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 1t7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 1.719 121.533 119.800 0.023 0.000 2.303 2 Q HA 0.610 5.046 4.340 0.159 0.000 0.257 2 Q C -0.997 175.021 176.000 0.030 0.000 0.941 2 Q CA -0.602 55.216 55.803 0.024 0.000 0.931 2 Q CB 0.836 29.594 28.738 0.032 0.000 1.215 2 Q HN 0.419 nan 8.270 nan 0.000 0.437 3 I N 4.244 124.826 120.570 0.021 0.000 2.362 3 I HA 0.260 4.526 4.170 0.159 0.000 0.289 3 I C 0.408 176.535 176.117 0.017 0.000 0.994 3 I CA -0.799 60.515 61.300 0.023 0.000 1.158 3 I CB 1.749 39.752 38.000 0.006 0.000 1.315 3 I HN 0.714 nan 8.210 nan 0.000 0.451 4 T N 3.709 118.293 114.554 0.051 0.000 2.816 4 T HA 0.468 4.914 4.350 0.159 0.000 0.282 4 T C 0.453 175.108 174.700 -0.074 0.000 0.993 4 T CA -0.631 61.486 62.100 0.029 0.000 0.994 4 T CB 1.332 70.348 68.868 0.247 0.000 1.025 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.032 121.002 121.223 -0.314 0.000 2.965 5 L HA 0.325 4.761 4.340 0.159 0.000 0.254 5 L C 0.818 177.473 176.870 -0.358 0.000 1.220 5 L CA -0.575 54.080 54.840 -0.309 0.000 1.023 5 L CB -0.314 41.559 42.059 -0.311 0.000 1.355 5 L HN 0.766 nan 8.230 nan 0.000 0.545 6 W N 0.883 122.177 121.300 -0.011 0.000 2.595 6 W HA 0.023 4.779 4.660 0.161 0.000 0.257 6 W C 0.910 177.423 176.519 -0.011 0.000 1.267 6 W CA 0.156 57.495 57.345 -0.011 0.000 1.300 6 W CB 0.055 29.510 29.460 -0.007 0.000 1.120 6 W HN -0.008 nan 8.180 nan 0.000 0.618 7 K N -0.233 120.250 120.400 0.139 0.000 2.443 7 K HA 0.419 4.835 4.320 0.159 0.000 0.251 7 K C -0.289 176.325 176.600 0.024 0.000 0.972 7 K CA -1.253 55.084 56.287 0.082 0.000 0.833 7 K CB 1.881 34.436 32.500 0.091 0.000 1.317 7 K HN -0.355 nan 8.250 nan 0.000 0.441 8 R N 2.349 122.857 120.500 0.013 0.000 2.502 8 R HA 0.025 4.460 4.340 0.159 0.000 0.292 8 R C -1.965 174.332 176.300 -0.004 0.000 0.998 8 R CA -0.962 55.134 56.100 -0.007 0.000 1.056 8 R CB -0.014 30.282 30.300 -0.006 0.000 0.939 8 R HN 0.278 nan 8.270 nan 0.000 0.411 9 P HA 0.014 nan 4.420 nan 0.000 0.256 9 P C -0.755 176.539 177.300 -0.009 0.000 1.688 9 P CA 0.347 63.440 63.100 -0.012 0.000 1.162 9 P CB 0.157 31.841 31.700 -0.026 0.000 1.870 10 L N 3.484 124.706 121.223 -0.001 0.000 2.325 10 L HA 0.557 4.992 4.340 0.159 0.000 0.279 10 L C 0.813 177.684 176.870 0.003 0.000 1.054 10 L CA -0.898 53.942 54.840 -0.001 0.000 0.804 10 L CB 1.772 43.832 42.059 0.001 0.000 1.200 10 L HN 0.135 nan 8.230 nan 0.000 0.436 11 V N -0.953 118.962 119.914 0.001 0.000 3.078 11 V HA 0.602 4.817 4.120 0.159 0.000 0.311 11 V C -0.276 175.821 176.094 0.005 0.000 1.138 11 V CA -0.610 61.694 62.300 0.006 0.000 1.007 11 V CB 1.965 33.792 31.823 0.007 0.000 1.045 11 V HN 0.655 nan 8.190 nan 0.000 0.432 12 T N 4.673 119.232 114.554 0.009 0.000 2.771 12 T HA 0.697 5.142 4.350 0.159 0.000 0.291 12 T C 0.003 174.708 174.700 0.008 0.000 0.954 12 T CA 0.007 62.110 62.100 0.006 0.000 1.045 12 T CB 0.548 69.420 68.868 0.007 0.000 0.917 12 T HN 0.961 nan 8.240 nan 0.000 0.484 13 I N 0.313 120.884 120.570 0.002 0.000 2.797 13 I HA 0.785 5.051 4.170 0.159 0.000 0.307 13 I C -0.431 175.684 176.117 -0.004 0.000 1.033 13 I CA -1.469 59.832 61.300 0.002 0.000 1.071 13 I CB 2.176 40.174 38.000 -0.003 0.000 1.255 13 I HN 0.388 nan 8.210 nan 0.000 0.445 14 R N 5.657 126.155 120.500 -0.003 0.000 2.480 14 R HA 0.751 5.186 4.340 0.159 0.000 0.306 14 R C -1.380 174.912 176.300 -0.014 0.000 0.958 14 R CA -0.659 55.436 56.100 -0.009 0.000 0.861 14 R CB 1.592 31.889 30.300 -0.005 0.000 1.171 14 R HN 0.886 nan 8.270 nan 0.000 0.445 15 I N 1.025 121.581 120.570 -0.024 0.000 2.529 15 I HA 0.512 4.778 4.170 0.159 0.000 0.284 15 I C 0.190 176.283 176.117 -0.040 0.000 1.088 15 I CA -0.690 60.590 61.300 -0.034 0.000 1.062 15 I CB 2.011 39.982 38.000 -0.048 0.000 1.218 15 I HN 0.763 nan 8.210 nan 0.000 0.442 16 G N 3.764 112.543 108.800 -0.034 0.000 2.298 16 G HA2 0.048 4.103 3.960 0.159 0.000 0.287 16 G HA3 0.048 4.103 3.960 0.159 0.000 0.287 16 G C 1.043 175.928 174.900 -0.025 0.000 1.075 16 G CA 0.312 45.392 45.100 -0.033 0.000 0.960 16 G HN 2.296 nan 8.290 nan 0.000 0.502 17 G N -1.517 107.272 108.800 -0.019 0.000 2.205 17 G HA2 -0.309 3.747 3.960 0.159 0.000 0.269 17 G HA3 -0.309 3.747 3.960 0.159 0.000 0.269 17 G C 0.391 175.281 174.900 -0.016 0.000 0.977 17 G CA 1.635 46.726 45.100 -0.015 0.000 0.652 17 G HN 1.412 nan 8.290 nan 0.000 0.539 18 Q N -0.543 119.244 119.800 -0.022 0.000 2.274 18 Q HA 0.715 5.150 4.340 0.159 0.000 0.260 18 Q C -0.180 175.808 176.000 -0.020 0.000 0.974 18 Q CA -0.901 54.889 55.803 -0.022 0.000 0.876 18 Q CB 0.837 29.557 28.738 -0.030 0.000 1.297 18 Q HN 0.308 nan 8.270 nan 0.000 0.446 19 L N 3.761 124.974 121.223 -0.016 0.000 2.280 19 L HA 0.536 4.972 4.340 0.159 0.000 0.287 19 L C -0.367 176.494 176.870 -0.015 0.000 1.023 19 L CA -0.436 54.397 54.840 -0.013 0.000 0.819 19 L CB 1.215 43.268 42.059 -0.009 0.000 1.212 19 L HN 0.530 nan 8.230 nan 0.000 0.420 20 K N 2.046 122.436 120.400 -0.016 0.000 2.352 20 K HA 0.496 4.912 4.320 0.159 0.000 0.240 20 K C -0.978 175.615 176.600 -0.012 0.000 1.017 20 K CA -0.870 55.407 56.287 -0.017 0.000 0.851 20 K CB 2.727 35.213 32.500 -0.024 0.000 1.261 20 K HN 0.417 nan 8.250 nan 0.000 0.451 21 E N 0.570 120.763 120.200 -0.012 0.000 2.166 21 E HA 0.532 4.978 4.350 0.159 0.000 0.275 21 E C -1.659 174.934 176.600 -0.012 0.000 0.941 21 E CA -0.587 55.807 56.400 -0.009 0.000 0.784 21 E CB 1.529 31.225 29.700 -0.007 0.000 1.115 21 E HN 0.613 nan 8.360 nan 0.000 0.399 22 A N 3.760 126.574 122.820 -0.010 0.000 2.556 22 A HA 0.555 4.971 4.320 0.159 0.000 0.294 22 A C -1.776 175.800 177.584 -0.012 0.000 1.091 22 A CA -0.762 51.267 52.037 -0.013 0.000 0.704 22 A CB 1.298 20.290 19.000 -0.014 0.000 1.300 22 A HN 0.567 nan 8.150 nan 0.000 0.406 23 L N 1.490 122.704 121.223 -0.016 0.000 2.275 23 L HA 0.531 4.967 4.340 0.159 0.000 0.288 23 L C -0.718 176.139 176.870 -0.021 0.000 1.046 23 L CA -0.291 54.538 54.840 -0.018 0.000 0.805 23 L CB 0.784 42.830 42.059 -0.021 0.000 1.193 23 L HN 0.595 nan 8.230 nan 0.000 0.426 24 L N 5.029 126.239 121.223 -0.022 0.000 2.485 24 L HA 0.211 4.646 4.340 0.159 0.000 0.279 24 L C -0.375 176.477 176.870 -0.031 0.000 1.124 24 L CA 0.068 54.892 54.840 -0.026 0.000 0.888 24 L CB 0.043 42.086 42.059 -0.027 0.000 1.217 24 L HN 0.600 nan 8.230 nan 0.000 0.464 25 D N 2.182 122.564 120.400 -0.030 0.000 2.464 25 D HA 0.103 4.839 4.640 0.159 0.000 0.243 25 D C 1.202 177.482 176.300 -0.033 0.000 1.104 25 D CA -0.422 53.558 54.000 -0.034 0.000 0.883 25 D CB 1.400 42.180 40.800 -0.033 0.000 1.050 25 D HN 0.560 nan 8.370 nan 0.000 0.524 