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 2nxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.732 120.544 119.800 0.021 0.000 2.290 2 Q HA 0.672 5.013 4.340 0.001 0.000 0.259 2 Q C -1.036 174.983 176.000 0.032 0.000 0.941 2 Q CA -0.589 55.228 55.803 0.024 0.000 0.912 2 Q CB 0.829 29.587 28.738 0.032 0.000 1.244 2 Q HN 0.385 nan 8.270 nan 0.000 0.441 3 I N 3.997 124.583 120.570 0.026 0.000 2.382 3 I HA 0.269 4.440 4.170 0.001 0.000 0.286 3 I C 0.353 176.493 176.117 0.038 0.000 1.002 3 I CA -0.688 60.631 61.300 0.032 0.000 1.135 3 I CB 1.873 39.881 38.000 0.013 0.000 1.288 3 I HN 0.713 nan 8.210 nan 0.000 0.448 4 T N 3.557 118.159 114.554 0.079 0.000 2.788 4 T HA 0.502 4.853 4.350 0.001 0.000 0.280 4 T C 0.402 175.123 174.700 0.035 0.000 0.984 4 T CA -0.561 61.591 62.100 0.087 0.000 0.972 4 T CB 1.293 70.333 68.868 0.286 0.000 1.039 4 T HN 0.485 nan 8.240 nan 0.000 0.530 5 L N -0.297 120.863 121.223 -0.105 0.000 3.168 5 L HA 0.281 4.621 4.340 0.001 0.000 0.277 5 L C 1.359 178.125 176.870 -0.174 0.000 1.245 5 L CA -0.544 54.202 54.840 -0.156 0.000 1.035 5 L CB 0.050 41.971 42.059 -0.231 0.000 1.399 5 L HN 0.717 nan 8.230 nan 0.000 0.580 6 W N 1.947 123.242 121.300 -0.008 0.000 2.519 6 W HA 0.003 4.658 4.660 -0.009 0.000 0.266 6 W C 1.168 177.681 176.519 -0.009 0.000 1.253 6 W CA 0.581 57.921 57.345 -0.009 0.000 1.274 6 W CB 0.077 29.533 29.460 -0.007 0.000 1.114 6 W HN 0.111 nan 8.180 nan 0.000 0.596 7 K N 0.725 121.231 120.400 0.176 0.000 2.350 7 K HA 0.517 4.837 4.320 0.001 0.000 0.241 7 K C 0.095 176.722 176.600 0.045 0.000 0.994 7 K CA -0.896 55.448 56.287 0.096 0.000 0.839 7 K CB 0.658 33.211 32.500 0.089 0.000 1.244 7 K HN -0.072 nan 8.250 nan 0.000 0.443 8 R N 2.037 122.552 120.500 0.025 0.000 2.537 8 R HA 0.063 4.404 4.340 0.001 0.000 0.281 8 R C -1.867 174.438 176.300 0.009 0.000 0.988 8 R CA -1.085 55.019 56.100 0.006 0.000 1.077 8 R CB 0.304 30.605 30.300 0.003 0.000 0.932 8 R HN 0.512 nan 8.270 nan 0.000 0.409 9 P HA 0.071 nan 4.420 nan 0.000 0.237 9 P C -0.658 176.641 177.300 -0.002 0.000 1.788 9 P CA 0.184 63.284 63.100 -0.000 0.000 1.061 9 P CB 0.051 31.745 31.700 -0.010 0.000 1.967 10 L N 2.959 124.184 121.223 0.004 0.000 2.305 10 L HA 0.490 4.830 4.340 0.001 0.000 0.281 10 L C 0.914 177.787 176.870 0.004 0.000 1.085 10 L CA -0.789 54.052 54.840 0.002 0.000 0.813 10 L CB 1.404 43.465 42.059 0.003 0.000 1.157 10 L HN 0.110 nan 8.230 nan 0.000 0.436 11 V N -0.680 119.234 119.914 0.001 0.000 3.130 11 V HA 0.587 4.708 4.120 0.001 0.000 0.310 11 V C -0.080 176.016 176.094 0.004 0.000 1.158 11 V CA -0.637 61.665 62.300 0.004 0.000 1.029 11 V CB 1.945 33.770 31.823 0.002 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 4.427 118.986 114.554 0.008 0.000 2.832 12 T HA 0.642 4.993 4.350 0.001 0.000 0.296 12 T C 0.029 174.735 174.700 0.009 0.000 0.968 12 T CA 0.220 62.324 62.100 0.007 0.000 1.107 12 T CB 0.371 69.244 68.868 0.009 0.000 0.916 12 T HN 0.957 nan 8.240 nan 0.000 0.517 13 I N 