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 1mvu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScKSSQSLL NSGNQKNYLT WYQQKPGQPP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcQNDYSY DATA SEQUENCE PLTFGAGTKL EP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.044 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.825 40.800 0.041 0.000 0.688 2 I N 3.047 123.645 120.570 0.046 0.000 2.352 2 I HA 0.318 4.488 4.170 0.000 0.000 0.290 2 I C 0.040 176.181 176.117 0.040 0.000 1.036 2 I CA -0.889 60.438 61.300 0.045 0.000 1.336 2 I CB 1.382 39.413 38.000 0.050 0.000 1.407 2 I HN 0.201 nan 8.210 nan 0.000 0.497 3 V N 7.608 127.548 119.914 0.044 0.000 2.432 3 V HA 0.304 4.424 4.120 0.000 0.000 0.275 3 V C 0.364 176.489 176.094 0.053 0.000 1.043 3 V CA -0.478 61.852 62.300 0.050 0.000 0.925 3 V CB 1.339 33.191 31.823 0.049 0.000 0.985 3 V HN 0.567 nan 8.190 nan 0.000 0.466 4 M N 3.978 123.614 119.600 0.059 0.000 2.149 4 M HA 0.388 4.868 4.480 0.000 0.000 0.342 4 M C -0.164 176.187 176.300 0.084 0.000 1.068 4 M CA -0.161 55.175 55.300 0.061 0.000 0.991 4 M CB 1.052 33.677 32.600 0.041 0.000 1.596 4 M HN 0.517 nan 8.290 nan 0.000 0.439 5 T N 4.058 118.663 114.554 0.086 0.000 2.788 5 T HA 0.461 4.811 4.350 0.000 0.000 0.296 5 T C 0.041 174.808 174.700 0.112 0.000 1.009 5 T CA -0.556 61.600 62.100 0.094 0.000 0.949 5 T CB 1.127 70.042 68.868 0.078 0.000 0.946 5 T HN 0.491 nan 8.240 nan 0.000 0.453 6 Q N 1.947 121.824 119.800 0.128 0.000 2.274 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.260 6 Q C -0.441 175.640 176.000 0.134 0.000 0.974 6 Q CA -0.839 55.058 55.803 0.157 0.000 0.876 6 Q CB 1.810 30.662 28.738 0.189 0.000 1.297 6 Q HN 0.792 nan 8.270 nan 0.000 0.446 7 S N 0.875 116.658 115.700 0.140 0.000 2.541 7 S HA 0.666 5.136 4.470 0.000 0.000 0.271 7 S C -2.860 171.800 174.600 0.100 0.000 1.133 7 S CA -1.408 56.854 58.200 0.103 0.000 0.876 7 S CB 2.051 65.300 63.200 0.082 0.000 1.105 7 S HN 0.344 nan 8.310 nan 0.000 0.470 8 P HA 0.253 nan 4.420 nan 0.000 0.276 8 P C 0.995 178.335 177.300 0.067 0.000 1.252 8 P CA -0.487 62.649 63.100 0.059 0.000 0.802 8 P CB 0.998 32.722 31.700 0.041 0.000 1.035 9 S N 0.090 115.825 115.700 0.059 0.000 2.402 9 S HA -0.030 4.440 4.470 0.000 0.000 0.229 9 S C 0.940 175.570 174.600 0.050 0.000 1.021 9 S CA 0.934 59.168 58.200 0.058 0.000 0.974 9 S CB -0.801 62.430 63.200 0.051 0.000 0.800 9 S HN 0.767 nan 8.310 nan 0.000 0.484 10 S N -0.295 115.431 115.700 0.044 0.000 2.607 10 S HA 0.767 5.237 4.470 0.000 0.000 0.273 10 S C -1.544 173.076 174.600 0.034 0.000 1.148 10 S CA -0.942 57.282 58.200 0.040 0.000 0.833 10 S CB 1.764 64.984 63.200 0.034 0.000 1.130 10 S HN 0.466 nan 8.310 nan 0.000 0.470 11 L N 1.134 122.376 121.223 0.032 0.000 2.543 11 L HA 0.609 4.949 4.340 0.000 0.000 0.265 11 L C -0.807 176.074 176.870 0.019 0.000 0.945 11 L CA 0.116 54.968 54.840 0.020 0.000 0.869 11 L CB 2.178 44.243 42.059 0.009 0.000 1.294 11 L HN 0.944 nan 8.230 nan 0.000 0.405 12 T N 4.409 118.971 114.554 0.013 0.000 2.729 12 T HA 0.586 4.936 4.350 0.000 0.000 0.296 12 T C -0.103 174.599 174.700 0.004 0.000 0.928 12 T CA -0.169 61.938 62.100 0.012 0.000 1.045 12 T CB 0.561 69.435 68.868 0.010 0.000 0.902 12 T HN 0.543 nan 8.240 nan 0.000 0.500 13 V N 1.575 121.493 119.914 0.006 0.000 2.919 13 V HA 0.981 5.101 4.120 0.000 0.000 0.316 13 V C 0.040 176.132 176.094 -0.003 0.000 1.077 13 V CA -1.007 61.291 62.300 -0.004 0.000 0.977 13 V CB 1.873 33.691 31.823 -0.008 0.000 1.039 13 V HN 0.883 nan 8.190 nan 0.000 0.441 14 T N -0.151 114.395 114.554 -0.012 0.000 2.924 14 T HA 0.846 5.196 4.350 0.000 0.000 0.291 14 T C 0.097 174.786 174.700 -0.018 0.000 1.045 14 T CA -0.217 61.877 62.100 -0.011 0.000 1.015 14 T CB 1.509 70.370 68.868 -0.013 0.000 1.103 14 T HN 1.887 nan 8.240 nan 