26 T N -0.236 114.296 114.554 -0.037 0.000 3.072 26 T HA 0.040 4.486 4.350 0.159 0.000 0.266 26 T C 1.705 176.386 174.700 -0.033 0.000 1.127 26 T CA 0.593 62.673 62.100 -0.032 0.000 1.107 26 T CB 0.110 68.958 68.868 -0.033 0.000 0.910 26 T HN 0.294 nan 8.240 nan 0.000 0.513 27 G N 0.696 109.474 108.800 -0.038 0.000 2.880 27 G HA2 0.480 4.536 3.960 0.159 0.000 0.209 27 G HA3 0.480 4.536 3.960 0.159 0.000 0.209 27 G C 0.489 175.366 174.900 -0.037 0.000 1.157 27 G CA 0.058 45.135 45.100 -0.039 0.000 0.779 27 G HN 0.809 nan 8.290 nan 0.000 0.539 28 A N 0.461 123.260 122.820 -0.035 0.000 2.276 28 A HA 0.516 4.932 4.320 0.159 0.000 0.316 28 A C 0.708 178.277 177.584 -0.025 0.000 1.229 28 A CA -0.506 51.510 52.037 -0.034 0.000 0.851 28 A CB 0.831 19.811 19.000 -0.034 0.000 1.165 28 A HN 0.116 nan 8.150 nan 0.000 0.513 29 D N 1.021 121.407 120.400 -0.024 0.000 2.183 29 D HA -0.041 4.695 4.640 0.159 0.000 0.203 29 D C -0.242 176.054 176.300 -0.008 0.000 0.969 29 D CA 1.225 55.216 54.000 -0.014 0.000 0.842 29 D CB 0.358 41.152 40.800 -0.011 0.000 0.957 29 D HN 0.600 nan 8.370 nan 0.000 0.484 30 D N 0.098 120.492 120.400 -0.010 0.000 2.414 30 D HA 0.227 4.963 4.640 0.159 0.000 0.241 30 D C -0.345 175.952 176.300 -0.005 0.000 1.008 30 D CA -0.301 53.698 54.000 -0.002 0.000 1.001 30 D CB 1.826 42.628 40.800 0.004 0.000 1.277 30 D HN -0.288 nan 8.370 nan 0.000 0.538 31 T N 0.686 115.242 114.554 0.003 0.000 2.743 31 T HA 0.410 4.855 4.350 0.159 0.000 0.293 31 T C -0.130 174.572 174.700 0.002 0.000 0.945 31 T CA -0.416 61.684 62.100 0.000 0.000 1.030 31 T CB 0.664 69.535 68.868 0.006 0.000 0.912 31 T HN 0.032 nan 8.240 nan 0.000 0.483 32 V N 5.791 125.700 119.914 -0.008 0.000 2.483 32 V HA 0.520 4.736 4.120 0.159 0.000 0.297 32 V C -0.289 175.794 176.094 -0.017 0.000 1.027 32 V CA -0.883 61.411 62.300 -0.009 0.000 0.855 32 V CB 1.499 33.312 31.823 -0.017 0.000 0.995 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 2.859 124.071 121.223 -0.020 0.000 2.330 33 L HA 0.610 5.045 4.340 0.159 0.000 0.271 33 L C 0.468 177.316 176.870 -0.037 0.000 1.013 33 L CA -0.801 54.020 54.840 -0.032 0.000 0.816 33 L CB 2.033 44.066 42.059 -0.044 0.000 1.287 33 L HN 0.592 nan 8.230 nan 0.000 0.435 34 E N 0.481 120.657 120.200 -0.038 0.000 2.428 34 E HA 0.004 4.449 4.350 0.159 0.000 0.257 34 E C -0.599 175.971 176.600 -0.050 0.000 1.197 34 E CA -0.322 56.054 56.400 -0.039 0.000 0.974 34 E CB 0.441 30.121 29.700 -0.034 0.000 0.976 34 E HN 0.372 nan 8.360 nan 0.000 0.463 35 E N 1.034 121.205 120.200 -0.050 0.000 2.529 35 E HA 0.010 4.455 4.350 0.159 0.000 0.259 35 E C -0.366 176.195 176.600 -0.064 0.000 0.966 35 E CA 0.947 57.311 56.400 -0.060 0.000 0.937 35 E CB 0.138 29.808 29.700 -0.051 0.000 0.923 35 E HN 0.336 nan 8.360 nan 0.000 0.468 36 M N 0.778 120.328 119.600 -0.083 0.000 2.895 36 M HA 0.398 4.973 4.480 0.159 0.000 0.271 36 M C -1.531 174.704 176.300 -0.109 0.000 1.174 36 M CA -0.868 54.380 55.300 -0.088 0.000 0.816 36 M CB 1.532 34.075 32.600 -0.096 0.000 1.647 36 M HN 0.096 nan 8.290 nan 0.000 0.506 37 N N 1.179 119.823 118.700 -0.093 0.000 2.439 37 N HA 0.665 5.501 4.740 0.159 0.000 0.249 37 N C -1.562 173.865 175.510 -0.138 0.000 1.003 37 N CA -0.483 52.518 53.050 -0.082 0.000 0.942 37 N CB 1.342 39.811 38.487 -0.030 0.000 1.115 37 N HN 0.398 