0.016 4.366 4.350 0.000 0.000 0.190 11 E C 2.625 179.225 176.600 -0.001 0.000 0.982 11 E CA 0.201 56.600 56.400 -0.002 0.000 0.803 11 E CB -0.236 29.463 29.700 -0.003 0.000 0.755 11 E HN 0.423 nan 8.360 nan 0.000 0.453 12 L N 0.530 121.754 121.223 0.000 0.000 2.103 12 L HA -0.276 4.064 4.340 0.000 0.000 0.215 12 L C 2.371 179.244 176.870 0.004 0.000 1.080 12 L CA 0.778 55.619 54.840 0.001 0.000 0.764 12 L CB -0.432 41.628 42.059 0.002 0.000 0.890 12 L HN 0.294 nan 8.230 nan 0.000 0.435 13 L N -0.747 120.479 121.223 0.004 0.000 1.993 13 L HA -0.167 4.173 4.340 0.000 0.000 0.206 13 L C 2.649 179.524 176.870 0.009 0.000 1.074 13 L CA 1.565 56.410 54.840 0.009 0.000 0.746 13 L CB -1.006 41.057 42.059 0.007 0.000 0.896 13 L HN 0.163 nan 8.230 nan 0.000 0.435 14 R N -0.377 120.125 120.500 0.003 0.000 2.165 14 R HA -0.255 4.085 4.340 0.000 0.000 0.254 14 R C 2.077 178.373 176.300 -0.006 0.000 1.153 14 R CA 1.906 58.005 56.100 -0.001 0.000 0.971 14 R CB -0.815 29.482 30.300 -0.005 0.000 0.878 14 R HN 0.506 nan 8.270 nan 0.000 0.449 15 G N 1.210 110.005 108.800 -0.008 0.000 2.480 15 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 15 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 15 G C 1.124 176.011 174.900 -0.022 0.000 1.200 15 G CA 0.864 45.954 45.100 -0.017 0.000 0.782 15 G HN 0.343 nan 8.290 nan 0.000 0.554 16 I N 1.154 121.725 120.570 0.001 0.000 2.848 16 I HA 0.180 4.350 4.170 0.000 0.000 0.274 16 I C 0.999 177.149 176.117 0.055 0.000 1.049 16 I CA 0.655 61.971 61.300 0.025 0.000 2.038 16 I CB -0.159 37.867 38.000 0.042 0.000 1.403 16 I HN 0.410 nan 8.210 nan 0.000 0.847 17 E N 1.397 121.606 120.200 0.015 0.000 2.195 17 E HA -0.075 4.275 4.350 0.000 0.000 0.153 17 E C 1.104 177.706 176.600 0.003 0.000 0.856 17 E CA 0.099 56.528 56.400 0.047 0.000 1.326 17 E CB 0.141 29.867 29.700 0.043 0.000 1.891 17 E HN 0.606 nan 8.360 nan 0.000 0.660 18 Q N -0.046 119.724 119.800 -0.050 0.000 2.247 18 Q HA 0.141 4.481 4.340 0.000 0.000 0.211 18 Q C 0.333 176.270 176.000 -0.104 0.000 0.861 18 Q CA 0.212 55.986 55.803 -0.049 0.000 0.949 18 Q CB 0.468 29.183 28.738 -0.038 0.000 1.115 18 Q HN 0.110 nan 8.270 nan 0.000 0.507 19 D N 0.731 120.987 120.400 -0.240 0.000 2.305 19 D HA -0.027 4.613 4.640 0.000 0.000 0.206 19 D C 0.361 176.373 176.300 -0.480 0.000 0.974 19 D CA 0.591 54.343 54.000 -0.412 0.000 0.871 19 D CB 0.352 40.750 40.800 -0.670 0.000 0.947 19 D HN 0.420 nan 8.370 nan 0.000 0.516 20 H N 0.100 119.186 119.070 0.025 0.000 2.492 20 H HA 0.288 4.844 4.556 -0.000 0.000 0.264 20 H C -0.296 175.058 175.328 0.043 0.000 1.150 20 H CA -0.053 56.016 56.048 0.034 0.000 0.962 20 H CB 0.347 30.127 29.762 0.031 0.000 1.766 20 H HN -0.167 nan 8.280 nan 0.000 0.589 21 T N 1.653 116.268 114.554 0.102 0.000 2.840 21 T HA 0.326 4.676 4.350 0.000 0.000 0.287 21 T C 0.154 174.911 174.700 0.095 0.000 0.991 21 T CA -0.686 61.469 62.100 0.091 0.000 0.964 21 T CB 2.153 71.049 68.868 0.047 0.000 0.954 21 T HN 0.237 nan 8.240 nan 0.000 0.438 22 R N 2.699 123.284 120.500 0.143 0.000 2.589 22 R HA 0.417 4.757 4.340 0.000 0.000 0.293 22 R C -0.803 175.623 176.300 0.209 0.000 0.963 22 R CA -0.594 55.596 56.100 0.151 0.000 0.905 22 R CB 1.294 31.689 30.300 0.158 0.000 1.144 22 R HN 0.657 nan 8.270 nan 0.000 0.459 23 Q N 3.212 123.100 119.800 0.147 0.000 2.222 23 Q HA 0.491 4.831 4.340 0.000 0.000 0.252 