0.000 0.496 15 A N 0.413 123.224 122.820 -0.014 0.000 2.511 15 A HA 0.539 4.859 4.320 0.000 0.000 0.242 15 A C 1.670 179.236 177.584 -0.030 0.000 1.069 15 A CA 0.407 52.432 52.037 -0.020 0.000 0.763 15 A CB -1.321 17.672 19.000 -0.012 0.000 1.001 15 A HN 2.431 nan 8.150 nan 0.000 0.498 16 G N 0.860 109.634 108.800 -0.043 0.000 2.179 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 16 G C 0.264 175.129 174.900 -0.058 0.000 0.977 16 G CA 0.613 45.683 45.100 -0.050 0.000 0.641 16 G HN 1.153 nan 8.290 nan 0.000 0.533 17 E N 0.714 120.880 120.200 -0.057 0.000 2.366 17 E HA 0.426 4.776 4.350 0.000 0.000 0.266 17 E C 0.302 176.852 176.600 -0.084 0.000 1.051 17 E CA -0.519 55.845 56.400 -0.060 0.000 0.884 17 E CB 0.383 30.053 29.700 -0.050 0.000 1.006 17 E HN 0.303 nan 8.360 nan 0.000 0.417 18 K N 3.597 123.949 120.400 -0.081 0.000 2.183 18 K HA 0.311 4.631 4.320 0.000 0.000 0.274 18 K C -0.957 175.584 176.600 -0.098 0.000 1.009 18 K CA -0.661 55.566 56.287 -0.100 0.000 0.888 18 K CB 1.003 33.452 32.500 -0.085 0.000 1.078 18 K HN 0.377 nan 8.250 nan 0.000 0.459 19 V N 0.058 119.895 119.914 -0.128 0.000 3.007 19 V HA 0.673 4.793 4.120 0.000 0.000 0.311 19 V C -0.695 175.315 176.094 -0.141 0.000 1.120 19 V CA -0.750 61.478 62.300 -0.120 0.000 0.980 19 V CB 1.496 33.243 31.823 -0.127 0.000 1.033 19 V HN 0.901 nan 8.190 nan 0.000 0.429 20 T N 1.246 115.735 114.554 -0.108 0.000 2.876 20 T HA 0.841 5.191 4.350 0.000 0.000 0.289 20 T C -0.735 173.919 174.700 -0.077 0.000 1.014 20 T CA -0.693 61.344 62.100 -0.105 0.000 0.986 20 T CB 1.765 70.594 68.868 -0.064 0.000 1.021 20 T HN 0.829 nan 8.240 nan 0.000 0.458 21 M N 2.060 121.609 119.600 -0.084 0.000 2.464 21 M HA 0.571 5.051 4.480 0.000 0.000 0.308 21 M C -0.629 175.754 176.300 0.139 0.000 1.127 21 M CA -0.705 54.603 55.300 0.013 0.000 0.913 21 M CB 2.834 35.423 32.600 -0.017 0.000 1.689 21 M HN 0.639 nan 8.290 nan 0.000 0.445 22 S N 0.886 116.711 115.700 0.208 0.000 2.549 22 S HA 0.679 5.150 4.470 0.000 0.000 0.297 22 S C -1.315 173.492 174.600 0.346 0.000 1.115 22 S CA -0.779 57.581 58.200 0.267 0.000 1.059 22 S CB 1.823 65.116 63.200 0.154 0.000 1.046 22 S HN 0.845 nan 8.310 nan 0.000 0.506 23 c N 3.677 122.496 118.600 0.366 0.000 2.505 23 c HA 0.668 5.238 4.570 0.000 0.000 0.342 23 c C -0.830 173.411 174.090 0.252 0.000 1.121 23 c CA -0.698 55.783 56.329 0.253 0.000 1.306 23 c CB -0.140 42.412 42.510 0.071 0.000 1.897 23 c HN 0.996 nan 8.230 nan 0.000 0.446 24 K N 4.203 124.706 120.400 0.170 0.000 2.292 24 K HA 0.701 5.021 4.320 0.000 0.000 0.257 24 K C -0.100 176.577 176.600 0.128 0.000 0.940 24 K CA -0.040 56.332 56.287 0.141 0.000 0.811 24 K CB 1.600 34.148 32.500 0.082 0.000 1.120 24 K HN 0.866 nan 8.250 nan 0.000 0.428 25 S N 1.324 117.112 115.700 0.146 0.000 2.565 25 S HA 0.131 4.601 4.470 0.000 0.000 0.290 25 S C 0.895 175.535 174.600 0.066 0.000 1.150 25 S CA -0.519 57.746 58.200 0.109 0.000 1.058 25 S CB 1.615 64.902 63.200 0.145 0.000 1.032 25 S HN 0.675 nan 8.310 nan 0.000 0.510 26 S N 1.066 116.797 115.700 0.051 0.000 2.522 26 S HA 0.084 4.554 4.470 0.000 0.000 0.227 26 S C 0.393 175.009 174.600 0.026 0.000 0.986 26 S CA 0.023 58.244 58.200 0.036 0.000 0.929 26 S CB -0.512 62.709 63.200 0.036 0.000 0.769 26 S HN 0.810 nan 8.310 nan 0.000 0.529 27 Q N 0.565 120.381 119.800 0.027 0.000 2.416 27 Q HA 0.486 4.826 4.340 0.000 0.000 0.281 27 Q C -1.178 174.810 176.000 -0.020 0.000 1.067 27 Q CA -0.567 55.239 55.803 0.005 0.000 0.809 27 Q CB 2.112 30.862 28.738 0.020 0.000 1.418 27 Q HN 0.214 nan 8.270 nan 0.000 0.411 28 S N 0.927 116.586 115.700 -0.068 0.000 2.560 28 S HA 0.135 4.605 4.470 0.000 0.000 0.284 28 S C 0.521 174.961 174.600 -0.267 0.000 1.327 28 S CA -0.047 58.086 58.200 -0.111 0.000 1.055 28 S CB 0.203 63.324 63.200 -0.132 0.000 0.868 28 S HN 