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 3ekp_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 0.719 120.536 119.800 0.028 0.000 2.307 2 Q HA 0.706 5.043 4.340 -0.005 0.000 0.262 2 Q C -1.183 174.838 176.000 0.035 0.000 0.961 2 Q CA -0.655 55.165 55.803 0.029 0.000 0.882 2 Q CB 0.973 29.732 28.738 0.035 0.000 1.264 2 Q HN 0.415 nan 8.270 nan 0.000 0.446 3 I N 4.248 124.836 120.570 0.030 0.000 2.411 3 I HA 0.260 4.427 4.170 -0.005 0.000 0.284 3 I C 0.269 176.410 176.117 0.039 0.000 1.012 3 I CA -0.794 60.526 61.300 0.034 0.000 1.119 3 I CB 1.782 39.793 38.000 0.018 0.000 1.261 3 I HN 0.731 nan 8.210 nan 0.000 0.448 4 T N 3.490 118.086 114.554 0.071 0.000 2.816 4 T HA 0.482 4.829 4.350 -0.005 0.000 0.282 4 T C 0.468 175.191 174.700 0.039 0.000 0.993 4 T CA -0.564 61.585 62.100 0.082 0.000 0.994 4 T CB 1.489 70.492 68.868 0.226 0.000 1.025 4 T HN 0.485 nan 8.240 nan 0.000 0.529 5 L N -0.000 121.177 121.223 -0.076 0.000 3.014 5 L HA 0.260 4.597 4.340 -0.005 0.000 0.263 5 L C 1.569 178.318 176.870 -0.202 0.000 1.207 5 L CA -0.581 54.176 54.840 -0.139 0.000 1.017 5 L CB -0.038 41.903 42.059 -0.196 0.000 1.360 5 L HN 0.724 nan 8.230 nan 0.000 0.560 6 W N 2.123 123.420 121.300 -0.005 0.000 2.374 6 W HA -0.098 4.560 4.660 -0.005 0.000 0.288 6 W C 1.339 177.855 176.519 -0.006 0.000 1.218 6 W CA 1.071 58.413 57.345 -0.006 0.000 1.245 6 W CB -0.049 29.408 29.460 -0.004 0.000 1.126 6 W HN 0.121 nan 8.180 nan 0.000 0.545 7 K N 0.719 121.220 120.400 0.168 0.000 2.258 7 K HA 0.501 4.819 4.320 -0.005 0.000 0.236 7 K C 0.085 176.711 176.600 0.042 0.000 1.008 7 K CA -0.822 55.523 56.287 0.097 0.000 0.869 7 K CB 0.351 32.906 32.500 0.091 0.000 1.171 7 K HN -0.033 nan 8.250 nan 0.000 0.447 8 R N 1.868 122.385 120.500 0.027 0.000 2.522 8 R HA 0.102 4.439 4.340 -0.005 0.000 0.284 8 R C -1.909 174.398 176.300 0.012 0.000 1.032 8 R CA -1.236 54.870 56.100 0.010 0.000 1.049 8 R CB 0.369 30.674 30.300 0.008 0.000 0.956 8 R HN 0.504 nan 8.270 nan 0.000 0.422 9 P HA 0.089 nan 4.420 nan 0.000 0.237 9 P C -0.564 176.737 177.300 0.002 0.000 1.788 9 P CA 0.325 63.427 63.100 0.003 0.000 1.061 9 P CB -0.056 31.640 31.700 -0.007 0.000 1.967 10 I N 2.570 123.145 120.570 0.008 0.000 2.359 10 I HA 0.288 4.455 4.170 -0.005 0.000 0.294 10 I C 0.756 176.878 176.117 0.009 0.000 0.987 10 I CA -0.872 60.432 61.300 0.006 0.000 1.225 10 I CB 1.888 39.892 38.000 0.007 0.000 1.366 10 I HN 0.049 nan 8.210 nan 0.000 0.466 11 V N 1.691 121.609 119.914 0.007 0.000 3.126 11 V HA 0.612 4.729 4.120 -0.005 0.000 0.314 11 V C -0.167 175.933 176.094 0.010 0.000 1.138 11 V CA -0.590 61.717 62.300 0.010 0.000 1.034 11 V CB 1.800 33.629 31.823 0.010 0.000 1.075 11 V HN 0.608 nan 8.190 nan 0.000 0.442 12 T N 3.875 118.437 114.554 0.014 0.000 2.806 12 T HA 0.678 5.025 4.350 -0.005 0.000 0.290 12 T C -0.013 174.696 174.700 0.015 0.000 0.966 12 T CA 0.068 62.175 62.100 0.012 0.000 1.060 12 T CB 0.490 69.366 68.868 0.013 0.000 0.927 12 T HN 0.914 nan 8.240 nan 0.000 0.485 13 I N 0.393 120.968 120.570 0.009 0.000 2.957 13 I HA 0.830 4.997 4.170 -0.005 0.000 0.310 13 I C -0.497 175.622 176.117 0.004 0.000 1.063 13 I CA -1.546 59.759 61.300 0.009 0.000 1.033 13 I CB 2.229 40.231 38.000 0.004 0.000 1.230 13 I HN 0.409 nan 8.210 nan 0.000 0.447 14 R N 4.073 124.576 120.500 0.004 