nan 8.380 nan 0.000 0.505 38 L N 3.203 124.282 121.223 -0.240 0.000 2.342 38 L HA 0.631 5.067 4.340 0.159 0.000 0.271 38 L C -1.906 174.924 176.870 -0.066 0.000 1.008 38 L CA -1.962 52.669 54.840 -0.348 0.000 0.818 38 L CB 1.808 43.292 42.059 -0.958 0.000 1.296 38 L HN 0.345 nan 8.230 nan 0.000 0.427 39 P HA 0.455 nan 4.420 nan 0.000 0.277 39 P C -0.227 177.224 177.300 0.252 0.000 1.240 39 P CA 0.123 63.300 63.100 0.130 0.000 0.798 39 P CB 1.604 33.344 31.700 0.067 0.000 0.979 40 G N -0.962 107.988 108.800 0.251 0.000 2.497 40 G HA2 0.319 4.375 3.960 0.159 0.000 0.686 40 G HA3 0.319 4.375 3.960 0.159 0.000 0.686 40 G C -0.559 174.482 174.900 0.236 0.000 1.288 40 G CA -0.442 44.801 45.100 0.239 0.000 0.899 40 G HN 0.671 nan 8.290 nan 0.000 0.608 41 R N 0.038 120.596 120.500 0.096 0.000 2.298 41 R HA 0.633 5.068 4.340 0.159 0.000 0.310 41 R C 0.509 176.758 176.300 -0.085 0.000 1.068 41 R CA 0.545 56.615 56.100 -0.050 0.000 0.957 41 R CB 0.201 30.451 30.300 -0.084 0.000 1.003 41 R HN 1.711 nan 8.270 nan 0.000 0.454 42 W N -0.514 120.622 121.300 -0.274 0.000 2.719 42 W HA 0.802 5.550 4.660 0.146 0.000 0.352 42 W C -0.475 175.886 176.519 -0.263 0.000 1.085 42 W CA -0.830 56.225 57.345 -0.484 0.000 1.187 42 W CB 0.872 29.728 29.460 -1.007 0.000 1.417 42 W HN 0.793 nan 8.180 nan 0.000 0.557 43 K N 1.946 122.385 120.400 0.066 0.000 2.316 43 K HA 0.664 5.080 4.320 0.159 0.000 0.251 43 K C -3.088 173.666 176.600 0.256 0.000 0.934 43 K CA -1.765 54.532 56.287 0.015 0.000 0.802 43 K CB 1.048 33.533 32.500 -0.025 0.000 1.171 43 K HN 0.323 nan 8.250 nan 0.000 0.426 44 P HA 0.461 nan 4.420 nan 0.000 0.271 44 P C -0.430 176.955 177.300 0.142 0.000 1.216 44 P CA -0.087 63.176 63.100 0.271 0.000 0.776 44 P CB 1.099 32.925 31.700 0.211 0.000 0.881 45 K N 1.497 121.971 120.400 0.123 0.000 2.548 45 K HA 0.790 5.205 4.320 0.159 0.000 0.282 45 K C -1.244 175.413 176.600 0.095 0.000 1.006 45 K CA -0.632 55.710 56.287 0.093 0.000 0.892 45 K CB 1.398 33.947 32.500 0.082 0.000 1.499 45 K HN 0.469 nan 8.250 nan 0.000 0.433 46 M N 1.997 121.664 119.600 0.111 0.000 2.327 46 M HA 0.634 5.210 4.480 0.159 0.000 0.298 46 M C -0.690 175.723 176.300 0.188 0.000 1.065 46 M CA -0.979 54.416 55.300 0.157 0.000 0.916 46 M CB 1.569 34.283 32.600 0.189 0.000 1.630 46 M HN 0.767 nan 8.290 nan 0.000 0.442 47 I N -0.744 119.900 120.570 0.124 0.000 2.846 47 I HA 1.012 5.278 4.170 0.159 0.000 0.307 47 I C -0.094 175.836 176.117 -0.311 0.000 1.053 47 I CA -0.945 60.349 61.300 -0.011 0.000 1.050 47 I CB 2.141 40.112 38.000 -0.048 0.000 1.239 47 I HN 0.659 nan 8.210 nan 0.000 0.439 48 G N 1.532 109.919 108.800 -0.689 0.000 2.415 48 G HA2 0.680 4.736 3.960 0.159 0.000 0.327 48 G HA3 0.680 4.736 3.960 0.159 0.000 0.327 48 G C -0.503 174.054 174.900 -0.572 0.000 1.182 48 G CA -0.578 43.742 45.100 -1.301 0.000 0.924 48 G HN 1.048 nan 8.290 nan 0.000 0.470 49 G N 0.335 108.884 108.800 -0.418 0.000 3.107 49 G HA2 0.427 4.482 3.960 0.159 0.000 0.232 49 G HA3 0.427 4.482 3.960 0.159 0.000 0.232 49 G C 0.915 175.716 174.900 -0.165 0.000 1.339 49 G CA -0.589 44.379 45.100 -0.219 0.000 1.033 49 G HN 0.644 nan 8.290 nan 0.000 0.567 50 I N -0.237 120.273 120.570 -0.100 0.000 2.394 50 I HA 0.025 4.291 4.170 0.159 0.000 0.251 50 I C 2.077 178.167 176.117 -0.046 0.000 1.136 50 I CA 1.631 