0.557 nan 8.310 nan 0.000 0.506 29 L N 3.941 125.071 121.223 -0.154 0.000 2.728 29 L HA 0.348 4.688 4.340 0.000 0.000 0.238 29 L C 0.071 176.788 176.870 -0.254 0.000 1.143 29 L CA -0.292 54.386 54.840 -0.270 0.000 0.937 29 L CB 0.029 42.106 42.059 0.030 0.000 1.225 29 L HN 0.484 nan 8.230 nan 0.000 0.507 30 L N 1.382 122.471 121.223 -0.224 0.000 2.315 30 L HA 0.228 4.568 4.340 0.000 0.000 0.283 30 L C 0.331 177.116 176.870 -0.141 0.000 1.089 30 L CA 0.306 55.090 54.840 -0.092 0.000 0.833 30 L CB 0.400 42.426 42.059 -0.055 0.000 1.170 30 L HN 0.026 nan 8.230 nan 0.000 0.442 31 N N 2.339 121.080 118.700 0.068 0.000 2.402 31 N HA -0.008 4.732 4.740 0.000 0.000 0.252 31 N C 0.997 176.549 175.510 0.070 0.000 1.118 31 N CA 0.623 53.770 53.050 0.161 0.000 0.945 31 N CB 1.133 39.767 38.487 0.245 0.000 1.147 31 N HN 0.833 nan 8.380 nan 0.000 0.495 32 S N 2.038 117.764 115.700 0.044 0.000 2.442 32 S HA -0.095 4.375 4.470 0.000 0.000 0.236 32 S C 1.818 176.431 174.600 0.022 0.000 1.007 32 S CA 1.018 59.229 58.200 0.017 0.000 0.965 32 S CB -0.280 62.928 63.200 0.013 0.000 0.773 32 S HN 0.562 nan 8.310 nan 0.000 0.504 33 G N 2.635 111.459 108.800 0.040 0.000 2.448 33 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 33 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 33 G C 1.141 176.060 174.900 0.033 0.000 1.135 33 G CA 0.646 45.768 45.100 0.036 0.000 0.784 33 G HN 0.854 nan 8.290 nan 0.000 0.543 34 N N -1.796 116.924 118.700 0.032 0.000 2.143 34 N HA 0.042 4.782 4.740 0.000 0.000 0.229 34 N C 0.081 175.538 175.510 -0.087 0.000 1.294 34 N CA -0.208 52.837 53.050 -0.008 0.000 0.883 34 N CB 0.379 38.884 38.487 0.030 0.000 1.148 34 N HN -0.089 nan 8.380 nan 0.000 0.511 35 Q N 0.611 120.375 119.800 -0.059 0.000 2.457 35 Q HA -0.134 4.206 4.340 0.000 0.000 0.283 35 Q C -0.924 174.966 176.000 -0.183 0.000 1.234 35 Q CA 1.254 57.003 55.803 -0.090 0.000 0.877 35 Q CB -0.886 27.805 28.738 -0.077 0.000 1.250 35 Q HN 0.524 nan 8.270 nan 0.000 0.481 36 K N 0.575 120.825 120.400 -0.249 0.000 2.270 36 K HA 0.421 4.742 4.320 0.000 0.000 0.255 36 K C -0.142 176.326 176.600 -0.221 0.000 0.936 36 K CA -0.838 55.122 56.287 -0.545 0.000 0.809 36 K CB 1.076 32.672 32.500 -1.506 0.000 1.131 36 K HN 0.083 nan 8.250 nan 0.000 0.427 37 N N 1.544 120.146 118.700 -0.163 0.000 2.422 37 N HA 0.126 4.866 4.740 0.000 0.000 0.264 37 N C -0.879 174.692 175.510 0.103 0.000 1.063 37 N CA -0.262 52.842 53.050 0.090 0.000 0.959 37 N CB 0.329 38.959 38.487 0.238 0.000 1.087 37 N HN 0.293 nan 8.380 nan 0.000 0.483 38 Y N 2.617 122.980 120.300 0.104 0.000 2.724 38 Y HA 0.188 4.738 4.550 0.000 0.000 0.354 38 Y C -0.163 175.719 175.900 -0.031 0.000 1.270 38 Y CA -0.249 57.974 58.100 0.204 0.000 1.902 38 Y CB -0.017 38.609 38.460 0.276 0.000 1.981 38 Y HN 0.358 nan 8.280 nan 0.000 0.428 39 L N 2.032 123.184 121.223 -0.119 0.000 2.349 39 L HA 0.580 4.920 4.340 0.000 0.000 0.278 39 L C -0.693 176.001 176.870 -0.293 0.000 0.996 39 L CA -0.088 54.496 54.840 -0.426 0.000 0.825 39 L CB 1.699 43.089 42.059 -1.115 0.000 1.243 39 L HN 0.187 nan 8.230 nan 0.000 0.412 40 T N 3.572 117.938 114.554 -0.314 0.000 2.856 40 T HA 0.481 4.831 4.350 0.000 0.000 0.283 40 T C -1.124 173.343 174.700 -0.387 0.000 1.008 40 T CA -0.159 61.776 62.100 -0.275 0.000 0.997 40 T CB 1.174 69.875 68.868 -0.277 0.000 0.992 40 T HN 0.525 nan 8.240 nan 0.000 0.454 41 W N 1.833 122.979 121.300 -0.256 0.000 2.573 41 W HA 0.645 5.305 4.660 0.000 0.000 0.326 41 W C -0.944 175.415 176.519 -0.266 0.000 1.049 41 W CA -0.686 56.593 57.345 -0.109 0.000 1.220 41 W CB 1.083 30.547 29.460 0.006 0.000 1.373 41 W HN 0.608 nan 8.180 nan 0.000 0.507 42 Y N 0.867 121.427 120.300 0.433 0.000 2.570 42 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 42 Y C -0.180 175.831 175.900 0.185 0.000 1.014 42 