0.000 2.513 14 R HA 0.806 5.143 4.340 -0.005 0.000 0.301 14 R C -1.808 174.488 176.300 -0.007 0.000 0.968 14 R CA -0.617 55.482 56.100 -0.002 0.000 0.872 14 R CB 1.887 32.188 30.300 0.001 0.000 1.177 14 R HN 0.912 nan 8.270 nan 0.000 0.444 15 I N 2.519 123.079 120.570 -0.016 0.000 2.787 15 I HA 0.345 4.512 4.170 -0.005 0.000 0.294 15 I C 0.215 176.311 176.117 -0.036 0.000 1.365 15 I CA -0.089 61.195 61.300 -0.026 0.000 1.029 15 I CB 2.152 40.131 38.000 -0.035 0.000 1.313 15 I HN 0.859 nan 8.210 nan 0.000 0.431 16 G N 4.659 113.434 108.800 -0.041 0.000 2.379 16 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.297 16 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.297 16 G C 1.065 175.947 174.900 -0.030 0.000 1.004 16 G CA 0.808 45.882 45.100 -0.043 0.000 0.921 16 G HN 2.159 nan 8.290 nan 0.000 0.511 17 G N -2.085 106.702 108.800 -0.021 0.000 2.168 17 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.263 17 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.263 17 G C 0.272 175.163 174.900 -0.015 0.000 0.977 17 G CA 1.196 46.287 45.100 -0.015 0.000 0.659 17 G HN 1.177 nan 8.290 nan 0.000 0.533 18 Q N -0.767 119.021 119.800 -0.019 0.000 2.309 18 Q HA 0.691 5.029 4.340 -0.005 0.000 0.264 18 Q C -0.651 175.340 176.000 -0.015 0.000 1.008 18 Q CA -1.144 54.648 55.803 -0.018 0.000 0.853 18 Q CB 2.095 30.818 28.738 -0.025 0.000 1.314 18 Q HN 0.101 nan 8.270 nan 0.000 0.448 19 L N 2.615 123.832 121.223 -0.011 0.000 2.290 19 L HA 0.373 4.710 4.340 -0.005 0.000 0.284 19 L C -0.367 176.497 176.870 -0.009 0.000 1.078 19 L CA 0.499 55.335 54.840 -0.007 0.000 0.815 19 L CB 0.582 42.639 42.059 -0.004 0.000 1.162 19 L HN 0.528 nan 8.230 nan 0.000 0.435 20 K N 2.507 122.902 120.400 -0.008 0.000 2.480 20 K HA 0.541 4.858 4.320 -0.005 0.000 0.258 20 K C -0.976 175.621 176.600 -0.005 0.000 0.990 20 K CA -0.878 55.404 56.287 -0.009 0.000 0.857 20 K CB 2.259 34.750 32.500 -0.015 0.000 1.384 20 K HN 0.429 nan 8.250 nan 0.000 0.446 21 E N 0.436 120.634 120.200 -0.004 0.000 2.242 21 E HA 0.625 4.972 4.350 -0.005 0.000 0.275 21 E C -1.130 175.468 176.600 -0.004 0.000 1.002 21 E CA -0.776 55.623 56.400 -0.002 0.000 0.841 21 E CB 1.876 31.576 29.700 -0.000 0.000 1.109 21 E HN 0.570 nan 8.360 nan 0.000 0.394 22 A N 2.114 124.933 122.820 -0.002 0.000 2.594 22 A HA 0.531 4.848 4.320 -0.005 0.000 0.291 22 A C -1.800 175.783 177.584 -0.003 0.000 1.105 22 A CA -0.702 51.333 52.037 -0.004 0.000 0.694 22 A CB 1.178 20.176 19.000 -0.005 0.000 1.291 22 A HN 0.440 nan 8.150 nan 0.000 0.410 23 L N 1.143 122.363 121.223 -0.005 0.000 2.275 23 L HA 0.536 4.873 4.340 -0.005 0.000 0.288 23 L C -0.627 176.239 176.870 -0.008 0.000 1.046 23 L CA -0.282 54.554 54.840 -0.006 0.000 0.805 23 L CB 0.780 42.835 42.059 -0.007 0.000 1.193 23 L HN 0.584 nan 8.230 nan 0.000 0.426 24 L N 4.896 126.114 121.223 -0.009 0.000 2.433 24 L HA 0.253 4.590 4.340 -0.005 0.000 0.275 24 L C -0.396 176.466 176.870 -0.013 0.000 1.128 24 L CA 0.083 54.915 54.840 -0.013 0.000 0.875 24 L CB 0.232 42.281 42.059 -0.017 0.000 1.171 24 L HN 0.577 nan 8.230 nan 0.000 0.463 25 D N 1.898 122.292 120.400 -0.011 0.000 2.389 25 D HA 0.088 4.725 4.640 -0.005 0.000 0.256 25 D C 1.097 177.391 176.300 -0.009 0.000 1.239 25 D CA -0.398 53.595 54.000 -0.011 0.000 0.925 25 D CB 1.398 42.193 40.800 -0.009 0.000 1.145 25 D HN 0.580 nan 8.370 nan 0.000 0.542 26 T N -0.284 114.264 114.554 -0.010 0.000 3.007 26 T HA 0.009 4.356 4.350 -0.005 0.000 0.270 26 T C 1.653 176.350 174.700 -0.004 0.000 1.107 26 T CA 0.860 62.957 62.100 -0.005 0.000 1.118 26 T CB 0.044 68.910 68.868 -0.002 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.481 109.276 108.800 -0.008 0.000 3.042 27 G HA2 0.520 4.477 3.960 -0.005 0.000 0.212 27 G HA3 0.520 4.477 3.960 -0.005 0.000 0.212 27 G C 0.396 175.294 174.900 -0.004 0.000 1.166 27 G CA 0.019 45.114 45.100 -0.008 0.000 0.767 27 G HN 0.815 nan 8.290 nan 0.000 0.546 28 A N 0.340 123.159 122.820 -0.001 0.000 2.288 28 A HA 0.540 4.857 4.320 -0.005 0.000 0.320 28 A C 0.659 178.248 177.584 0.009 0.000 1.217 28 A CA -0.490 51.550 52.037 0.004 0.000 0.840 28 A CB 0.944 19.947 19.000 0.004 0.000 1.179 28 A HN 0.027 nan 8.150 nan 0.000 0.504 29 D N 0.914 121.322 120.400 0.014 0.000 2.117 29 D HA -0.054 4.583 4.640 -0.005 0.000 0.197 29 D C -0.110 176.202 176.300 0.019 0.000 0.987 29 D CA 1.601 55.611 54.000 0.017 0.000 0.829 29 D CB 0.263 41.076 40.800 0.022 0.000 0.961 29 D HN 0.642 nan 8.370 nan 0.000 0.460 30 D N -0.485 119.928 120.400 0.022 0.000 2.433 30 D HA 0.201 4.838 4.640 -0.005 0.000 0.236 30 D C -0.371 175.943 176.300 0.022 0.000 1.026 30 D CA -0.348 53.667 54.000 0.026 0.000 0.884 30 D CB 1.676 42.497 40.800 0.034 0.000 1.384 30 D HN -0.262 nan 8.370 nan 0.000 0.477 31 T N 0.688 115.257 114.554 0.024 0.000 2.814 31 T HA 0.344 4.691 4.350 -0.005 0.000 0.297 31 T C 0.066 174.780 174.700 0.024 0.000 0.956 31 T CA -0.237 61.875 62.100 0.019 0.000 1.123 31 T CB 0.550 69.429 68.868 0.019 0.000 0.902 31 T HN 0.055 nan 8.240 nan 0.000 0.528 32 V N 5.703 125.626 119.914 0.015 0.000 2.482 32 V HA 0.456 4.574 4.120 -0.005 0.000 0.295 32 V C -0.294 175.801 176.094 0.002 0.000 1.026 32 V CA -0.857 61.451 62.300 0.014 0.000 0.856 32 V CB 1.404 33.236 31.823 0.014 0.000 1.001 32 V HN 0.714 nan 8.190 nan 0.000 0.424 33 L N 2.948 124.168 121.223 -0.005 0.000 2.334 33 L HA 0.602 4.939 4.340 -0.005 0.000 0.273 33 L C 0.519 177.375 176.870 -0.023 0.000 1.013 33 L CA -0.811 54.018 54.840 -0.018 0.000 0.816 33 L CB 1.856 43.895 42.059 -0.033 0.000 1.278 33 L HN 0.583 nan 8.230 nan 0.000 0.431 34 E N 0.732 120.918 120.200 -0.024 0.000 2.458 34 E HA -0.076 4.271 4.350 -0.005 0.000 0.264 34 E C -0.355 176.222 176.600 -0.039 0.000 1.097 34 E CA -0.094 56.290 56.400 -0.027 0.000 0.973 34 E CB 0.416 30.103 29.700 -0.022 0.000 0.963 34 E HN 0.347 nan 8.360 nan 0.000 0.451 35 E N 1.954 122.130 120.200 -0.040 0.000 2.558 35 E HA -0.026 4.321 4.350 -0.005 0.000 0.255 35 E C -0.606 175.958 176.600 -0.059 0.000 0.968 35 E CA 0.853 57.222 56.400 -0.052 0.000 0.939 35 E CB 0.060 29.733 29.700 -0.044 0.000 0.921 35 E HN 0.419 nan 8.360 nan 0.000 0.477 36 M N 1.568 121.119 119.600 -0.082 0.000 2.773 36 M HA 0.438 4.915 4.480 -0.005 0.000 0.270 36 M C -1.271 174.956 176.300 -0.123 0.000 1.238 36 M CA -0.827 54.418 55.300 -0.092 0.000 0.832 36 M CB 1.537 34.079 32.600 -0.098 0.000 1.672 36 M HN 0.142 nan 8.290 nan 0.000 0.480 37 N N 1.004 119.640 118.700 -0.107 0.000 2.434 37 N HA 0.669 5.406 4.740 -0.005 0.000 0.272 37 N C -1.570 173.835 175.510 -0.176 0.000 1.040 37 N CA -0.483 52.502 53.050 -0.109 0.000 0.956 37 N CB 1.262 39.717 