62.892 61.300 -0.065 0.000 1.425 50 I CB 0.074 38.046 38.000 -0.048 0.000 1.079 50 I HN 0.470 nan 8.210 nan 0.000 0.425 51 G N 0.067 108.840 108.800 -0.044 0.000 3.189 51 G HA2 0.494 4.550 3.960 0.159 0.000 0.225 51 G HA3 0.494 4.550 3.960 0.159 0.000 0.225 51 G C 0.442 175.346 174.900 0.007 0.000 1.159 51 G CA 0.443 45.534 45.100 -0.015 0.000 0.763 51 G HN 0.683 nan 8.290 nan 0.000 0.549 52 G N -0.804 107.987 108.800 -0.014 0.000 2.325 52 G HA2 0.225 4.281 3.960 0.159 0.000 0.285 52 G HA3 0.225 4.281 3.960 0.159 0.000 0.285 52 G C -1.409 173.479 174.900 -0.020 0.000 1.303 52 G CA -1.158 43.990 45.100 0.081 0.000 0.970 52 G HN 0.106 nan 8.290 nan 0.000 0.490 53 F N 0.801 120.752 119.950 0.001 0.000 2.422 53 F HA 0.804 5.337 4.527 0.011 0.000 0.333 53 F C 1.085 176.886 175.800 0.003 0.000 1.095 53 F CA -0.525 57.476 58.000 0.003 0.000 1.038 53 F CB 1.719 40.721 39.000 0.004 0.000 1.156 53 F HN 0.627 nan 8.300 nan 0.000 0.483 54 I N -1.023 119.627 120.570 0.133 0.000 3.002 54 I HA 0.617 4.882 4.170 0.159 0.000 0.310 54 I C -1.259 174.913 176.117 0.091 0.000 1.087 54 I CA -1.203 60.147 61.300 0.084 0.000 1.017 54 I CB 2.373 40.388 38.000 0.025 0.000 1.226 54 I HN 0.360 nan 8.210 nan 0.000 0.443 55 K N 2.688 123.126 120.400 0.064 0.000 2.156 55 K HA 0.674 5.089 4.320 0.159 0.000 0.271 55 K C -0.788 175.829 176.600 0.028 0.000 0.995 55 K CA -0.683 55.640 56.287 0.059 0.000 0.890 55 K CB 2.134 34.666 32.500 0.053 0.000 1.073 55 K HN 0.592 nan 8.250 nan 0.000 0.454 56 V N -0.399 119.533 119.914 0.030 0.000 3.160 56 V HA 0.582 4.798 4.120 0.159 0.000 0.310 56 V C -0.848 175.237 176.094 -0.016 0.000 1.181 56 V CA -1.359 60.939 62.300 -0.003 0.000 1.047 56 V CB 1.945 33.776 31.823 0.013 0.000 1.068 56 V HN 0.675 nan 8.190 nan 0.000 0.441 57 R N 1.488 121.934 120.500 -0.091 0.000 2.338 57 R HA 0.485 4.920 4.340 0.159 0.000 0.317 57 R C -0.727 175.566 176.300 -0.011 0.000 0.968 57 R CA -0.442 55.552 56.100 -0.176 0.000 0.849 57 R CB 1.899 31.789 30.300 -0.684 0.000 1.128 57 R HN 0.891 nan 8.270 nan 0.000 0.448 58 Q N 3.302 123.129 119.800 0.044 0.000 2.278 58 Q HA 0.217 4.653 4.340 0.159 0.000 0.257 58 Q C -1.446 174.531 176.000 -0.038 0.000 0.928 58 Q CA -0.437 55.403 55.803 0.061 0.000 0.932 58 Q CB 0.795 29.577 28.738 0.074 0.000 1.221 58 Q HN 0.503 nan 8.270 nan 0.000 0.434 59 Y N 2.378 122.742 120.300 0.106 0.000 2.341 59 Y HA 0.305 4.951 4.550 0.160 0.000 0.338 59 Y C -0.196 175.746 175.900 0.071 0.000 0.965 59 Y CA -0.822 57.342 58.100 0.107 0.000 1.108 59 Y CB 1.561 40.068 38.460 0.077 0.000 1.180 59 Y HN 0.576 nan 8.280 nan 0.000 0.458 60 D N 2.039 122.550 120.400 0.184 0.000 2.277 60 D HA 0.150 4.886 4.640 0.159 0.000 0.250 60 D C -0.266 176.101 176.300 0.110 0.000 1.032 60 D CA -0.451 53.621 54.000 0.119 0.000 0.947 60 D CB 1.373 42.219 40.800 0.075 0.000 1.159 60 D HN 0.528 nan 8.370 nan 0.000 0.460 61 Q N 0.195 120.042 119.800 0.078 0.000 2.437 61 Q HA -0.168 4.268 4.340 0.159 0.000 0.354 61 Q C -1.114 174.925 176.000 0.064 0.000 1.402 61 Q CA 0.459 56.299 55.803 0.061 0.000 1.020 61 Q CB -0.780 27.989 28.738 0.052 0.000 1.220 61 Q HN 0.307 nan 8.270 nan 0.000 0.368 62 I N 1.633 122.240 120.570 0.063 0.000 2.359 62 I HA 0.353 4.618 4.170 0.159 0.000 0.294 62 I C -2.058 174.073 176.117 0.025 0.000 0.987 62 I CA -2.415 