Y CA -1.397 56.862 58.100 0.266 0.000 1.063 42 Y CB 2.122 40.731 38.460 0.249 0.000 1.272 42 Y HN 0.276 nan 8.280 nan 0.000 0.477 43 Q N 2.321 122.216 119.800 0.157 0.000 2.330 43 Q HA 0.368 4.708 4.340 0.000 0.000 0.269 43 Q C -1.675 174.265 176.000 -0.101 0.000 1.022 43 Q CA -0.841 54.820 55.803 -0.237 0.000 0.796 43 Q CB 2.002 30.543 28.738 -0.328 0.000 1.271 43 Q HN 0.810 nan 8.270 nan 0.000 0.450 44 Q N 3.997 123.714 119.800 -0.139 0.000 2.309 44 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 44 Q C -1.400 174.560 176.000 -0.066 0.000 1.023 44 Q CA -0.532 55.254 55.803 -0.028 0.000 0.758 44 Q CB 1.462 30.268 28.738 0.113 0.000 1.247 44 Q HN 0.520 nan 8.270 nan 0.000 0.455 45 K N 3.601 123.973 120.400 -0.047 0.000 2.106 45 K HA 0.478 4.798 4.320 0.000 0.000 0.246 45 K C -2.488 174.105 176.600 -0.012 0.000 0.987 45 K CA -1.990 54.279 56.287 -0.031 0.000 0.904 45 K CB 0.775 33.264 32.500 -0.019 0.000 1.071 45 K HN 0.441 nan 8.250 nan 0.000 0.453 46 P HA -0.078 nan 4.420 nan 0.000 0.262 46 P C 0.409 177.707 177.300 -0.004 0.000 1.182 46 P CA 0.981 64.081 63.100 -0.000 0.000 0.761 46 P CB 0.266 31.968 31.700 0.004 0.000 0.795 47 G N 1.684 110.480 108.800 -0.007 0.000 2.166 47 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 47 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 47 G C 0.006 174.897 174.900 -0.015 0.000 0.986 47 G CA -0.032 45.062 45.100 -0.011 0.000 0.683 47 G HN 0.590 nan 8.290 nan 0.000 0.527 48 Q N -0.107 119.683 119.800 -0.017 0.000 2.399 48 Q HA 0.580 4.920 4.340 0.000 0.000 0.276 48 Q C -2.386 173.595 176.000 -0.032 0.000 1.098 48 Q CA -1.985 53.806 55.803 -0.021 0.000 0.827 48 Q CB 2.865 31.594 28.738 -0.014 0.000 1.386 48 Q HN 0.251 nan 8.270 nan 0.000 0.443 49 P HA 0.286 nan 4.420 nan 0.000 0.278 49 P C -2.644 174.624 177.300 -0.053 0.000 1.266 49 P CA -1.595 61.466 63.100 -0.064 0.000 0.807 49 P CB -0.079 31.585 31.700 -0.060 0.000 1.094 50 P HA 0.169 nan 4.420 nan 0.000 0.269 50 P C -0.324 177.012 177.300 0.059 0.000 1.209 50 P CA 0.330 63.401 63.100 -0.049 0.000 0.776 50 P CB 0.335 31.860 31.700 -0.293 0.000 0.876 51 K N 3.125 123.618 120.400 0.156 0.000 2.323 51 K HA 0.356 4.676 4.320 0.000 0.000 0.259 51 K C -0.803 175.952 176.600 0.257 0.000 0.947 51 K CA -0.998 55.382 56.287 0.154 0.000 0.819 51 K CB 0.768 33.297 32.500 0.049 0.000 1.109 51 K HN 0.259 nan 8.250 nan 0.000 0.429 52 L N 5.671 127.040 121.223 0.243 0.000 2.499 52 L HA 0.067 4.407 4.340 0.000 0.000 0.273 52 L C -0.104 176.766 176.870 0.001 0.000 1.195 52 L CA 0.711 55.605 54.840 0.090 0.000 0.882 52 L CB 0.330 42.430 42.059 0.068 0.000 1.133 52 L HN 0.894 nan 8.230 nan 0.000 0.483 53 L N 4.933 126.125 121.223 -0.052 0.000 2.541 53 L HA 0.389 4.729 4.340 0.000 0.000 0.187 53 L C 0.139 177.001 176.870 -0.013 0.000 1.098 53 L CA 0.019 54.818 54.840 -0.069 0.000 0.846 53 L CB 0.188 42.181 42.059 -0.109 0.000 1.151 53 L HN 0.479 nan 8.230 nan 0.000 0.492 54 I N -0.893 119.699 120.570 0.036 0.000 2.686 54 I HA 0.279 4.449 4.170 0.000 0.000 0.295 54 I C -1.394 174.770 176.117 0.079 0.000 1.114 54 I CA -0.863 60.464 61.300 0.046 0.000 1.038 54 I CB 2.494 40.553 38.000 0.098 0.000 1.238 54 I HN -0.009 nan 8.210 nan 0.000 0.420 55 Y N 1.598 121.884 120.300 -0.024 0.000 2.605 55 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 55 Y C -0.801 175.142 175.900 0.071 0.000 1.036 55 Y CA -1.669 56.382 58.100 -0.082 0.000 1.065 55 Y CB 0.646 38.966 38.460 -0.234 0.000 1.288 55 Y HN 0.596 nan 8.280 nan 0.000 0.481 56 W N 1.609 122.893 121.300 -0.027 0.000 5.538 56 W HA -0.237 4.423 4.660 0.000 0.000 0.377 56 W C 1.183 177.643 176.519 -0.098 0.000 1.406 56 W CA 2.534 59.801 57.345 -0.129 0.000 0.940 56 W CB -1.777 27.614 29.460 -0.114 0.000 2.536 56 W HN 1.615 nan 8.180 nan 0.000 1.504 57 A N -2.292 120.597 122.820 