38.487 -0.053 0.000 1.108 37 N HN 0.387 nan 8.380 nan 0.000 0.481 38 L N 2.961 124.019 121.223 -0.275 0.000 2.370 38 L HA 0.621 4.958 4.340 -0.005 0.000 0.266 38 L C -1.974 174.839 176.870 -0.094 0.000 1.002 38 L CA -1.832 52.806 54.840 -0.337 0.000 0.818 38 L CB 2.032 43.568 42.059 -0.872 0.000 1.325 38 L HN 0.393 nan 8.230 nan 0.000 0.418 39 P HA 0.449 nan 4.420 nan 0.000 0.279 39 P C -0.014 177.416 177.300 0.217 0.000 1.276 39 P CA 0.119 63.282 63.100 0.105 0.000 0.801 39 P CB 1.013 32.748 31.700 0.059 0.000 1.127 40 G N -1.622 107.294 108.800 0.193 0.000 2.782 40 G HA2 0.207 4.164 3.960 -0.005 0.000 0.228 40 G HA3 0.207 4.164 3.960 -0.005 0.000 0.228 40 G C -0.212 174.832 174.900 0.239 0.000 1.372 40 G CA -0.075 45.138 45.100 0.188 0.000 0.862 40 G HN 0.784 nan 8.290 nan 0.000 0.547 41 K N -0.070 120.409 120.400 0.132 0.000 2.126 41 K HA 0.727 5.044 4.320 -0.005 0.000 0.257 41 K C 0.391 176.987 176.600 -0.005 0.000 1.007 41 K CA 0.594 56.890 56.287 0.015 0.000 0.928 41 K CB 0.797 33.257 32.500 -0.067 0.000 1.013 41 K HN 1.895 nan 8.250 nan 0.000 0.473 42 W N -1.900 119.236 121.300 -0.274 0.000 3.083 42 W HA 0.747 5.406 4.660 -0.001 0.000 0.333 42 W C -0.539 175.821 176.519 -0.265 0.000 1.217 42 W CA -0.798 56.258 57.345 -0.482 0.000 1.170 42 W CB 0.439 29.290 29.460 -1.015 0.000 1.437 42 W HN 0.873 nan 8.180 nan 0.000 0.557 43 K N 1.743 122.175 120.400 0.052 0.000 2.318 43 K HA 0.730 5.047 4.320 -0.005 0.000 0.249 43 K C -3.111 173.648 176.600 0.265 0.000 0.942 43 K CA -1.706 54.587 56.287 0.010 0.000 0.808 43 K CB 1.061 33.538 32.500 -0.037 0.000 1.189 43 K HN 0.314 nan 8.250 nan 0.000 0.428 44 P HA 0.271 nan 4.420 nan 0.000 0.271 44 P C -0.930 176.438 177.300 0.113 0.000 1.216 44 P CA -0.173 63.073 63.100 0.243 0.000 0.771 44 P CB 0.729 32.542 31.700 0.189 0.000 0.864 45 K N 2.896 123.351 120.400 0.092 0.000 2.426 45 K HA 0.587 4.904 4.320 -0.005 0.000 0.251 45 K C -1.152 175.476 176.600 0.047 0.000 0.941 45 K CA -0.862 55.458 56.287 0.056 0.000 0.808 45 K CB 1.699 34.233 32.500 0.056 0.000 1.265 45 K HN 0.406 nan 8.250 nan 0.000 0.432 46 M N 5.613 125.233 119.600 0.033 0.000 2.294 46 M HA 0.424 4.901 4.480 -0.005 0.000 0.335 46 M C -0.625 175.726 176.300 0.085 0.000 1.079 46 M CA -0.902 54.424 55.300 0.045 0.000 0.982 46 M CB 1.089 33.675 32.600 -0.023 0.000 1.651 46 M HN 0.610 nan 8.290 nan 0.000 0.437 47 I N 1.997 122.643 120.570 0.126 0.000 2.910 47 I HA 0.830 4.997 4.170 -0.005 0.000 0.310 47 I C -0.986 175.256 176.117 0.209 0.000 1.043 47 I CA -1.117 60.266 61.300 0.138 0.000 1.053 47 I CB 1.914 39.963 38.000 0.082 0.000 1.242 47 I HN 0.411 nan 8.210 nan 0.000 0.452 48 V N 0.961 120.963 119.914 0.148 0.000 2.555 48 V HA 0.973 5.090 4.120 -0.005 0.000 0.302 48 V C 0.276 176.358 176.094 -0.020 0.000 1.038 48 V CA -0.124 62.195 62.300 0.032 0.000 0.887 48 V CB 0.480 32.273 31.823 -0.049 0.000 0.991 48 V HN 1.126 nan 8.190 nan 0.000 0.434 49 G N 1.360 110.122 108.800 -0.063 0.000 3.105 49 G HA2 0.590 4.548 3.960 -0.005 0.000 0.277 49 G HA3 0.590 4.548 3.960 -0.005 0.000 0.277 49 G C 0.289 175.141 174.900 -0.081 0.000 1.375 49 G CA -0.760 44.309 45.100 -0.052 0.000 0.962 49 G HN 0.650 nan 8.290 nan 0.000 0.541 50 I N 0.218 120.752 120.570 -0.060 0.000 2.194 50 I HA -0.106 4.061 4.170 -0.005 0.000 0.246 50 I C 2.300 