58.911 61.300 0.044 0.000 1.225 62 I CB 1.286 39.307 38.000 0.035 0.000 1.366 62 I HN 0.082 nan 8.210 nan 0.000 0.466 63 P HA 0.443 nan 4.420 nan 0.000 0.282 63 P C -0.686 176.617 177.300 0.005 0.000 1.262 63 P CA -0.041 63.067 63.100 0.012 0.000 0.773 63 P CB 0.756 32.462 31.700 0.011 0.000 0.879 64 I N 1.906 122.482 120.570 0.009 0.000 2.619 64 I HA 0.336 4.601 4.170 0.159 0.000 0.292 64 I C 0.041 176.168 176.117 0.017 0.000 1.100 64 I CA -0.797 60.507 61.300 0.006 0.000 1.043 64 I CB 2.768 40.771 38.000 0.004 0.000 1.239 64 I HN 0.229 nan 8.210 nan 0.000 0.420 65 E N 6.595 126.804 120.200 0.015 0.000 2.133 65 E HA 0.552 4.998 4.350 0.159 0.000 0.274 65 E C -1.367 175.254 176.600 0.034 0.000 0.930 65 E CA -0.570 55.846 56.400 0.026 0.000 0.770 65 E CB 1.443 31.151 29.700 0.013 0.000 1.104 65 E HN 0.466 nan 8.360 nan 0.000 0.403 66 I N 4.708 125.315 120.570 0.062 0.000 2.405 66 I HA 0.189 4.455 4.170 0.159 0.000 0.280 66 I C -0.282 175.899 176.117 0.105 0.000 1.027 66 I CA -0.771 60.565 61.300 0.060 0.000 1.161 66 I CB 1.142 39.168 38.000 0.042 0.000 1.300 66 I HN 0.722 nan 8.210 nan 0.000 0.463 67 C N 5.538 124.886 119.300 0.080 0.000 4.056 67 C HA -0.158 4.397 4.460 0.159 0.000 0.302 67 C C 1.649 176.718 174.990 0.132 0.000 1.356 67 C CA 0.741 59.819 59.018 0.101 0.000 2.074 67 C CB -2.383 25.424 27.740 0.112 0.000 1.328 67 C HN 1.284 nan 8.230 nan 0.000 0.684 68 G N -0.443 108.388 108.800 0.052 0.000 2.184 68 G HA2 -0.255 3.801 3.960 0.159 0.000 0.264 68 G HA3 -0.255 3.801 3.960 0.159 0.000 0.264 68 G C -0.087 174.733 174.900 -0.134 0.000 0.975 68 G CA 0.692 45.769 45.100 -0.038 0.000 0.642 68 G HN 0.909 nan 8.290 nan 0.000 0.536 69 H N 0.492 119.563 119.070 0.001 0.000 2.476 69 H HA 0.345 4.997 4.556 0.160 0.000 0.328 69 H C 0.032 175.360 175.328 0.001 0.000 1.073 69 H CA -0.555 55.494 56.048 0.002 0.000 1.229 69 H CB 1.274 31.037 29.762 0.002 0.000 1.432 69 H HN 0.002 nan 8.280 nan 0.000 0.477 70 K N 1.919 122.366 120.400 0.079 0.000 2.205 70 K HA 0.572 4.988 4.320 0.159 0.000 0.279 70 K C -0.348 176.286 176.600 0.057 0.000 1.027 70 K CA -0.403 55.914 56.287 0.050 0.000 0.932 70 K CB 1.715 34.229 32.500 0.022 0.000 1.032 70 K HN 0.713 nan 8.250 nan 0.000 0.466 71 A N 3.545 126.390 122.820 0.042 0.000 2.539 71 A HA 0.768 5.184 4.320 0.159 0.000 0.296 71 A C -1.004 176.596 177.584 0.027 0.000 1.073 71 A CA -0.771 51.286 52.037 0.034 0.000 0.700 71 A CB 1.129 20.148 19.000 0.031 0.000 1.296 71 A HN 0.637 nan 8.150 nan 0.000 0.405 72 I N 1.501 122.087 120.570 0.026 0.000 2.497 72 I HA 0.621 4.886 4.170 0.159 0.000 0.284 72 I C 0.379 176.514 176.117 0.029 0.000 1.060 72 I CA -0.151 61.165 61.300 0.027 0.000 1.071 72 I CB 1.957 39.973 38.000 0.026 0.000 1.216 72 I HN 0.964 nan 8.210 nan 0.000 0.442 73 G N 3.289 112.110 108.800 0.034 0.000 2.570 73 G HA2 0.391 4.446 3.960 0.159 0.000 0.310 73 G HA3 0.391 4.446 3.960 0.159 0.000 0.310 73 G C -1.163 173.768 174.900 0.052 0.000 1.266 73 G CA -0.413 44.710 45.100 0.038 0.000 0.825 73 G HN 0.270 nan 8.290 nan 0.000 0.483 74 T N 0.269 114.855 114.554 0.053 0.000 2.884 74 T HA 0.495 4.941 4.350 0.159 0.000 0.298 74 T C -0.345 174.398 174.700 0.071 0.000 0.998 74 T CA 0.127 62.270 62.100 0.072 0.000 1.124 74 T CB 1.289 70.193 68.868 0.061 0.000 0.931 74 T HN 0.512 nan 8.240 nan 0.000 