0.116 0.000 2.617 57 A HA -0.413 3.907 4.320 0.000 0.000 0.236 57 A C 1.712 179.415 177.584 0.198 0.000 0.514 57 A CA 3.930 56.063 52.037 0.161 0.000 1.126 57 A CB -1.934 17.221 19.000 0.258 0.000 1.393 57 A HN 1.575 nan 8.150 nan 0.000 0.693 58 S N -2.640 113.119 115.700 0.098 0.000 2.787 58 S HA 0.414 4.884 4.470 0.000 0.000 0.255 58 S C 0.259 174.828 174.600 -0.052 0.000 1.051 58 S CA 0.908 59.136 58.200 0.046 0.000 1.124 58 S CB 0.129 63.360 63.200 0.053 0.000 1.104 58 S HN 0.870 nan 8.310 nan 0.000 0.623 59 T N 4.028 118.471 114.554 -0.184 0.000 2.729 59 T HA 0.357 4.707 4.350 0.000 0.000 0.296 59 T C -0.040 174.432 174.700 -0.380 0.000 0.928 59 T CA -0.318 61.565 62.100 -0.362 0.000 1.045 59 T CB 0.486 68.921 68.868 -0.723 0.000 0.902 59 T HN 0.294 nan 8.240 nan 0.000 0.500 60 R N 2.483 122.881 120.500 -0.171 0.000 2.389 60 R HA 0.225 4.565 4.340 0.000 0.000 0.295 60 R C 0.367 176.649 176.300 -0.031 0.000 1.075 60 R CA -0.675 55.381 56.100 -0.074 0.000 1.005 60 R CB 0.653 30.949 30.300 -0.007 0.000 0.987 60 R HN 0.532 nan 8.270 nan 0.000 0.452 61 E N 2.069 122.294 120.200 0.041 0.000 2.373 61 E HA -0.011 4.339 4.350 0.000 0.000 0.267 61 E C -0.558 176.081 176.600 0.065 0.000 1.032 61 E CA -0.151 56.319 56.400 0.117 0.000 0.889 61 E CB 0.735 30.501 29.700 0.111 0.000 0.984 61 E HN 0.538 nan 8.360 nan 0.000 0.425 62 S N 2.923 118.663 115.700 0.067 0.000 2.558 62 S HA 0.326 4.796 4.470 0.000 0.000 0.293 62 S C 1.235 175.858 174.600 0.038 0.000 1.292 62 S CA 0.045 58.272 58.200 0.046 0.000 1.063 62 S CB 0.530 63.754 63.200 0.040 0.000 0.831 62 S HN 1.251 nan 8.310 nan 0.000 0.499 63 G N 1.395 110.217 108.800 0.037 0.000 2.258 63 G HA2 -0.254 3.707 3.960 0.000 0.000 0.233 63 G HA3 -0.254 3.707 3.960 0.000 0.000 0.233 63 G C 0.084 175.013 174.900 0.047 0.000 1.006 63 G CA -0.145 44.978 45.100 0.038 0.000 0.620 63 G HN 1.275 nan 8.290 nan 0.000 0.511 64 V N 4.638 124.579 119.914 0.045 0.000 2.508 64 V HA 0.383 4.503 4.120 0.000 0.000 0.281 64 V C -0.757 175.413 176.094 0.127 0.000 1.041 64 V CA -0.865 61.470 62.300 0.057 0.000 1.016 64 V CB 0.945 32.773 31.823 0.008 0.000 0.984 64 V HN 0.373 nan 8.190 nan 0.000 0.478 65 P HA 0.037 nan 4.420 nan 0.000 0.267 65 P C 0.178 177.594 177.300 0.194 0.000 1.200 65 P CA -0.120 63.101 63.100 0.201 0.000 0.772 65 P CB 0.899 32.739 31.700 0.232 0.000 0.855 66 D N 1.053 121.504 120.400 0.085 0.000 2.350 66 D HA -0.118 4.522 4.640 0.000 0.000 0.216 66 D C 1.935 178.229 176.300 -0.009 0.000 0.968 66 D CA 0.782 54.807 54.000 0.042 0.000 0.894 66 D CB -0.100 40.708 40.800 0.012 0.000 0.909 66 D HN 0.508 nan 8.370 nan 0.000 0.520 67 R N -0.664 119.789 120.500 -0.078 0.000 2.285 67 R HA -0.029 4.311 4.340 0.000 0.000 0.213 67 R C 0.031 176.108 176.300 -0.373 0.000 1.068 67 R CA 0.385 56.337 56.100 -0.247 0.000 1.004 67 R CB -0.409 29.678 30.300 -0.355 0.000 0.873 67 R HN -0.006 nan 8.270 nan 0.000 0.467 68 F N 1.523 121.432 119.950 -0.067 0.000 2.391 68 F HA 0.340 4.867 4.527 0.000 0.000 0.359 68 F C -0.098 175.637 175.800 -0.109 0.000 1.122 68 F CA -0.299 57.639 58.000 -0.103 0.000 1.120 68 F CB 2.022 40.983 39.000 -0.065 0.000 1.142 68 F HN -0.184 nan 8.300 nan 0.000 0.483 69 T N 2.433 116.987 114.554 0.000 0.000 2.879 69 T HA 0.609 4.960 4.350 0.000 0.000 0.290 69 T C 0.043 174.694 174.700 -0.081 0.000 0.993 69 T CA -0.896 61.186 62.100 -0.030 0.000 0.975 69 T CB 1.561 70.402 68.868 -0.046 0.000 0.981 69 T HN 0.749 nan 8.240 nan 0.000 0.439 70 G N 1.657 110.433 108.800 -0.040 0.000 2.388 70 G HA2 0.673 4.633 3.960 0.000 0.000 0.330 70 G HA3 0.673 4.633 3.960 0.000 0.000 0.330 70 G C -0.472 174.485 174.900 0.096 0.000 1.142 70 G CA -0.575 44.524 45.100 -0.001 0.000 0.908 70 G HN 0.879 nan 8.290 nan 0.000 0.473 71 S N -0.214 115.591 115.700 0.174 0.000 2.671 71 S HA 0.954 