178.370 176.117 -0.077 0.000 1.093 50 I CA 1.857 63.119 61.300 -0.064 0.000 1.355 50 I CB 0.158 38.131 38.000 -0.045 0.000 1.046 50 I HN 0.482 nan 8.210 nan 0.000 0.413 51 G N -0.063 108.696 108.800 -0.068 0.000 3.678 51 G HA2 0.481 4.438 3.960 -0.005 0.000 0.287 51 G HA3 0.481 4.438 3.960 -0.005 0.000 0.287 51 G C 0.444 175.291 174.900 -0.088 0.000 1.280 51 G CA 0.324 45.385 45.100 -0.066 0.000 1.118 51 G HN 0.681 nan 8.290 nan 0.000 0.563 52 G N -0.178 108.525 108.800 -0.161 0.000 2.548 52 G HA2 -0.125 3.833 3.960 -0.005 0.000 0.208 52 G HA3 -0.125 3.833 3.960 -0.005 0.000 0.208 52 G C -0.308 174.434 174.900 -0.263 0.000 1.308 52 G CA -0.991 43.942 45.100 -0.279 0.000 0.924 52 G HN 0.318 nan 8.290 nan 0.000 0.540 53 F N -0.286 119.666 119.950 0.003 0.000 2.399 53 F HA 0.563 5.088 4.527 -0.004 0.000 0.342 53 F C 0.987 176.789 175.800 0.004 0.000 1.106 53 F CA -0.366 57.637 58.000 0.004 0.000 1.196 53 F CB 1.693 40.696 39.000 0.006 0.000 1.163 53 F HN 0.289 nan 8.300 nan 0.000 0.547 54 V N 1.965 122.008 119.914 0.215 0.000 2.686 54 V HA 0.546 4.663 4.120 -0.005 0.000 0.306 54 V C -0.195 175.954 176.094 0.093 0.000 1.065 54 V CA -1.238 61.131 62.300 0.115 0.000 0.894 54 V CB 1.560 33.423 31.823 0.066 0.000 1.004 54 V HN 0.724 nan 8.190 nan 0.000 0.424 55 K N 3.073 123.511 120.400 0.064 0.000 2.258 55 K HA 0.785 5.102 4.320 -0.005 0.000 0.284 55 K C -0.435 176.180 176.600 0.025 0.000 1.051 55 K CA 0.069 56.383 56.287 0.045 0.000 0.923 55 K CB 1.348 33.871 32.500 0.038 0.000 1.046 55 K HN 1.401 nan 8.250 nan 0.000 0.474 56 V N -1.355 118.574 119.914 0.025 0.000 3.141 56 V HA 0.722 4.840 4.120 -0.005 0.000 0.312 56 V C -0.564 175.523 176.094 -0.012 0.000 1.157 56 V CA -1.466 60.834 62.300 -0.001 0.000 1.041 56 V CB 2.050 33.885 31.823 0.020 0.000 1.071 56 V HN 0.839 nan 8.190 nan 0.000 0.441 57 R N 1.581 122.030 120.500 -0.085 0.000 2.312 57 R HA 0.486 4.823 4.340 -0.005 0.000 0.311 57 R C -0.649 175.657 176.300 0.009 0.000 1.004 57 R CA -0.434 55.580 56.100 -0.143 0.000 0.902 57 R CB 1.645 31.598 30.300 -0.578 0.000 1.073 57 R HN 0.895 nan 8.270 nan 0.000 0.457 58 Q N 3.329 123.152 119.800 0.037 0.000 2.314 58 Q HA 0.242 4.580 4.340 -0.005 0.000 0.259 58 Q C -1.519 174.474 176.000 -0.013 0.000 0.951 58 Q CA -0.527 55.319 55.803 0.072 0.000 0.909 58 Q CB 0.825 29.607 28.738 0.073 0.000 1.236 58 Q HN 0.490 nan 8.270 nan 0.000 0.444 59 Y N 1.823 122.186 120.300 0.105 0.000 2.393 59 Y HA 0.409 4.957 4.550 -0.004 0.000 0.341 59 Y C -0.284 175.658 175.900 0.069 0.000 0.988 59 Y CA -0.916 57.248 58.100 0.106 0.000 1.078 59 Y CB 1.694 40.204 38.460 0.083 0.000 1.203 59 Y HN 0.575 nan 8.280 nan 0.000 0.453 60 D N 1.220 121.744 120.400 0.206 0.000 2.299 60 D HA 0.251 4.888 4.640 -0.005 0.000 0.243 60 D C -0.424 175.941 176.300 0.108 0.000 0.982 60 D CA -0.567 53.507 54.000 0.124 0.000 0.924 60 D CB 1.665 42.514 40.800 0.082 0.000 1.238 60 D HN 0.490 nan 8.370 nan 0.000 0.484 61 Q N 0.010 119.855 119.800 0.076 0.000 2.453 61 Q HA -0.149 4.188 4.340 -0.005 0.000 0.294 61 Q C -0.989 175.046 176.000 0.059 0.000 1.295 61 Q CA 0.431 56.269 55.803 0.058 0.000 0.853 61 Q CB -0.913 27.855 28.738 0.051 0.000 1.193 61 Q HN 0.342 nan 8.270 nan 0.000 0.461 62 I N 1.263 121.868 120.570 0.059 0.000 2.325 62 I HA 0.282 4.450 4.170 -0.005 0.000 0.291 62 I C -1.840 174.291 176.117 0.024 0.000 1.019 62 I CA -2.388 58.935 61.300 0.039 0.000 1.302 62 I CB 0.735 38.751 38.000 0.027 0.000 1.401 62 I HN -0.006 nan 8.210 nan 0.000 0.485 63 P HA 0.208 nan 4.420 nan 0.000 0.268 63 P C -0.585 176.719 177.300 0.006 0.000 1.204 63 P CA 0.115 63.223 63.100 0.013 0.000 0.768 63 P CB 0.534 32.240 31.700 0.010 0.000 0.842 64 I N 0.524 121.101 120.570 0.012 0.000 2.656 64 I HA 0.388 4.556 4.170 -0.005 0.000 0.292 64 I C -0.137 175.993 176.117 0.021 0.000 1.144 64 I CA -0.964 60.342 61.300 0.010 0.000 1.038 64 I CB 1.718 39.725 38.000 0.011 0.000 1.244 64 I HN 0.364 nan 8.210 nan 0.000 0.420 65 E N 3.185 123.397 120.200 0.020 0.000 2.151 65 E HA 0.691 5.039 4.350 -0.005 0.000 0.275 65 E C -1.431 175.193 176.600 0.040 0.000 0.936 65 E CA -0.534 55.886 56.400 0.034 0.000 0.777 65 E CB 1.650 31.366 29.700 0.025 0.000 1.108 65 E HN 0.694 nan 8.360 nan 0.000 0.401 66 I N 3.906 124.514 120.570 0.064 0.000 2.439 66 I HA 0.151 4.319 4.170 -0.005 0.000 0.283 66 I C -0.042 176.131 176.117 0.093 0.000 1.023 66 I CA -0.726 60.606 61.300 0.054 0.000 1.100 66 I CB 1.527 39.543 38.000 0.027 0.000 1.238 66 I HN 0.726 nan 8.210 nan 0.000 0.445 67 C N 5.718 125.064 119.300 0.077 0.000 4.235 67 C HA -0.184 4.273 4.460 -0.005 0.000 0.301 67 C C 1.595 176.702 174.990 0.196 0.000 1.409 67 C CA 0.861 59.939 59.018 0.101 0.000 2.024 67 C CB -2.214 25.567 27.740 0.067 0.000 1.286 67 C HN 1.360 nan 8.230 nan 0.000 0.746 68 G N -0.216 108.664 108.800 0.134 0.000 2.195 68 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.246 68 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.246 68 G C -0.333 174.560 174.900 -0.012 0.000 0.984 68 G CA 0.652 45.788 45.100 0.061 0.000 0.633 68 G HN 1.081 nan 8.290 nan 0.000 0.525 69 H N 0.983 120.055 119.070 0.003 0.000 2.476 69 H HA 0.668 5.221 4.556 -0.005 0.000 0.328 69 H C 0.546 175.876 175.328 0.004 0.000 1.073 69 H CA 0.436 56.486 56.048 0.004 0.000 1.229 69 H CB 1.245 31.010 29.762 0.005 0.000 1.432 69 H HN 0.595 nan 8.280 nan 0.000 0.477 70 K N 1.752 122.198 120.400 0.077 0.000 2.276 70 K HA 0.756 5.073 4.320 -0.005 0.000 0.283 70 K C -0.178 176.457 176.600 0.058 0.000 1.044 70 K CA -0.060 56.256 56.287 0.050 0.000 0.944 70 K CB 0.504 33.016 32.500 0.020 0.000 1.012 70 K HN 0.812 nan 8.250 nan 0.000 0.472 71 A N 1.576 124.424 122.820 0.046 0.000 2.527 71 A HA 0.919 5.236 4.320 -0.005 0.000 0.293 71 A C -1.089 176.512 177.584 0.029 0.000 1.117 71 A CA -0.715 51.346 52.037 0.039 0.000 0.723 71 A CB 1.179 20.202 19.000 0.039 0.000 1.313 71 A HN 0.730 nan 8.150 nan 0.000 0.411 72 I N 0.316 120.903 120.570 0.028 0.000 2.534 72 I HA 0.680 4.847 4.170 -0.005 0.000 0.288 72 I C 0.384 176.519 176.117 0.030 0.000 1.077 72 I CA -0.152 61.165 61.300 0.028 0.000 1.051 72 I CB 2.384 40.399 38.000 0.026 0.000 1.234 72 I HN 1.037 nan 8.210 nan 0.000 0.425 73 G N 2.935 111.756 108.800 0.034 0.000 2.428 73 G HA2 0.347 4.304 3.960 -0.005 0.000 0.304 73 G HA3 0.347 4.304 3.960 -0.005 0.000 0.304 73 G C -1.403 173.527 174.900 0.051 0.000 1.303 73 G CA -0.513 44.610 45.100 0.039 0.000 0.825 73 G HN 0.329 nan 8.290 nan 0.000 0.484 74 T N 0.133 114.720 114.554 0.055 0.000 2.869 74 T HA 0.535 4.883 4.350 -0.005 0.000 0.295 74 T C -0.329 174.416 174.700 0.075 0.000 0.987 74 T CA 0.042 62.187 62.100 