0.385 120.957 120.570 0.003 0.000 2.846 13 I HA 0.809 4.980 4.170 0.001 0.000 0.307 13 I C -0.438 175.679 176.117 -0.000 0.000 1.053 13 I CA -1.535 59.767 61.300 0.004 0.000 1.050 13 I CB 2.158 40.157 38.000 -0.001 0.000 1.239 13 I HN 0.409 nan 8.210 nan 0.000 0.439 14 R N 4.738 125.238 120.500 0.001 0.000 2.480 14 R HA 0.802 5.143 4.340 0.001 0.000 0.306 14 R C -1.766 174.528 176.300 -0.011 0.000 0.958 14 R CA -0.623 55.474 56.100 -0.005 0.000 0.861 14 R CB 1.720 32.020 30.300 -0.001 0.000 1.171 14 R HN 0.921 nan 8.270 nan 0.000 0.445 15 I N 2.983 123.540 120.570 -0.021 0.000 2.722 15 I HA 0.367 4.538 4.170 0.001 0.000 0.292 15 I C 0.306 176.398 176.117 -0.042 0.000 1.267 15 I CA -0.043 61.238 61.300 -0.033 0.000 1.036 15 I CB 2.111 40.085 38.000 -0.043 0.000 1.281 15 I HN 0.882 nan 8.210 nan 0.000 0.423 16 G N 4.596 113.369 108.800 -0.045 0.000 2.321 16 G HA2 -0.130 3.831 3.960 0.001 0.000 0.287 16 G HA3 -0.130 3.831 3.960 0.001 0.000 0.287 16 G C 1.080 175.962 174.900 -0.030 0.000 1.018 16 G CA 0.744 45.817 45.100 -0.045 0.000 0.855 16 G HN 2.145 nan 8.290 nan 0.000 0.507 17 G N -2.489 106.298 108.800 -0.022 0.000 2.179 17 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 17 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 17 G C 0.271 175.162 174.900 -0.016 0.000 0.977 17 G CA 1.124 46.214 45.100 -0.015 0.000 0.641 17 G HN 1.096 nan 8.290 nan 0.000 0.533 18 Q N -0.270 119.517 119.800 -0.021 0.000 2.266 18 Q HA 0.695 5.036 4.340 0.001 0.000 0.261 18 Q C 0.374 176.363 176.000 -0.017 0.000 0.985 18 Q CA -0.560 55.232 55.803 -0.020 0.000 0.873 18 Q CB 1.862 30.584 28.738 -0.026 0.000 1.306 18 Q HN 0.414 nan 8.270 nan 0.000 0.447 19 L N 1.653 122.868 121.223 -0.013 0.000 2.334 19 L HA 0.506 4.847 4.340 0.001 0.000 0.277 19 L C 0.321 177.184 176.870 -0.012 0.000 1.075 19 L CA -0.186 54.648 54.840 -0.010 0.000 0.804 19 L CB 0.752 42.807 42.059 -0.006 0.000 1.174 19 L HN 0.335 nan 8.230 nan 0.000 0.438 20 K N 1.639 122.033 120.400 -0.011 0.000 2.533 20 K HA 0.499 4.820 4.320 0.001 0.000 0.272 20 K C -1.428 175.167 176.600 -0.008 0.000 0.985 20 K CA -1.002 55.278 56.287 -0.013 0.000 0.876 20 K CB 2.453 34.942 32.500 -0.019 0.000 1.452 20 K HN 0.321 nan 8.250 nan 0.000 0.439 21 E N 0.547 120.742 120.200 -0.008 0.000 2.166 21 E HA 0.596 4.947 4.350 0.001 0.000 0.275 21 E C -1.597 174.999 176.600 -0.008 0.000 0.941 21 E CA -0.347 56.050 56.400 -0.006 0.000 0.784 21 E CB 1.827 31.525 29.700 -0.004 0.000 1.115 21 E HN 0.604 nan 8.360 nan 0.000 0.399 22 A N 2.929 125.745 122.820 -0.007 0.000 2.515 22 A HA 0.678 4.999 4.320 0.001 0.000 0.296 22 A C -1.772 175.806 177.584 -0.009 0.000 1.094 22 A CA -0.757 51.275 52.037 -0.009 0.000 0.718 22 A CB 1.096 20.090 19.000 -0.010 0.000 1.307 22 A HN 0.519 nan 8.150 nan 0.000 0.408 23 L N 1.600 122.816 121.223 -0.011 0.000 2.272 23 L HA 0.545 4.886 4.340 0.001 0.000 0.289 23 L C -0.844 176.016 176.870 -0.015 0.000 1.032 23 L CA -0.270 54.562 54.840 -0.013 0.000 0.810 23 L CB 