5.424 4.470 0.000 0.000 0.277 71 S C -0.026 174.727 174.600 0.254 0.000 1.165 71 S CA -0.085 58.213 58.200 0.163 0.000 0.822 71 S CB 1.624 64.868 63.200 0.072 0.000 1.150 71 S HN 2.559 nan 8.310 nan 0.000 0.479 72 G N -0.273 108.609 108.800 0.137 0.000 2.555 72 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 72 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 72 G C -0.548 174.325 174.900 -0.045 0.000 1.275 72 G CA -0.125 44.971 45.100 -0.006 0.000 0.871 72 G HN 1.821 nan 8.290 nan 0.000 0.603 73 S N -1.320 114.145 115.700 -0.391 0.000 2.588 73 S HA 0.851 5.321 4.470 0.000 0.000 0.269 73 S C 1.172 175.507 174.600 -0.442 0.000 1.157 73 S CA 1.307 59.371 58.200 -0.227 0.000 0.824 73 S CB 0.982 64.139 63.200 -0.071 0.000 1.126 73 S HN 2.988 nan 8.310 nan 0.000 0.464 74 G N 1.986 110.702 108.800 -0.140 0.000 3.181 74 G HA2 -0.362 3.598 3.960 0.000 0.000 0.322 74 G HA3 -0.362 3.598 3.960 0.000 0.000 0.322 74 G C 0.945 175.777 174.900 -0.113 0.000 1.246 74 G CA 1.769 46.798 45.100 -0.118 0.000 0.989 74 G HN 1.989 nan 8.290 nan 0.000 0.607 75 T N -2.626 111.772 114.554 -0.260 0.000 3.004 75 T HA 0.425 4.775 4.350 0.000 0.000 0.266 75 T C -0.093 174.439 174.700 -0.279 0.000 0.986 75 T CA 1.002 63.026 62.100 -0.128 0.000 0.902 75 T CB 0.729 69.565 68.868 -0.053 0.000 1.118 75 T HN 0.394 nan 8.240 nan 0.000 0.522 76 D N 1.372 121.401 120.400 -0.619 0.000 2.414 76 D HA 0.552 5.192 4.640 0.000 0.000 0.232 76 D C -1.241 174.638 176.300 -0.702 0.000 1.070 76 D CA -0.277 53.455 54.000 -0.448 0.000 0.839 76 D CB 1.023 41.675 40.800 -0.248 0.000 1.079 76 D HN 0.255 nan 8.370 nan 0.000 0.521 77 F N 0.251 120.270 119.950 0.115 0.000 2.577 77 F HA 0.535 5.062 4.527 0.000 0.000 0.318 77 F C 0.649 176.645 175.800 0.327 0.000 1.065 77 F CA -0.594 57.532 58.000 0.211 0.000 0.929 77 F CB 2.267 41.391 39.000 0.207 0.000 1.237 77 F HN -0.116 nan 8.300 nan 0.000 0.468 78 T N 2.754 117.622 114.554 0.524 0.000 2.912 78 T HA 0.570 4.920 4.350 0.000 0.000 0.299 78 T C -1.862 172.862 174.700 0.039 0.000 1.052 78 T CA -0.503 61.779 62.100 0.303 0.000 0.996 78 T CB 1.989 70.926 68.868 0.115 0.000 1.070 78 T HN 0.435 nan 8.240 nan 0.000 0.465 79 L N 2.720 123.710 121.223 -0.390 0.000 2.325 79 L HA 0.729 5.069 4.340 0.000 0.000 0.281 79 L C -0.619 175.997 176.870 -0.423 0.000 1.004 79 L CA 0.124 54.478 54.840 -0.809 0.000 0.823 79 L CB 1.536 42.557 42.059 -1.730 0.000 1.236 79 L HN 0.667 nan 8.230 nan 0.000 0.415 80 T N 6.303 120.683 114.554 -0.290 0.000 2.829 80 T HA 0.624 4.974 4.350 0.000 0.000 0.280 80 T C -0.273 174.279 174.700 -0.247 0.000 0.999 80 T CA -0.168 61.799 62.100 -0.221 0.000 0.983 80 T CB 1.164 69.945 68.868 -0.146 0.000 0.968 80 T HN 0.429 nan 8.240 nan 0.000 0.446 81 I N 2.950 123.347 120.570 -0.287 0.000 2.390 81 I HA 0.168 4.338 4.170 0.000 0.000 0.283 81 I C 1.619 177.564 176.117 -0.287 0.000 1.016 81 I CA -0.572 60.487 61.300 -0.401 0.000 1.151 81 I CB 1.697 39.411 38.000 -0.476 0.000 1.293 81 I HN 0.789 nan 8.210 nan 0.000 0.458 82 S N 3.179 118.726 115.700 -0.256 0.000 2.374 82 S HA -0.140 4.330 4.470 0.000 0.000 0.227 82 S C 0.948 175.452 174.600 -0.159 0.000 1.037 82 S CA 0.912 59.007 58.200 -0.175 0.000 1.024 82 S CB -0.032 63.080 63.200 -0.147 0.000 0.861 82 S HN 0.587 nan 8.310 nan 0.000 0.456 83 S N 0.478 116.063 115.700 -0.191 0.000 2.680 83 S HA 0.472 4.942 4.470 0.000 0.000 0.262 83 S C -0.773 173.727 174.600 -0.168 0.000 1.138 83 S CA -0.782 57.330 58.200 -0.146 0.000 1.072 83 S CB 1.200 64.334 63.200 -0.109 0.000 1.097 83 S HN 0.275 nan 8.310 nan 0.000 0.468 84 V N 5.849 125.676 119.914 -0.144 0.000 2.617 84 V HA 0.196 4.316 4.120 0.000 0.000 0.304 84 V C 0.206 176.258 176.094 -0.070 0.000 1.040 84 V CA 0.330 62.559 62.300 -0.119 0.000 1.149 84 V CB 0.804 32.579 31.823 -0.079 0.000 0.914 84 V