0.531 75 V N 4.888 124.865 119.914 0.106 0.000 2.525 75 V HA 0.395 4.611 4.120 0.159 0.000 0.299 75 V C -0.363 175.815 176.094 0.141 0.000 1.034 75 V CA -0.852 61.501 62.300 0.089 0.000 0.863 75 V CB 1.681 33.534 31.823 0.050 0.000 0.999 75 V HN 0.715 nan 8.190 nan 0.000 0.423 76 L N 5.268 126.544 121.223 0.089 0.000 2.289 76 L HA 0.682 5.118 4.340 0.159 0.000 0.285 76 L C -0.565 176.341 176.870 0.060 0.000 1.049 76 L CA -0.755 54.139 54.840 0.089 0.000 0.804 76 L CB 1.770 43.858 42.059 0.048 0.000 1.195 76 L HN 0.322 nan 8.230 nan 0.000 0.428 77 V N 2.236 122.193 119.914 0.071 0.000 2.495 77 V HA 0.940 5.155 4.120 0.159 0.000 0.298 77 V C 0.378 176.454 176.094 -0.031 0.000 1.031 77 V CA -0.181 62.124 62.300 0.009 0.000 0.871 77 V CB 1.404 33.233 31.823 0.010 0.000 0.988 77 V HN 1.013 nan 8.190 nan 0.000 0.432 78 G N 5.040 113.818 108.800 -0.038 0.000 2.340 78 G HA2 0.391 4.446 3.960 0.159 0.000 0.299 78 G HA3 0.391 4.446 3.960 0.159 0.000 0.299 78 G C -3.195 171.685 174.900 -0.033 0.000 1.291 78 G CA -0.575 44.499 45.100 -0.042 0.000 0.841 78 G HN 0.406 nan 8.290 nan 0.000 0.500 79 P HA 0.194 nan 4.420 nan 0.000 0.244 79 P C -0.052 177.235 177.300 -0.021 0.000 1.723 79 P CA 0.626 63.713 63.100 -0.021 0.000 1.110 79 P CB 0.012 31.703 31.700 -0.014 0.000 1.972 80 T N 2.624 117.163 114.554 -0.025 0.000 2.895 80 T HA 0.401 4.847 4.350 0.159 0.000 0.283 80 T C -1.288 173.398 174.700 -0.024 0.000 1.014 80 T CA -2.330 59.754 62.100 -0.026 0.000 1.037 80 T CB 1.090 69.941 68.868 -0.028 0.000 1.006 80 T HN 0.079 nan 8.240 nan 0.000 0.468 81 P HA 0.138 nan 4.420 nan 0.000 0.234 81 P C 0.257 177.545 177.300 -0.020 0.000 1.167 81 P CA 0.500 63.588 63.100 -0.021 0.000 0.763 81 P CB 0.222 31.909 31.700 -0.021 0.000 0.835 82 T N -0.786 113.755 114.554 -0.023 0.000 2.907 82 T HA 0.148 4.593 4.350 0.159 0.000 0.344 82 T C -1.494 173.192 174.700 -0.024 0.000 1.675 82 T CA -0.791 61.296 62.100 -0.022 0.000 1.076 82 T CB 0.402 69.258 68.868 -0.020 0.000 1.483 82 T HN -0.226 nan 8.240 nan 0.000 0.487 83 N N 1.803 120.489 118.700 -0.023 0.000 2.468 83 N HA 0.402 5.238 4.740 0.159 0.000 0.265 83 N C -0.087 175.409 175.510 -0.022 0.000 1.199 83 N CA 0.027 53.063 53.050 -0.023 0.000 0.928 83 N CB 1.218 39.691 38.487 -0.023 0.000 1.059 83 N HN 0.684 nan 8.380 nan 0.000 0.467 84 V N 0.160 120.061 119.914 -0.022 0.000 2.709 84 V HA 0.526 4.742 4.120 0.159 0.000 0.308 84 V C -0.475 175.608 176.094 -0.019 0.000 1.062 84 V CA -1.017 61.270 62.300 -0.022 0.000 0.901 84 V CB 1.976 33.784 31.823 -0.026 0.000 1.003 84 V HN 0.273 nan 8.190 nan 0.000 0.425 85 I N 4.794 125.353 120.570 -0.018 0.000 2.304 85 I HA 0.626 4.891 4.170 0.159 0.000 0.291 85 I C 1.070 177.177 176.117 -0.016 0.000 1.018 85 I CA 0.349 61.640 61.300 -0.014 0.000 1.260 85 I CB 0.729 38.721 38.000 -0.014 0.000 1.390 85 I HN 0.965 nan 8.210 nan 0.000 0.475 86 G N 5.684 114.477 108.800 -0.013 0.000 2.537 86 G HA2 0.366 4.422 3.960 0.159 0.000 0.297 86 G HA3 0.366 4.422 3.960 0.159 0.000 0.297 86 G C 0.910 175.803 174.900 -0.011 0.000 1.310 86 G CA -0.546 44.546 45.100 -0.014 0.000 1.027 86 G HN 0.589 nan 8.290 nan 0.000 0.505 87 R N 0.178 120.671 120.500 -0.011 0.000 2.139 87 R HA -0.162 4.273 4.340 0.159 0.000 0.243 87 R C 2.403 178.701 176.300 -0.003 0.000 1.145 87 R CA 1.567 57.662 