23 Q C -0.532 175.537 176.000 0.115 0.000 0.926 23 Q CA -0.589 55.312 55.803 0.162 0.000 0.899 23 Q CB 2.064 30.852 28.738 0.082 0.000 1.250 23 Q HN 0.452 nan 8.270 nan 0.000 0.441 24 L N 0.980 122.258 121.223 0.091 0.000 2.257 24 L HA 0.596 4.936 4.340 0.000 0.000 0.257 24 L C -2.078 174.771 176.870 -0.034 0.000 1.033 24 L CA -2.314 52.499 54.840 -0.046 0.000 0.835 24 L CB 0.918 42.799 42.059 -0.297 0.000 1.398 24 L HN 0.457 nan 8.230 nan 0.000 0.429 25 P HA -0.099 nan 4.420 nan 0.000 0.276 25 P C -0.318 176.944 177.300 -0.063 0.000 1.286 25 P CA 0.030 63.155 63.100 0.041 0.000 0.883 25 P CB 0.417 32.196 31.700 0.133 0.000 1.125 26 D N -1.078 119.302 120.400 -0.034 0.000 2.041 26 D HA 0.056 4.696 4.640 0.000 0.000 0.263 26 D C -0.246 175.810 176.300 -0.406 0.000 1.038 26 D CA 0.619 54.517 54.000 -0.170 0.000 0.903 26 D CB -0.382 40.385 40.800 -0.055 0.000 1.013 26 D HN 0.413 nan 8.370 nan 0.000 0.408 27 F N -2.329 117.592 119.950 -0.049 0.000 1.949 27 F HA -0.215 4.312 4.527 -0.000 0.000 0.374 27 F C 0.073 175.867 175.800 -0.009 0.000 1.080 27 F CA 0.602 58.575 58.000 -0.045 0.000 1.203 27 F CB -0.720 38.224 39.000 -0.093 0.000 1.952 27 F HN 0.380 nan 8.300 nan 0.000 0.717 28 R N 0.182 120.814 120.500 0.220 0.000 2.769 28 R HA 0.427 4.767 4.340 0.000 0.000 0.191 28 R C -2.500 173.910 176.300 0.183 0.000 0.881 28 R CA 0.420 56.603 56.100 0.138 0.000 1.133 28 R CB 0.298 30.630 30.300 0.053 0.000 1.607 28 R HN 0.609 nan 8.270 nan 0.000 0.613 29 P HA 0.370 nan 4.420 nan 0.000 0.315 29 P C -1.100 176.252 177.300 0.087 0.000 0.957 29 P CA -0.086 63.080 63.100 0.109 0.000 0.965 29 P CB 1.218 32.961 31.700 0.073 0.000 1.303 30 G N -0.148 108.681 108.800 0.049 0.000 2.901 30 G HA2 -0.105 3.855 3.960 0.000 0.000 0.654 30 G HA3 -0.105 3.855 3.960 0.000 0.000 0.654 30 G C -0.864 174.041 174.900 0.008 0.000 1.550 30 G CA -0.161 44.956 45.100 0.028 0.000 0.978 30 G HN 0.654 nan 8.290 nan 0.000 0.566 31 D N 0.519 120.909 120.400 -0.017 0.000 2.478 31 D HA 0.483 5.123 4.640 0.000 0.000 0.234 31 D C 1.015 177.262 176.300 -0.088 0.000 1.154 31 D CA 1.213 55.185 54.000 -0.048 0.000 0.874 31 D CB 0.613 41.382 40.800 -0.051 0.000 1.198 31 D HN 0.578 nan 8.370 nan 0.000 0.455 32 T N -0.000 114.483 114.554 -0.118 0.000 2.838 32 T HA 0.622 4.972 4.350 0.000 0.000 0.292 32 T C -0.853 173.763 174.700 -0.140 0.000 1.113 32 T CA -0.681 61.302 62.100 -0.196 0.000 1.008 32 T CB 1.754 70.440 68.868 -0.303 0.000 1.259 32 T HN 0.043 nan 8.240 nan 0.000 0.520 33 V N 2.062 121.882 119.914 -0.157 0.000 2.629 33 V HA 0.369 4.489 4.120 0.000 0.000 0.263 33 V C -0.282 175.736 176.094 -0.127 0.000 0.959 33 V CA -0.786 61.444 62.300 -0.116 0.000 0.869 33 V CB 1.044 32.804 31.823 -0.103 0.000 1.060 33 V HN 0.728 nan 8.190 nan 0.000 0.474 34 R N 3.415 123.849 120.500 -0.110 0.000 2.248 34 R HA 0.514 4.854 4.340 0.000 0.000 0.328 34 R C -0.906 175.317 176.300 -0.128 0.000 1.067 34 R CA -0.139 55.850 56.100 -0.185 0.000 0.924 34 R CB 1.248 31.331 30.300 -0.362 0.000 1.013 34 R HN 0.376 nan 8.270 nan 0.000 0.454 35 V N 6.604 126.450 119.914 -0.113 0.000 2.247 35 V HA 0.081 4.201 4.120 0.000 0.000 0.262 35 V C -0.055 176.002 176.094 -0.062 0.000 1.096 35 V CA -0.557 61.705 62.300 -0.062 0.000 0.895 35 V CB 0.003 31.796 31.823 -0.050 0.000 1.141 35 V HN 0.955 nan 8.190 nan 0.000 0.478 36 D N 2.892 123.261 120.400 -0.051 