HN 0.749 nan 8.190 nan 0.000 0.487 85 Q N 2.754 122.528 119.800 -0.044 0.000 2.301 85 Q HA 0.565 4.905 4.340 0.000 0.000 0.267 85 Q C 1.080 177.098 176.000 0.030 0.000 1.035 85 Q CA -0.131 55.669 55.803 -0.005 0.000 0.856 85 Q CB 1.866 30.608 28.738 0.007 0.000 1.337 85 Q HN 0.720 nan 8.270 nan 0.000 0.450 86 A N 1.617 124.455 122.820 0.030 0.000 1.948 86 A HA -0.256 4.064 4.320 0.000 0.000 0.220 86 A C 1.526 179.147 177.584 0.062 0.000 1.177 86 A CA 2.198 54.258 52.037 0.039 0.000 0.636 86 A CB -0.491 18.526 19.000 0.029 0.000 0.815 86 A HN 0.830 nan 8.150 nan 0.000 0.449 87 E N -0.508 119.735 120.200 0.072 0.000 2.472 87 E HA -0.154 4.196 4.350 0.000 0.000 0.200 87 E C 0.120 176.806 176.600 0.143 0.000 1.046 87 E CA 1.008 57.463 56.400 0.092 0.000 0.871 87 E CB -0.263 29.491 29.700 0.091 0.000 0.806 87 E HN 0.495 nan 8.360 nan 0.000 0.533 88 D N 0.951 121.455 120.400 0.174 0.000 2.340 88 D HA 0.085 4.725 4.640 0.000 0.000 0.220 88 D C 0.329 176.800 176.300 0.285 0.000 1.039 88 D CA 0.153 54.332 54.000 0.298 0.000 0.866 88 D CB 0.116 41.080 40.800 0.274 0.000 0.913 88 D HN 0.246 nan 8.370 nan 0.000 0.523 89 L N 1.143 122.464 121.223 0.164 0.000 2.500 89 L HA 0.322 4.662 4.340 0.000 0.000 0.272 89 L C 0.548 177.478 176.870 0.101 0.000 1.149 89 L CA 0.040 54.961 54.840 0.134 0.000 0.897 89 L CB 0.202 42.308 42.059 0.078 0.000 1.178 89 L HN -0.027 nan 8.230 nan 0.000 0.473 90 A N 3.184 126.066 122.820 0.104 0.000 2.361 90 A HA 0.595 4.915 4.320 0.000 0.000 0.297 90 A C -1.520 176.014 177.584 -0.083 0.000 1.036 90 A CA -0.588 51.417 52.037 -0.053 0.000 0.589 90 A CB 0.665 19.536 19.000 -0.214 0.000 1.418 90 A HN 0.170 nan 8.150 nan 0.000 0.539 91 V N 0.711 120.493 119.914 -0.221 0.000 2.435 91 V HA 0.549 4.669 4.120 0.000 0.000 0.290 91 V C -1.295 174.538 176.094 -0.436 0.000 1.030 91 V CA -0.246 61.909 62.300 -0.241 0.000 0.881 91 V CB 0.971 32.609 31.823 -0.308 0.000 0.983 91 V HN 0.652 nan 8.190 nan 0.000 0.445 92 Y N 4.047 124.265 120.300 -0.137 0.000 2.331 92 Y HA 0.630 5.180 4.550 0.000 0.000 0.338 92 Y C -0.430 175.508 175.900 0.064 0.000 0.992 92 Y CA -0.696 57.445 58.100 0.068 0.000 1.121 92 Y CB 1.190 39.754 38.460 0.174 0.000 1.184 92 Y HN 0.520 nan 8.280 nan 0.000 0.469 93 Y N 1.875 122.457 120.300 0.470 0.000 2.429 93 Y HA 0.561 5.111 4.550 0.000 0.000 0.342 93 Y C 0.194 176.292 175.900 0.330 0.000 1.004 93 Y CA -1.437 56.896 58.100 0.387 0.000 1.075 93 Y CB 1.363 40.018 38.460 0.325 0.000 1.214 93 Y HN 0.729 nan 8.280 nan 0.000 0.455 94 c N 1.859 120.545 118.600 0.144 0.000 2.399 94 c HA 0.807 5.377 4.570 0.000 0.000 0.348 94 c C -0.662 173.374 174.090 -0.091 0.000 1.183 94 c CA -0.721 55.358 56.329 -0.416 0.000 2.023 94 c CB 1.440 43.296 42.510 -1.089 0.000 2.361 94 c HN 0.858 nan 8.230 nan 0.000 0.521 95 Q N 1.999 121.663 119.800 -0.227 0.000 2.289 95 Q HA 0.294 4.634 4.340 0.000 0.000 0.270 95 Q C -1.313 174.511 176.000 -0.294 0.000 1.038 95 Q CA -0.165 55.462 55.803 -0.293 0.000 0.812 95 Q CB 1.818 30.373 28.738 -0.306 0.000 1.300 95 Q HN 0.975 nan 8.270 nan 0.000 0.427 96 N N 2.355 120.895 118.700 -0.266 0.000 2.405 96 N HA 0.007 4.747 4.740 0.000 0.000 0.260 96 N C -0.603 174.833 175.510 -0.123 0.000 1.152 96 N CA 0.363 53.327 53.050 -0.143 0.000 0.948 96 N CB 0.811 39.251 38.487 -0.078 0.000 1.111 96 N HN 0.529 nan 8.380 nan 0.000 0.485 97 D N 2.325 122.719 120.400 -0.010 0.000 2.538 97 D HA 0.050 4.690 4.640 0.000 0.000 0.231 97 D C 0.236 176.615 176.300 0.132 0.000 1.229 97 D CA -0.197 53.825 54.000 0.037 0.000 0.828 97 D CB -0.145 40.706 40.800 0.086 0.000 1.035 97 D HN 0.648 nan 8.370 nan 0.000 0.495 98 Y N 0.773 121.042 120.300 -0.053 0.000 2.230 98 Y HA 0.177 4.727 4.550 0.000 0.000 0.294 98 Y C 0.493 176.196 175.900 -0.328 0.000 1.120 98 Y CA 0.907 58.889 58.100 -0.197 0.000 1.129 