56.100 -0.009 0.000 0.976 87 R CB -0.238 30.057 30.300 -0.008 0.000 0.866 87 R HN 0.719 nan 8.270 nan 0.000 0.449 88 N N 1.268 119.968 118.700 0.001 0.000 2.205 88 N HA -0.202 4.634 4.740 0.159 0.000 0.186 88 N C 1.545 177.060 175.510 0.007 0.000 1.015 88 N CA 1.526 54.580 53.050 0.007 0.000 0.862 88 N CB -0.265 38.229 38.487 0.012 0.000 0.986 88 N HN 0.318 nan 8.380 nan 0.000 0.429 89 L N -0.290 120.935 121.223 0.004 0.000 2.425 89 L HA 0.217 4.653 4.340 0.159 0.000 0.215 89 L C 2.469 179.336 176.870 -0.004 0.000 1.065 89 L CA -0.005 54.838 54.840 0.005 0.000 0.842 89 L CB -0.150 41.912 42.059 0.006 0.000 1.033 89 L HN -0.012 nan 8.230 nan 0.000 0.474 90 L N 0.293 121.510 121.223 -0.011 0.000 2.046 90 L HA -0.194 4.242 4.340 0.159 0.000 0.208 90 L C 2.830 179.687 176.870 -0.022 0.000 1.077 90 L CA 2.050 56.876 54.840 -0.022 0.000 0.747 90 L CB -0.954 41.091 42.059 -0.023 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.432 91 T N -3.609 110.939 114.554 -0.011 0.000 2.867 91 T HA -0.218 4.227 4.350 0.159 0.000 0.268 91 T C 1.765 176.463 174.700 -0.003 0.000 1.057 91 T CA 0.940 63.036 62.100 -0.007 0.000 1.136 91 T CB -0.248 68.619 68.868 -0.001 0.000 0.874 91 T HN 0.365 nan 8.240 nan 0.000 0.466 92 Q N 0.911 120.712 119.800 0.002 0.000 2.167 92 Q HA 0.064 4.500 4.340 0.159 0.000 0.202 92 Q C 2.227 178.236 176.000 0.015 0.000 0.970 92 Q CA 1.396 57.206 55.803 0.012 0.000 0.855 92 Q CB -0.378 28.371 28.738 0.018 0.000 0.911 92 Q HN 0.858 nan 8.270 nan 0.000 0.438 93 I N -3.795 116.772 120.570 -0.005 0.000 3.806 93 I HA 0.365 4.631 4.170 0.159 0.000 0.321 93 I C 0.701 176.773 176.117 -0.075 0.000 1.315 93 I CA 0.365 61.649 61.300 -0.027 0.000 1.148 93 I CB -0.186 37.766 38.000 -0.081 0.000 1.028 93 I HN 0.123 nan 8.210 nan 0.000 0.415 94 G N 1.472 110.250 108.800 -0.038 0.000 2.221 94 G HA2 -0.317 3.739 3.960 0.159 0.000 0.265 94 G HA3 -0.317 3.739 3.960 0.159 0.000 0.265 94 G C 0.223 175.090 174.900 -0.055 0.000 1.041 94 G CA 0.164 45.243 45.100 -0.036 0.000 0.807 94 G HN 0.624 nan 8.290 nan 0.000 0.502 95 C N 0.480 119.745 119.300 -0.060 0.000 2.593 95 C HA 0.822 5.378 4.460 0.159 0.000 0.409 95 C C 1.001 175.974 174.990 -0.029 0.000 1.304 95 C CA 0.886 59.870 59.018 -0.056 0.000 2.007 95 C CB 0.768 28.472 27.740 -0.060 0.000 2.614 95 C HN 0.729 nan 8.230 nan 0.000 0.585 96 T N 4.819 119.361 114.554 -0.021 0.000 2.883 96 T HA 0.571 5.016 4.350 0.159 0.000 0.296 96 T C -1.223 173.484 174.700 0.012 0.000 1.117 96 T CA -0.503 61.595 62.100 -0.002 0.000 1.006 96 T CB 0.943 69.811 68.868 -0.001 0.000 1.191 96 T HN 0.651 nan 8.240 nan 0.000 0.508 97 L N 3.590 124.835 121.223 0.037 0.000 2.309 97 L HA 0.631 5.067 4.340 0.159 0.000 0.282 97 L C 0.007 176.952 176.870 0.124 0.000 1.036 97 L CA -0.870 54.016 54.840 0.076 0.000 0.806 97 L CB 1.250 43.364 42.059 0.092 0.000 1.220 97 L HN 0.591 nan 8.230 nan 0.000 0.429 98 N N 3.341 122.136 118.700 0.158 0.000 2.235 98 N HA 0.699 5.535 4.740 0.159 0.000 0.293 98 N C -1.154 174.533 175.510 0.294 0.000 1.083 98 N CA -0.292 52.844 53.050 0.144 0.000 0.801 98 N CB 2.968 41.486 38.487 0.053 0.000 1.559 98 N HN 0.457 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.623 4.527 0.160 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 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