0.000 2.376 36 D HA 0.282 4.922 4.640 0.000 0.000 0.268 36 D C 0.084 176.394 176.300 0.017 0.000 1.252 36 D CA -0.272 53.713 54.000 -0.025 0.000 1.041 36 D CB 0.680 41.494 40.800 0.024 0.000 1.109 36 D HN 0.283 nan 8.370 nan 0.000 0.552 37 T N -1.211 113.366 114.554 0.038 0.000 2.881 37 T HA 0.297 4.647 4.350 0.000 0.000 0.290 37 T C -0.464 174.263 174.700 0.045 0.000 1.000 37 T CA -0.737 61.384 62.100 0.035 0.000 0.978 37 T CB 1.153 70.037 68.868 0.027 0.000 0.997 37 T HN 0.384 nan 8.240 nan 0.000 0.443 38 K N 3.667 124.091 120.400 0.040 0.000 3.095 38 K HA 0.218 4.538 4.320 0.000 0.000 0.220 38 K C 1.696 178.313 176.600 0.028 0.000 1.216 38 K CA -0.143 56.167 56.287 0.038 0.000 1.167 38 K CB -0.312 32.212 32.500 0.040 0.000 1.199 38 K HN 0.553 nan 8.250 nan 0.000 0.458 39 V N -1.233 118.697 119.914 0.026 0.000 2.736 39 V HA -0.339 3.781 4.120 0.000 0.000 0.262 39 V C 1.786 177.890 176.094 0.018 0.000 1.114 39 V CA 1.373 63.686 62.300 0.021 0.000 1.133 39 V CB -0.861 30.975 31.823 0.021 0.000 0.703 39 V HN 0.479 nan 8.190 nan 0.000 0.495 40 R N 1.264 121.775 120.500 0.018 0.000 2.127 40 R HA -0.075 4.265 4.340 0.000 0.000 0.238 40 R C 0.782 177.090 176.300 0.012 0.000 1.134 40 R CA 1.185 57.293 56.100 0.014 0.000 0.975 40 R CB -0.512 29.796 30.300 0.013 0.000 0.865 40 R HN 0.709 nan 8.270 nan 0.000 0.447 41 E N 0.828 121.037 120.200 0.014 0.000 2.265 41 E HA 0.171 4.521 4.350 0.000 0.000 0.272 41 E C 0.915 177.521 176.600 0.011 0.000 1.067 41 E CA 0.079 56.486 56.400 0.013 0.000 0.900 41 E CB 0.602 30.311 29.700 0.016 0.000 1.017 41 E HN 0.295 nan 8.360 nan 0.000 0.431 42 G N 5.067 113.873 108.800 0.009 0.000 2.699 42 G HA2 -0.517 3.443 3.960 0.000 0.000 0.347 42 G HA3 -0.517 3.443 3.960 0.000 0.000 0.347 42 G C 0.866 175.771 174.900 0.008 0.000 1.225 42 G CA 1.217 46.321 45.100 0.007 0.000 0.973 42 G HN 0.764 nan 8.290 nan 0.000 0.551 43 N N 0.164 118.869 118.700 0.008 0.000 2.516 43 N HA -0.016 4.724 4.740 0.000 0.000 0.197 43 N C 1.237 176.753 175.510 0.010 0.000 1.064 43 N CA 0.486 53.541 53.050 0.008 0.000 0.866 43 N CB 0.413 38.904 38.487 0.007 0.000 1.255 43 N HN 0.639 nan 8.380 nan 0.000 0.447 44 R N 2.018 122.524 120.500 0.010 0.000 2.614 44 R HA -0.037 4.303 4.340 0.000 0.000 0.335 44 R C -0.942 175.366 176.300 0.013 0.000 0.859 44 R CA 0.665 56.771 56.100 0.011 0.000 1.123 44 R CB -0.121 30.185 30.300 0.011 0.000 0.887 44 R HN 0.083 nan 8.270 nan 0.000 0.407 45 T N 6.028 120.591 114.554 0.014 0.000 2.794 45 T HA 0.129 4.479 4.350 0.000 0.000 0.304 45 T C 0.378 175.088 174.700 0.018 0.000 0.973 45 T CA -0.394 61.716 62.100 0.016 0.000 0.972 45 T CB 0.476 69.353 68.868 0.015 0.000 0.952 45 T HN 0.549 nan 8.240 nan 0.000 0.509 46 R N 2.177 122.690 120.500 0.021 0.000 2.954 46 R HA 0.403 4.743 4.340 0.000 0.000 0.276 46 R C 0.003 176.318 176.300 0.025 0.000 1.218 46 R CA -0.074 56.041 56.100 0.024 0.000 1.149 46 R CB 0.290 30.607 30.300 0.029 0.000 1.112 46 R HN 0.470 nan 8.270 nan 0.000 0.577 47 S N 0.014 115.731 115.700 0.027 0.000 2.387 47 S HA 0.205 4.675 4.470 0.000 0.000 0.211 47 S C -1.510 173.109 174.600 0.032 0.000 1.055 47 S CA -0.594 57.621 58.200 0.025 0.000 1.133 47 S CB 0.413 63.623 63.200 0.016 0.000 1.235 47 S HN 0.571 nan 8.310 nan 0.000 0.425 48 Q N 1.558 121.386 119.800 0.046 0.000 2.212 48 Q HA 0.799 5.139 4.340 0.000 0.000 0.238 48 Q C -0.426 175.610 