0.075 0.000 1.109 74 T CB 1.247 70.156 68.868 0.067 0.000 0.932 74 T HN 0.582 nan 8.240 nan 0.000 0.518 75 V N 5.179 125.158 119.914 0.108 0.000 2.525 75 V HA 0.417 4.534 4.120 -0.005 0.000 0.299 75 V C -0.299 175.887 176.094 0.154 0.000 1.034 75 V CA -0.861 61.493 62.300 0.091 0.000 0.863 75 V CB 1.626 33.474 31.823 0.042 0.000 0.999 75 V HN 0.707 nan 8.190 nan 0.000 0.423 76 L N 4.959 126.245 121.223 0.105 0.000 2.343 76 L HA 0.750 5.088 4.340 -0.005 0.000 0.275 76 L C -0.634 176.280 176.870 0.075 0.000 1.056 76 L CA -0.803 54.103 54.840 0.109 0.000 0.804 76 L CB 1.771 43.871 42.059 0.069 0.000 1.203 76 L HN 0.328 nan 8.230 nan 0.000 0.440 77 V N 1.436 121.397 119.914 0.078 0.000 2.577 77 V HA 0.923 5.040 4.120 -0.005 0.000 0.303 77 V C 0.195 176.278 176.094 -0.018 0.000 1.042 77 V CA -0.252 62.059 62.300 0.017 0.000 0.872 77 V CB 1.501 33.328 31.823 0.006 0.000 0.998 77 V HN 1.021 nan 8.190 nan 0.000 0.423 78 G N 4.919 113.703 108.800 -0.026 0.000 2.340 78 G HA2 0.481 4.438 3.960 -0.005 0.000 0.299 78 G HA3 0.481 4.438 3.960 -0.005 0.000 0.299 78 G C -3.193 171.694 174.900 -0.021 0.000 1.291 78 G CA -0.570 44.512 45.100 -0.030 0.000 0.841 78 G HN 0.394 nan 8.290 nan 0.000 0.500 79 P HA 0.205 nan 4.420 nan 0.000 0.235 79 P C 0.080 177.377 177.300 -0.005 0.000 1.765 79 P CA 0.376 63.470 63.100 -0.010 0.000 1.034 79 P CB -0.008 31.689 31.700 -0.006 0.000 1.984 80 T N 1.962 116.512 114.554 -0.007 0.000 2.907 80 T HA 0.396 4.744 4.350 -0.005 0.000 0.284 80 T C -1.486 173.210 174.700 -0.007 0.000 1.004 80 T CA -2.100 59.997 62.100 -0.005 0.000 1.063 80 T CB 0.843 69.709 68.868 -0.004 0.000 0.992 80 T HN 0.024 nan 8.240 nan 0.000 0.483 81 P HA 0.352 nan 4.420 nan 0.000 0.249 81 P C -0.530 176.765 177.300 -0.008 0.000 1.229 81 P CA 0.018 63.113 63.100 -0.008 0.000 0.788 81 P CB 0.184 31.880 31.700 -0.008 0.000 1.072 82 A N -0.254 122.561 122.820 -0.008 0.000 2.566 82 A HA 0.467 4.784 4.320 -0.005 0.000 0.297 82 A C -0.921 176.658 177.584 -0.008 0.000 1.059 82 A CA -0.712 51.320 52.037 -0.008 0.000 0.691 82 A CB 0.702 19.697 19.000 -0.007 0.000 1.282 82 A HN -0.187 nan 8.150 nan 0.000 0.401 83 N N 2.033 120.728 118.700 -0.009 0.000 2.468 83 N HA 0.358 5.095 4.740 -0.005 0.000 0.265 83 N C -0.225 175.281 175.510 -0.006 0.000 1.199 83 N CA 0.392 53.437 53.050 -0.009 0.000 0.928 83 N CB 0.515 38.996 38.487 -0.011 0.000 1.059 83 N HN 0.716 nan 8.380 nan 0.000 0.467 84 I N -0.553 120.014 120.570 -0.005 0.000 2.582 84 I HA 0.463 4.630 4.170 -0.005 0.000 0.292 84 I C -0.904 175.212 176.117 -0.001 0.000 1.066 84 I CA -0.923 60.375 61.300 -0.003 0.000 1.053 84 I CB 1.904 39.902 38.000 -0.003 0.000 1.241 84 I HN 0.053 nan 8.210 nan 0.000 0.421 85 I N 5.476 126.044 120.570 -0.003 0.000 2.297 85 I HA 0.460 4.627 4.170 -0.005 0.000 0.291 85 I C 0.972 177.088 176.117 -0.001 0.000 1.033 85 I CA 0.056 61.355 61.300 -0.002 0.000 1.253 85 I CB 0.460 38.457 38.000 -0.005 0.000 1.396 85 I HN 0.850 nan 8.210 nan 0.000 0.476 86 G N 5.727 114.530 108.800 0.004 0.000 2.532 86 G HA2 0.377 4.334 3.960 -0.005 0.000 0.291 86 G HA3 0.377 4.334 3.960 -0.005 0.000 0.291 86 G C 0.839 175.742 174.900 0.004 0.000 1.349 86 G CA -0.522 44.581 45.100 0.005 0.000 1.038 86 G HN 0.563 nan 8.290 nan 0.000 0.518 87 R N 0.115 120.619 120.500 0.006 0.000 2.148 87 R HA -0.107 