98 Y CB 0.135 38.531 38.460 -0.107 0.000 1.040 98 Y HN -0.027 nan 8.280 nan 0.000 0.519 99 S N -1.789 113.673 115.700 -0.398 0.000 2.618 99 S HA 0.440 4.910 4.470 0.000 0.000 0.277 99 S C -1.636 172.771 174.600 -0.321 0.000 1.138 99 S CA -0.897 56.991 58.200 -0.520 0.000 0.844 99 S CB 1.017 64.005 63.200 -0.353 0.000 1.127 99 S HN 0.091 nan 8.310 nan 0.000 0.474 100 Y N 2.069 122.308 120.300 -0.102 0.000 2.346 100 Y HA 0.495 5.045 4.550 0.000 0.000 0.330 100 Y C -1.548 174.333 175.900 -0.033 0.000 1.178 100 Y CA -1.528 56.537 58.100 -0.060 0.000 1.331 100 Y CB 0.038 38.463 38.460 -0.058 0.000 1.253 100 Y HN 0.524 nan 8.280 nan 0.000 0.529 101 P HA 0.250 nan 4.420 nan 0.000 0.282 101 P C -0.904 176.457 177.300 0.101 0.000 1.249 101 P CA -0.487 62.718 63.100 0.173 0.000 0.806 101 P CB 1.162 32.920 31.700 0.096 0.000 0.984 102 L N 1.954 123.240 121.223 0.104 0.000 2.490 102 L HA 0.222 4.563 4.340 0.000 0.000 0.274 102 L C 1.124 177.944 176.870 -0.084 0.000 1.201 102 L CA 0.394 55.207 54.840 -0.045 0.000 0.869 102 L CB -0.096 41.927 42.059 -0.060 0.000 1.123 102 L HN 0.578 nan 8.230 nan 0.000 0.484 103 T N -0.929 113.509 114.554 -0.192 0.000 2.906 103 T HA 0.710 5.060 4.350 0.000 0.000 0.295 103 T C -0.716 173.819 174.700 -0.275 0.000 1.061 103 T CA -0.746 61.290 62.100 -0.107 0.000 1.000 103 T CB 1.687 70.554 68.868 -0.002 0.000 1.103 103 T HN 0.163 nan 8.240 nan 0.000 0.486 104 F N 0.005 119.951 119.950 -0.007 0.000 2.579 104 F HA 0.745 5.272 4.527 0.000 0.000 0.324 104 F C 1.101 176.930 175.800 0.047 0.000 1.058 104 F CA -0.711 57.289 58.000 -0.001 0.000 0.944 104 F CB 1.791 40.736 39.000 -0.092 0.000 1.245 104 F HN 1.020 nan 8.300 nan 0.000 0.477 105 G N -0.111 108.872 108.800 0.306 0.000 2.580 105 G HA2 0.445 4.405 3.960 0.000 0.000 0.278 105 G HA3 0.445 4.405 3.960 0.000 0.000 0.278 105 G C 0.423 175.535 174.900 0.354 0.000 1.212 105 G CA -0.215 45.036 45.100 0.252 0.000 0.939 105 G HN 0.877 nan 8.290 nan 0.000 0.513 106 A N -1.013 121.968 122.820 0.269 0.000 2.238 106 A HA 0.536 4.856 4.320 0.000 0.000 0.208 106 A C 1.504 179.252 177.584 0.273 0.000 1.177 106 A CA 1.303 53.506 52.037 0.276 0.000 0.804 106 A CB -1.013 18.086 19.000 0.166 0.000 0.823 106 A HN 2.542 nan 8.150 nan 0.000 0.482 107 G N -1.955 106.972 108.800 0.211 0.000 2.758 107 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 107 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 107 G C -0.364 174.533 174.900 -0.004 0.000 1.389 107 G CA -0.271 44.767 45.100 -0.103 0.000 0.845 107 G HN 0.680 nan 8.290 nan 0.000 0.572 108 T N 1.458 116.028 114.554 0.027 0.000 2.815 108 T HA 0.509 4.859 4.350 0.000 0.000 0.289 108 T C 0.257 175.013 174.700 0.094 0.000 1.000 108 T CA -0.490 61.664 62.100 0.091 0.000 0.958 108 T CB 1.371 70.329 68.868 0.148 0.000 0.944 108 T HN 0.700 nan 8.240 nan 0.000 0.442 109 K N 4.578 125.012 120.400 0.057 0.000 2.248 109 K HA 0.438 4.758 4.320 0.000 0.000 0.281 109 K C -0.648 176.009 176.600 0.096 0.000 1.054 109 K CA -0.612 55.714 56.287 0.065 0.000 0.903 109 K CB 0.505 33.021 32.500 0.028 0.000 1.077 109 K HN 0.531 nan 8.250 nan 0.000 0.474 110 L N 5.157 126.469 121.223 0.149 0.000 2.260 110 L HA 0.293 4.633 4.340 0.000 0.000 0.289 110 L C -0.068 176.855 176.870 0.087 0.000 1.057 110 L CA -0.286 54.627 54.840 0.121 0.000 0.811 110 L CB 1.027 43.195 42.059 0.183 0.000 1.184 110 L HN 0.687 nan 8.230 nan 0.000 0.429 111 E N 4.918 125.152 120.200 0.056 0.000 2.263 111 E HA 0.504 4.854 4.350 0.000 0.000 0.264 111 E C -2.430 174.189 176.600 0.032 0.000 0.923 111 E CA -1.940 54.485 56.400 0.042 0.000 0.802 111 E CB 2.107 31.827 29.700 0.033 0.000 1.228 111 E HN 0.331 nan 8.360 nan 0.000 0.417 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.113 63.100 0.021 0.000 0.800 112 P CB 0.000 31.713 31.700 0.021 0.000 0.726