176.000 0.059 0.000 0.955 48 Q CA -0.498 55.343 55.803 0.064 0.000 0.906 48 Q CB 1.578 30.374 28.738 0.098 0.000 1.215 48 Q HN 0.693 nan 8.270 nan 0.000 0.478 49 A N 2.320 125.180 122.820 0.066 0.000 3.127 49 A HA 0.286 4.606 4.320 0.000 0.000 0.319 49 A C -1.245 176.381 177.584 0.069 0.000 1.104 49 A CA -0.503 51.559 52.037 0.042 0.000 0.802 49 A CB 0.037 19.032 19.000 -0.008 0.000 1.193 49 A HN 0.658 nan 8.150 nan 0.000 0.479 50 F N 1.811 121.755 119.950 -0.009 0.000 2.553 50 F HA 0.415 4.942 4.527 0.000 0.000 0.356 50 F C 0.738 176.524 175.800 -0.024 0.000 1.142 50 F CA 1.508 59.516 58.000 0.015 0.000 1.322 50 F CB 0.787 39.862 39.000 0.125 0.000 1.126 50 F HN 0.694 nan 8.300 nan 0.000 0.599 51 E N 3.106 123.073 120.200 -0.388 0.000 2.597 51 E HA 0.628 4.978 4.350 0.000 0.000 0.310 51 E C -0.920 175.516 176.600 -0.275 0.000 0.970 51 E CA -0.529 55.742 56.400 -0.214 0.000 0.819 51 E CB 1.057 30.665 29.700 -0.153 0.000 1.267 51 E HN 0.947 nan 8.360 nan 0.000 0.411 52 G N 0.688 109.407 108.800 -0.135 0.000 2.336 52 G HA2 0.343 4.303 3.960 0.000 0.000 0.300 52 G HA3 0.343 4.303 3.960 0.000 0.000 0.300 52 G C -0.669 174.217 174.900 -0.024 0.000 1.375 52 G CA -0.439 44.596 45.100 -0.109 0.000 0.885 52 G HN 0.919 nan 8.290 nan 0.000 0.599 53 V N -0.792 119.111 119.914 -0.018 0.000 2.988 53 V HA 0.028 4.148 4.120 0.000 0.000 0.272 53 V C 1.019 177.149 176.094 0.060 0.000 1.539 53 V CA 0.508 62.814 62.300 0.010 0.000 1.508 53 V CB 0.509 32.327 31.823 -0.008 0.000 0.887 53 V HN 0.813 nan 8.190 nan 0.000 0.522 54 V N 6.115 126.072 119.914 0.071 0.000 2.483 54 V HA 0.461 4.581 4.120 0.000 0.000 0.295 54 V C 0.522 176.670 176.094 0.089 0.000 1.035 54 V CA -0.083 62.303 62.300 0.143 0.000 0.896 54 V CB 1.600 33.543 31.823 0.199 0.000 0.986 54 V HN 0.815 nan 8.190 nan 0.000 0.447 55 I N 1.573 122.193 120.570 0.084 0.000 3.597 55 I HA 0.870 5.040 4.170 0.000 0.000 0.323 55 I C -0.022 176.060 176.117 -0.058 0.000 1.535 55 I CA -0.300 60.977 61.300 -0.038 0.000 1.028 55 I CB 0.648 38.591 38.000 -0.094 0.000 1.354 55 I HN 0.571 nan 8.210 nan 0.000 0.544 56 A N 2.071 124.939 122.820 0.080 0.000 2.606 56 A HA 0.559 4.879 4.320 0.000 0.000 0.303 56 A C -0.688 177.028 177.584 0.221 0.000 0.981 56 A CA -0.527 51.568 52.037 0.098 0.000 0.742 56 A CB 0.064 19.118 19.000 0.090 0.000 1.229 56 A HN 0.586 nan 8.150 nan 0.000 0.401 57 I N -1.264 119.417 120.570 0.185 0.000 3.817 57 I HA 0.341 4.511 4.170 0.000 0.000 0.325 57 I C 0.084 176.279 176.117 0.130 0.000 1.550 57 I CA -0.679 60.762 61.300 0.234 0.000 1.100 57 I CB 0.119 38.231 38.000 0.186 0.000 1.216 57 I HN 0.368 nan 8.210 nan 0.000 0.481 58 N N 3.786 122.554 118.700 0.113 0.000 2.036 58 N HA 0.259 4.999 4.740 0.000 0.000 0.288 58 N C 0.626 176.157 175.510 0.034 0.000 1.293 58 N CA 1.935 55.026 53.050 0.069 0.000 0.808 58 N CB 0.344 38.878 38.487 0.079 0.000 1.040 58 N HN 0.838 nan 8.380 nan 0.000 0.489 59 G N -0.034 108.763 108.800 -0.005 0.000 2.408 59 G HA2 0.314 4.274 3.960 0.000 0.000 0.682 59 G HA3 0.314 4.274 3.960 0.000 0.000 0.682 59 G C -1.383 173.460 174.900 -0.095 0.000 1.303 59 G CA -0.282 44.792 45.100 -0.044 0.000 0.966 59 G HN 1.400 nan 8.290 nan 0.000 0.560 60 S N -1.088 114.548 115.700 -0.106 0.000 2.579 60 S HA 0.857 5.327 4.470 0.000 0.000 0.290 60 S C 0.710 175.255 174.600 -0.091 0.000 1.123 60 S CA 0.775 58.903 58.200 -0.121 0.000 0.894 60 S CB 1.173 64.327 63.200 -0.077 0.000 1.095 60 S HN 3.300 nan 8.310 nan 0.000 0.450 61 G N 2.483 111.225 108.800 -0.098 0.000 2.698 61 G HA2 -0.155 3.805 3.960 0.000 0.000 0.233 61 G HA3 -0.155 3.805 3.960 0.000 0.000 0.233 61 G C 0.772 175.658 174.900 -0.024 0.000 1.352 61 G CA 0.065 45.138 45.100 -0.045 0.000 0.879 61 G HN 1.838 nan 8.290 nan 0.000 0.567 62 S N -0.146 115.568 115.700 0.024 0.000 2.453 62 S HA -0.267 4.203 4.470 0.000 0.000 0.250 62 S C 2.157 176.781 174.600 0.040 0.000 1.044 62 S CA 2.440 60.674 58.200 0.058 0.000 1.010 62 S CB -0.242 63.006 63.200 0.080 0.000 0.793 62 S HN 0.674 nan 8.310 nan 0.000 0.493 63 R N 0.469 120.974 120.500 0.009 0.000 2.312 63 R HA 0.230 4.570 4.340 0.000 0.000 0.205 63 R C 0.598 176.893 176.300 -0.009 0.000 0.904 63 R CA -0.096 56.008 56.100 0.007 0.000 1.052 63 R CB 0.171 30.471 30.300 0.001 0.000 1.014 63 R HN 0.181 nan 8.270 nan 0.000 0.503 64 K N 2.168 122.522 120.400 -0.077 0.000 2.485 64 K HA 0.007 4.327 4.320 0.000 0.000 0.277 64 K C -0.453 176.114 176.600 -0.056 0.000 0.990 64 K CA 0.375 56.540 56.287 -0.203 0.000 0.994 64 K CB 0.482 32.667 32.500 -0.524 0.000 0.906 64 K HN 0.113 nan 8.250 nan 0.000 0.488 65 S N 2.804 118.554 115.700 0.083 0.000 2.588 65 S HA 0.644 5.114 4.470 0.000 0.000 0.269 65 S C -1.025 173.956 174.600 0.636 0.000 1.157 65 S CA -1.156 57.319 58.200 0.459 0.000 0.824 65 S CB 0.697 64.035 63.200 0.232 0.000 1.126 65 S HN 0.556 nan 8.310 nan 0.000 0.464 66 F N -0.906 119.345 119.950 0.503 0.000 2.588 66 F HA 0.894 5.421 4.527 0.000 0.000 0.314 66 F C -0.655 175.317 175.800 0.286 0.000 1.069 66 F CA -0.752 57.500 58.000 0.421 0.000 0.931 66 F CB 1.813 41.147 39.000 0.557 0.000 1.260 66 F HN 0.549 nan 8.300 nan 0.000 0.465 67 T N 2.689 117.344 114.554 0.169 0.000 2.829 67 T HA 0.626 4.976 4.350 0.000 0.000 0.280 67 T C -0.869 173.910 174.700 0.132 0.000 0.999 67 T CA -0.641 61.479 62.100 0.033 0.000 0.983 67 T CB 1.659 70.571 68.868 0.074 0.000 0.968 67 T HN 0.791 nan 8.240 nan 0.000 0.446 68 V N 1.666 121.653 119.914 0.122 0.000 2.656 68 V HA 0.760 4.880 4.120 0.000 0.000 0.307 68 V C -0.471 175.780 176.094 0.261 0.000 1.051 68 V CA -1.351 61.085 62.300 0.227 0.000 0.893 68 V CB 1.793 33.828 31.823 0.352 0.000 0.999 68 V HN 0.812 nan 8.190 nan 0.000 0.426 69 R N 2.927 123.540 120.500 0.189 0.000 2.407 69 R HA 0.743 5.083 4.340 0.000 0.000 0.303 69 R C -0.601 175.773 176.300 0.122 0.000 0.981 69 R CA -0.533 55.665 56.100 0.163 0.000 0.905 69 R CB 1.404 31.748 30.300 0.073 0.000 1.099 69 R HN 1.001 nan 8.270 nan 0.000 0.459 70 K N 4.211 124.693 120.400 0.137 0.000 2.527 70 K HA 0.349 4.669 4.320 0.000 0.000 0.260 70 K C -1.441 175.152 176.600 -0.012 0.000 0.937 70 K CA -0.683 55.562 56.287 -0.069 0.000 0.826 70 K CB 1.476 33.660 32.500 -0.528 0.000 1.359 70 K HN 0.537 nan 8.250 nan 0.000 0.434 71 I N 2.798 123.321 120.570 -0.078 0.000 2.412 71 I HA 0.133 4.303 4.170 0.000 0.000 0.279 71 I C -0.453 175.612 176.117 -0.088 0.000 1.063 71 I CA -0.447 60.829 61.300 -0.041 0.000 1.193 71 I CB 1.615 39.596 38.000 -0.033 0.000 1.370 71 I HN 0.440 nan 8.210 nan 0.000 0.479 72 S N 6.368 122.030 115.700 -0.063 0.000 2.410 72 S HA 0.475 4.945 4.470 0.000 0.000 0.304 72 S C 0.015 174.611 174.600 -0.007 0.000 1.095 72 S CA -0.163 57.941 58.200 -0.160 0.000 1.089 72 S CB -0.149 62.978 63.200 -0.121 