4.230 4.340 -0.005 0.000 0.227 87 R C 2.420 178.724 176.300 0.007 0.000 1.103 87 R CA 1.251 57.354 56.100 0.005 0.000 0.983 87 R CB -0.155 30.149 30.300 0.006 0.000 0.874 87 R HN 0.699 nan 8.270 nan 0.000 0.451 88 N N 1.245 119.952 118.700 0.012 0.000 2.205 88 N HA -0.205 4.532 4.740 -0.005 0.000 0.186 88 N C 1.529 177.047 175.510 0.014 0.000 1.015 88 N CA 1.501 54.560 53.050 0.015 0.000 0.862 88 N CB -0.235 38.266 38.487 0.022 0.000 0.986 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.227 121.002 121.223 0.010 0.000 2.357 89 L HA 0.210 4.547 4.340 -0.005 0.000 0.211 89 L C 2.436 179.304 176.870 -0.003 0.000 1.075 89 L CA -0.006 54.838 54.840 0.008 0.000 0.830 89 L CB -0.119 41.946 42.059 0.009 0.000 0.996 89 L HN -0.014 nan 8.230 nan 0.000 0.467 90 L N 0.050 121.268 121.223 -0.008 0.000 2.079 90 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 90 L C 2.808 179.666 176.870 -0.021 0.000 1.081 90 L CA 1.992 56.820 54.840 -0.021 0.000 0.752 90 L CB -1.116 40.932 42.059 -0.018 0.000 0.896 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.655 110.894 114.554 -0.008 0.000 2.759 91 T HA -0.222 4.125 4.350 -0.005 0.000 0.269 91 T C 1.859 176.558 174.700 -0.002 0.000 1.042 91 T CA 0.881 62.978 62.100 -0.005 0.000 1.140 91 T CB -0.281 68.588 68.868 0.002 0.000 0.864 91 T HN 0.229 nan 8.240 nan 0.000 0.455 92 Q N 1.428 121.230 119.800 0.003 0.000 2.170 92 Q HA 0.052 4.389 4.340 -0.005 0.000 0.203 92 Q C 2.342 178.353 176.000 0.019 0.000 0.976 92 Q CA 1.247 57.058 55.803 0.014 0.000 0.858 92 Q CB -0.484 28.265 28.738 0.020 0.000 0.907 92 Q HN 0.928 nan 8.270 nan 0.000 0.433 93 I N -4.713 115.852 120.570 -0.009 0.000 3.928 93 I HA 0.420 4.587 4.170 -0.005 0.000 0.335 93 I C 0.714 176.788 176.117 -0.071 0.000 1.325 93 I CA 0.441 61.718 61.300 -0.038 0.000 1.107 93 I CB 0.116 38.031 38.000 -0.142 0.000 1.014 93 I HN 0.110 nan 8.210 nan 0.000 0.400 94 G N 1.679 110.459 108.800 -0.033 0.000 2.160 94 G HA2 -0.303 3.655 3.960 -0.005 0.000 0.244 94 G HA3 -0.303 3.655 3.960 -0.005 0.000 0.244 94 G C 0.169 175.042 174.900 -0.045 0.000 1.022 94 G CA 0.087 45.172 45.100 -0.025 0.000 0.741 94 G HN 0.619 nan 8.290 nan 0.000 0.508 95 C N 2.146 121.413 119.300 -0.055 0.000 2.514 95 C HA 0.824 5.281 4.460 -0.005 0.000 0.392 95 C C 1.155 176.128 174.990 -0.028 0.000 1.294 95 C CA 0.676 59.663 59.018 -0.053 0.000 1.957 95 C CB -0.359 27.344 27.740 -0.061 0.000 2.541 95 C HN 1.070 nan 8.230 nan 0.000 0.569 96 T N 4.692 119.233 114.554 -0.022 0.000 2.916 96 T HA 0.634 4.981 4.350 -0.005 0.000 0.292 96 T C -0.745 173.955 174.700 0.000 0.000 1.055 96 T CA -0.800 61.292 62.100 -0.012 0.000 1.009 96 T CB 1.074 69.931 68.868 -0.017 0.000 1.118 96 T HN 0.630 nan 8.240 nan 0.000 0.497 97 L N 2.155 123.387 121.223 0.014 0.000 2.307 97 L HA 0.551 4.888 4.340 -0.005 0.000 0.282 97 L C 0.144 177.031 176.870 0.030 0.000 1.051 97 L CA -0.800 54.069 54.840 0.049 0.000 0.804 97 L CB 0.938 43.053 42.059 0.094 0.000 1.197 97 L HN 0.690 nan 8.230 nan 0.000 0.431 98 N N 3.796 122.532 118.700 0.061 0.000 2.310 98 N HA 0.617 5.354 4.740 -0.005 0.000 0.292 98 N C -1.249 174.334 175.510 0.122 0.000 1.049 98 N CA -0.326 52.720 53.050 -0.007 0.000 0.849 98 N CB 2.763 41.244 38.487 -0.010 0.000 1.532 98 N HN 0.434 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574