0.671 42.721 42.059 -0.015 0.000 1.205 23 L HN 0.576 nan 8.230 nan 0.000 0.422 24 L N 5.473 126.686 121.223 -0.016 0.000 2.456 24 L HA 0.276 4.617 4.340 0.001 0.000 0.277 24 L C 0.043 176.900 176.870 -0.022 0.000 1.124 24 L CA 0.030 54.858 54.840 -0.020 0.000 0.880 24 L CB -0.100 41.946 42.059 -0.023 0.000 1.192 24 L HN 0.649 nan 8.230 nan 0.000 0.463 25 N N 1.869 120.556 118.700 -0.021 0.000 2.626 25 N HA 0.097 4.838 4.740 0.001 0.000 0.249 25 N C 0.863 176.360 175.510 -0.022 0.000 1.021 25 N CA -0.323 52.713 53.050 -0.023 0.000 0.886 25 N CB 1.360 39.833 38.487 -0.023 0.000 1.149 25 N HN 0.583 nan 8.380 nan 0.000 0.517 26 T N -1.169 113.371 114.554 -0.023 0.000 3.072 26 T HA 0.033 4.384 4.350 0.001 0.000 0.266 26 T C 1.427 176.116 174.700 -0.019 0.000 1.127 26 T CA 0.730 62.819 62.100 -0.018 0.000 1.107 26 T CB -0.054 68.804 68.868 -0.016 0.000 0.910 26 T HN 0.344 nan 8.240 nan 0.000 0.513 27 G N 0.417 109.201 108.800 -0.025 0.000 3.233 27 G HA2 0.549 4.510 3.960 0.001 0.000 0.227 27 G HA3 0.549 4.510 3.960 0.001 0.000 0.227 27 G C 0.273 175.155 174.900 -0.029 0.000 1.175 27 G CA -0.052 45.031 45.100 -0.028 0.000 0.781 27 G HN 0.789 nan 8.290 nan 0.000 0.542 28 A N 0.242 123.047 122.820 -0.025 0.000 2.304 28 A HA 0.550 4.870 4.320 0.001 0.000 0.314 28 A C 0.611 178.186 177.584 -0.015 0.000 1.187 28 A CA -0.539 51.484 52.037 -0.024 0.000 0.810 28 A CB 1.063 20.050 19.000 -0.022 0.000 1.183 28 A HN 0.046 nan 8.150 nan 0.000 0.487 29 D N 0.965 121.357 120.400 -0.013 0.000 2.144 29 D HA -0.048 4.593 4.640 0.001 0.000 0.200 29 D C -0.083 176.219 176.300 0.003 0.000 0.978 29 D CA 1.548 55.546 54.000 -0.003 0.000 0.833 29 D CB 0.279 41.079 40.800 0.000 0.000 0.961 29 D HN 0.601 nan 8.370 nan 0.000 0.470 30 D N -0.679 119.722 120.400 0.002 0.000 2.450 30 D HA 0.282 4.923 4.640 0.001 0.000 0.238 30 D C -0.393 175.911 176.300 0.006 0.000 1.020 30 D CA -0.364 53.643 54.000 0.011 0.000 1.010 30 D CB 1.540 42.350 40.800 0.018 0.000 1.342 30 D HN -0.293 nan 8.370 nan 0.000 0.530 31 T N 0.425 114.988 114.554 0.014 0.000 2.767 31 T HA 0.443 4.794 4.350 0.001 0.000 0.288 31 T C -0.569 174.140 174.700 0.014 0.000 0.963 31 T CA -0.461 61.645 62.100 0.010 0.000 1.019 31 T CB 0.983 69.859 68.868 0.014 0.000 0.923 31 T HN 0.092 nan 8.240 nan 0.000 0.468 32 V N 6.466 126.382 119.914 0.004 0.000 2.525 32 V HA 0.587 4.708 4.120 0.001 0.000 0.299 32 V C -1.146 174.944 176.094 -0.007 0.000 1.034 32 V CA -0.784 61.518 62.300 0.004 0.000 0.863 32 V CB 1.051 32.873 31.823 -0.001 0.000 0.999 32 V HN 0.763 nan 8.190 nan 0.000 0.423 33 L N 4.892 126.110 121.223 -0.009 0.000 2.334 33 L HA 0.615 4.955 4.340 0.001 0.000 0.272 33 L C 0.498 177.352 176.870 -0.027 0.000 1.020 33 L CA -0.834 53.993 54.840 -0.022 0.000 0.812 33 L CB 1.769 43.808 42.059 -0.033 0.000 1.264 33 L HN 0.603 nan 8.230 nan 0.000 0.439 34 E N 0.737 120.919 120.200 -0.029 0.000 2.459 34 E HA -0.087 4.264 4.350 0.001 0.000 0.264 34 E C -0.300 176.275 176.600 -0.041 0.000 1.055 34 