0.000 0.968 72 S HN 0.476 nan 8.310 nan 0.000 0.480 73 F N 2.904 122.853 119.950 -0.002 0.000 2.576 73 F HA -0.237 4.290 4.527 -0.000 0.000 0.316 73 F C 1.518 177.322 175.800 0.006 0.000 1.063 73 F CA 0.447 58.448 58.000 0.003 0.000 1.093 73 F CB -1.406 37.599 39.000 0.009 0.000 1.399 73 F HN 1.026 nan 8.300 nan 0.000 0.819 74 G N 1.011 109.909 108.800 0.162 0.000 2.219 74 G HA2 -0.325 3.635 3.960 0.000 0.000 0.271 74 G HA3 -0.325 3.635 3.960 0.000 0.000 0.271 74 G C -0.033 174.913 174.900 0.077 0.000 0.991 74 G CA 0.919 46.079 45.100 0.099 0.000 0.685 74 G HN 0.629 nan 8.290 nan 0.000 0.531 75 E N -0.308 119.942 120.200 0.083 0.000 2.278 75 E HA 0.483 4.833 4.350 0.000 0.000 0.272 75 E C 0.641 177.278 176.600 0.060 0.000 0.890 75 E CA -0.466 55.974 56.400 0.066 0.000 0.770 75 E CB 1.419 31.162 29.700 0.073 0.000 1.212 75 E HN 0.400 nan 8.360 nan 0.000 0.415 76 G N 1.234 110.063 108.800 0.049 0.000 2.464 76 G HA2 0.238 4.198 3.960 0.000 0.000 0.231 76 G HA3 0.238 4.198 3.960 0.000 0.000 0.231 76 G C -0.299 174.647 174.900 0.076 0.000 1.267 76 G CA 0.082 45.214 45.100 0.053 0.000 0.863 76 G HN 0.246 nan 8.290 nan 0.000 0.559 77 V N 2.030 122.014 119.914 0.116 0.000 2.851 77 V HA 0.427 4.547 4.120 0.000 0.000 0.307 77 V C -0.454 175.770 176.094 0.216 0.000 1.129 77 V CA -0.768 61.632 62.300 0.166 0.000 0.932 77 V CB 2.220 34.203 31.823 0.265 0.000 1.024 77 V HN 0.897 nan 8.190 nan 0.000 0.426 78 E N 3.266 123.507 120.200 0.068 0.000 2.248 78 E HA 0.627 4.977 4.350 0.000 0.000 0.267 78 E C -1.200 175.265 176.600 -0.226 0.000 0.877 78 E CA -0.984 55.420 56.400 0.007 0.000 0.759 78 E CB 2.475 32.179 29.700 0.006 0.000 1.182 78 E HN 0.338 nan 8.360 nan 0.000 0.418 79 R N 1.584 121.854 120.500 -0.383 0.000 2.670 79 R HA 0.473 4.813 4.340 0.000 0.000 0.289 79 R C -1.203 174.733 176.300 -0.607 0.000 0.965 79 R CA -0.887 54.806 56.100 -0.679 0.000 0.899 79 R CB 2.062 31.691 30.300 -1.119 0.000 1.173 79 R HN 0.289 nan 8.270 nan 0.000 0.456 80 V N 5.077 124.584 119.914 -0.678 0.000 2.311 80 V HA 0.389 4.509 4.120 0.000 0.000 0.275 80 V C -0.500 175.186 176.094 -0.680 0.000 1.022 80 V CA -0.413 61.586 62.300 -0.502 0.000 0.830 80 V CB 0.586 32.241 31.823 -0.280 0.000 1.012 80 V HN 0.492 nan 8.190 nan 0.000 0.452 81 F N 6.441 126.086 119.950 -0.509 0.000 2.415 81 F HA 0.468 4.995 4.527 0.000 0.000 0.348 81 F C -2.200 173.551 175.800 -0.083 0.000 1.119 81 F CA -2.495 55.225 58.000 -0.466 0.000 1.069 81 F CB 2.085 40.511 39.000 -0.957 0.000 1.124 81 F HN 0.309 nan 8.300 nan 0.000 0.472 82 P HA 0.117 nan 4.420 nan 0.000 0.284 82 P C 0.385 177.988 177.300 0.506 0.000 1.343 82 P CA -0.080 63.221 63.100 0.335 0.000 0.826 82 P CB 0.184 31.996 31.700 0.187 0.000 0.956 83 F N 3.041 123.194 119.950 0.339 0.000 2.063 83 F HA -0.295 4.232 4.527 0.000 0.000 0.297 83 F C 2.153 178.073 175.800 0.199 0.000 1.099 83 F CA 2.180 60.362 58.000 0.303 0.000 1.220 83 F CB -1.474 37.648 39.000 0.204 0.000 0.972 83 F HN 0.285 nan 8.300 nan 0.000 0.487 84 A N -0.973 122.067 122.820 0.366 0.000 2.310 84 A HA 0.168 4.488 4.320 0.000 0.000 0.230 84 A C 1.066 178.757 177.584 0.177 0.000 1.294 84 A CA 0.375 52.550 52.037 0.230 0.000 0.898 84 A CB -0.787 18.328 19.000 0.192 0.000 0.917 84 A HN 0.142 nan 8.150 nan 0.000 0.491 85 S N 0.809 116.627 115.700 0.196 0.000 2.430 85 S HA 0.296 4.766 4.470 0.000 0.000 0.282 85 S C -1.292 173.380 174.600 0.120 0.000 1.186 85 S CA -1.269 57.022 58.200 0.151 0.000 1.060 85 S CB 0.478 63.792 63.200 0.189 0.000 0.966 85 S HN 0.231 nan 8.310 nan 0.000 0.501 86 P HA -0.166 nan 4.420 nan 0.000 0.218 86 P C 1.118 178.457 177.300 0.065 0.000 1.150 86 P CA 1.174 64.315 63.100 0.068 0.000 0.841 86 P CB 0.071 31.801 31.700 0.050 0.000 0.784 87 L N -1.840 119.430 121.223 0.078 0.000 2.549 87 L HA -0.022 4.318 4.340 0.000 0.000 0.229 87 L C 0.424 177.339 176.870 0.075 0.000 1.158 87 L CA 0.449 55.335 54.840 0.077 0.000 0.842 87 L CB -0.327 41.790 42.059 0.096 0.000 0.952 87 L HN -0.134 nan 8.230 nan 0.000 0.452 88 V N -0.850 119.107 119.914 0.073 0.000 2.427 88 V HA 0.167 4.287 4.120 0.000 0.000 0.286 88 V C 0.460 176.557 176.094 0.006 0.000 1.034 88 V CA -0.540 61.771 62.300 0.018 0.000 0.893 88 V CB 1.637 33.463 31.823 0.005 0.000 0.982 88 V HN 0.091 nan 8.190 nan 0.000 0.452 89 N N 1.778 120.466 118.700 -0.020 0.000 2.255 89 N HA 0.078 4.818 4.740 0.000 0.000 0.192 89 N C 0.387 175.879 175.510 -0.031 0.000 1.049 89 N CA 0.632 53.674 53.050 -0.015 0.000 0.886 89 N CB 0.274 38.752 38.487 -0.015 0.000 1.064 89 N HN 0.874 nan 8.380 nan 0.000 0.457 90 Q N 0.029 119.794 119.800 -0.057 0.000 2.416 90 Q HA 0.480 4.820 4.340 0.000 0.000 0.281 90 Q C -1.517 174.413 176.000 -0.118 0.000 1.067 90 Q CA -0.758 55.001 55.803 -0.074 0.000 0.809 90 Q CB 1.964 30.670 28.738 -0.054 0.000 1.418 90 Q HN -0.052 nan 8.270 nan 0.000 0.411 91 V N 1.162 120.985 119.914 -0.152 0.000 2.881 91 V HA 0.802 4.922 4.120 0.000 0.000 0.316 91 V C -0.174 175.812 176.094 -0.181 0.000 1.070 91 V CA -0.175 61.989 62.300 -0.227 0.000 0.976 91 V CB 1.769 33.360 31.823 -0.387 0.000 1.038 91 V HN 1.009 nan 8.190 nan 0.000 0.446 92 T N 2.179 116.612 114.554 -0.201 0.000 2.982 92 T HA 0.563 4.913 4.350 0.000 0.000 0.321 92 T C -0.535 174.075 174.700 -0.150 0.000 1.229 92 T CA -0.610 61.409 62.100 -0.135 0.000 1.044 92 T CB 1.089 69.900 68.868 -0.095 0.000 1.184 92 T HN 0.273 nan 8.240 nan 0.000 0.477 93 I N 2.864 123.381 120.570 -0.089 0.000 3.233 93 I HA 0.411 4.581 4.170 0.000 0.000 0.231 93 I C 1.498 177.573 176.117 -0.069 0.000 1.255 93 I CA -0.397 60.857 61.300 -0.076 0.000 0.809 93 I CB 0.183 38.180 38.000 -0.006 0.000 1.688 93 I HN 0.667 nan 8.210 nan 0.000 0.910 94 V N -0.847 119.038 119.914 -0.048 0.000 3.415 94 V HA 0.033 4.153 4.120 0.000 0.000 0.255 94 V C -1.161 174.916 176.094 -0.029 0.000 1.799 94 V CA 0.306 62.579 62.300 -0.044 0.000 1.041 94 V CB 0.581 32.368 31.823 -0.060 0.000 0.945 94 V HN 0.990 nan 8.190 nan 0.000 0.347 95 E N 0.245 120.434 120.200 -0.019 0.000 3.064 95 E HA 0.241 4.591 4.350 0.000 0.000 0.362 95 E C -0.584 176.020 176.600 0.006 0.000 1.042 95 E CA -0.611 55.785 56.400 -0.008 0.000 0.686 95 E CB 0.110 29.803 29.700 -0.012 0.000 1.368 95 E HN 0.250 nan 8.360 nan 0.000 0.437 96 R N 1.713 122.222 120.500 0.016 0.000 2.619 96 R HA 0.274 4.614 4.340 0.000 0.000 0.268 96 R C 0.512 176.829 176.300 0.028 0.000 0.990 96 R CA 1.154 57.272 56.100 0.031 0.000 1.092 96 R CB 0.474 30.790 30.300 0.028 0.000 0.935 96 R HN 0.583 nan 8.270 nan 0.000 0.415 97 G N 1.208 110.031 108.800 0.039 0.000 2.432 97 G HA2 0.372 4.332 3.960 0.000 0.000 0.331 97 G HA3 0.372 4.332 3.960 0.000 0.000 0.331 97 G C -1.108 173.816 174.900 0.040 0.000 1.170 97 G CA -0.552 44.570 45.100 0.037 0.000 0.943 97 G HN 0.289 nan 8.290 nan 0.000 0.483 98 K N 1.053 121.477 120.400 0.039 0.000 2.404 98 K HA 0.567 4.887 4.320 0.000 0.000 0.257 98 K C -0.686 175.945 176.600 0.051 0.000 1.026 98 K CA -0.616 55.694 56.287 0.038 0.000 0.951 98 K CB 0.867 33.384 32.500 0.029 0.000 1.203 98 K HN 0.460 nan 8.250 nan 0.000 0.446 99 V N 4.236 124.185 119.914 0.059 0.000 3.271 99 V HA 0.638 4.758 4.120 0.000 0.000 0.305 99 V C -0.854 175.278 176.094 0.063 0.000 1.303 99 V CA -0.650 61.700 62.300 0.083 0.000 1.038 99 V CB 1.952 33.846 31.823 0.119 0.000 1.197 99 V HN 0.816 nan 8.190 nan 0.000 0.478 100 R N 1.210 121.755 120.500 0.074 0.000 2.617 100 R HA 0.417 4.757 4.340 0.000 0.000 0.432 100 R C -0.733 175.595 176.300 0.047 0.000 1.018 100 R CA -0.350 55.775 56.100 0.042 0.000 1.077 100 R CB 0.534 30.842 30.300 0.012 0.000 1.394 100 R HN 0.771 nan 8.270 nan 0.000 0.608 101 R N -2.274 118.266 120.500 0.068 0.000 2.833 101 R HA 0.309 4.649 4.340 0.000 0.000 0.259 101 R C -0.800 175.528 176.300 0.047 0.000 1.047 101 R CA -0.590 55.545 56.100 0.059 0.000 0.916 101 R CB 0.366 30.711 30.300 0.074 0.000 1.259 101 R HN -0.011 nan 8.270 nan 0.000 0.482 102 A N 1.156 123.991 122.820 0.026 0.000 2.236 102 A HA 0.073 4.393 4.320 0.000 0.000 0.214 102 A C 0.533 178.087 177.584 -0.049 0.000 1.287 102 A CA 0.777 52.819 52.037 0.007 0.000 0.909 102 A CB -0.320 18.691 19.000 0.017 0.000 0.839 102 A HN 0.608 nan 8.150 nan 0.000 0.486 103 K N -2.031 118.307 120.400 -0.104 0.000 2.572 103 K HA 0.604 4.924 4.320 0.000 0.000 0.234 103 K C 0.703 177.020 176.600 -0.471 0.000 1.374 103 K CA 0.852 56.919 56.287 -0.368 0.000 0.771 103 K CB 0.069 32.330 32.500 -0.399 0.000 1.738 103 K HN 0.238 nan 8.250 nan 0.000 0.388 104 L N -1.715 119.326 121.223 -0.302 0.000 2.462 104 L HA -0.302 4.038 4.340 0.000 0.000 0.463 104 L C 1.118 177.675 176.870 -0.522 0.000 0.716 104 L CA 0.765 55.297 54.840 -0.514 0.000 2.997 104 L CB -1.409 40.360 42.059 -0.483 0.000 0.811 104 L HN 0.117 nan 8.230 nan 0.000 0.710 105 Y N 0.423 120.657 120.300 -0.111 0.000 2.248 105 Y HA -0.393 4.157 4.550 0.000 0.000 0.274 105 Y C 2.546 178.414 175.900 -0.053 0.000 1.277 105 Y CA 2.508 60.573 58.100 -0.058 0.000 1.140 105 Y CB -1.631 36.839 38.460 0.016 0.000 0.934 105 Y HN 0.710 nan 8.280 nan 0.000 0.529 106 Y N -1.082 119.310 120.300 0.154 0.000 2.405 106 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 106 Y C 1.458 177.403 175.900 0.074 0.000 1.182 106 Y CA 1.096 59.253 58.100 0.096 0.000 1.312 106 Y CB -1.394 37.101 38.460 0.059 0.000 0.971 106 Y HN 0.221 nan 8.280 nan 0.000 0.560 107 L N 0.342 121.384 121.223 -0.302 0.000 2.592 107 L HA 0.151 4.491 4.340 0.000 0.000 0.227 107 L C 1.570 178.420 176.870 -0.033 0.000 1.127 107 L CA 0.135 54.857 54.840 -0.196 0.000 0.884 107 L CB -0.264 41.570 42.059 -0.375 0.000 1.065 107 L HN 0.100 nan 8.230 nan 0.000 0.457 108 R N 0.962 121.475 120.500 0.022 0.000 2.526 108 R HA 0.080 4.420 4.340 0.000 0.000 0.223 108 R C -0.319 176.010 176.300 0.047 0.000 1.250 108 R CA 0.361 56.488 56.100 0.045 0.000 1.227 108 R CB -0.167 30.174 30.300 0.067 0.000 1.109 108 R HN 0.481 nan 8.270 nan 0.000 0.499 109 E N 0.000 120.232 120.200 0.053 0.000 2.725 109 E HA 0.000 4.350 4.350 0.000 0.000 0.291 109 E CA 0.000 56.432 56.400 0.054 0.000 0.976 109 E CB 0.000 29.735 29.700 0.059 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440