E CA -0.036 56.346 56.400 -0.031 0.000 0.957 34 E CB 0.388 30.072 29.700 -0.027 0.000 0.952 34 E HN 0.336 nan 8.360 nan 0.000 0.448 35 E N 2.615 122.790 120.200 -0.042 0.000 2.652 35 E HA -0.051 4.300 4.350 0.001 0.000 0.255 35 E C -0.664 175.902 176.600 -0.056 0.000 0.952 35 E CA 0.921 57.289 56.400 -0.053 0.000 0.947 35 E CB 0.034 29.707 29.700 -0.045 0.000 0.912 35 E HN 0.437 nan 8.360 nan 0.000 0.489 36 M N 1.594 121.151 119.600 -0.072 0.000 2.732 36 M HA 0.406 4.887 4.480 0.001 0.000 0.272 36 M C -1.327 174.915 176.300 -0.096 0.000 1.203 36 M CA -0.921 54.333 55.300 -0.077 0.000 0.841 36 M CB 1.311 33.859 32.600 -0.086 0.000 1.685 36 M HN 0.156 nan 8.290 nan 0.000 0.492 37 N N 1.004 119.656 118.700 -0.081 0.000 2.488 37 N HA 0.660 5.401 4.740 0.001 0.000 0.274 37 N C -1.491 173.919 175.510 -0.166 0.000 1.111 37 N CA -0.359 52.645 53.050 -0.077 0.000 0.974 37 N CB 1.172 39.643 38.487 -0.026 0.000 1.089 37 N HN 0.404 nan 8.380 nan 0.000 0.465 38 L N 2.706 123.757 121.223 -0.287 0.000 2.370 38 L HA 0.587 4.927 4.340 0.001 0.000 0.266 38 L C -2.203 174.578 176.870 -0.149 0.000 1.002 38 L CA -2.074 52.521 54.840 -0.409 0.000 0.818 38 L CB 1.966 43.428 42.059 -0.995 0.000 1.325 38 L HN 0.326 nan 8.230 nan 0.000 0.418 39 P HA 0.410 nan 4.420 nan 0.000 0.272 39 P C 0.006 177.421 177.300 0.191 0.000 1.223 39 P CA 0.208 63.352 63.100 0.073 0.000 0.784 39 P CB 0.880 32.603 31.700 0.038 0.000 0.923 40 G N -0.887 108.043 108.800 0.216 0.000 2.660 40 G HA2 0.260 4.221 3.960 0.001 0.000 0.247 40 G HA3 0.260 4.221 3.960 0.001 0.000 0.247 40 G C -0.499 174.571 174.900 0.283 0.000 1.328 40 G CA -0.359 44.872 45.100 0.219 0.000 0.884 40 G HN 0.654 nan 8.290 nan 0.000 0.531 41 K N -0.115 120.373 120.400 0.148 0.000 2.185 41 K HA 0.676 4.997 4.320 0.001 0.000 0.271 41 K C 0.424 177.012 176.600 -0.019 0.000 1.013 41 K CA 0.614 56.901 56.287 -0.000 0.000 0.943 41 K CB 0.595 33.054 32.500 -0.068 0.000 0.998 41 K HN 1.775 nan 8.250 nan 0.000 0.468 42 W N -1.589 119.545 121.300 -0.278 0.000 2.975 42 W HA 0.775 5.436 4.660 0.002 0.000 0.342 42 W C -0.407 175.955 176.519 -0.262 0.000 1.168 42 W CA -0.831 56.215 57.345 -0.498 0.000 1.141 42 W CB 0.590 29.413 29.460 -1.061 0.000 1.445 42 W HN 0.795 nan 8.180 nan 0.000 0.560 43 K N 1.761 122.208 120.400 0.078 0.000 2.324 43 K HA 0.645 4.965 4.320 0.001 0.000 0.253 43 K C -3.050 173.705 176.600 0.259 0.000 0.932 43 K CA -1.740 54.571 56.287 0.040 0.000 0.799 43 K CB 0.971 33.469 32.500 -0.003 0.000 1.154 43 K HN 0.285 nan 8.250 nan 0.000 0.425 44 P HA 0.262 nan 4.420 nan 0.000 0.271 44 P C -0.826 176.556 177.300 0.136 0.000 1.216 44 P CA -0.092 63.172 63.100 0.273 0.000 0.771 44 P CB 0.746 32.578 31.700 0.219 0.000 0.864 45 K N 2.569 123.039 120.400 0.116 0.000 2.509 45 K HA 0.657 4.978 4.320 0.001 0.000 0.266 45 K C -1.329 175.325 176.600 0.090 0.000 0.987 45 K CA -0.812 55.528 56.287 0.087 0.000 0.868 45 K CB 1.599 34.148 32.500 0.081 0.000 1.421 45 K HN 0.322 nan 8.250 nan 0.000 0.444 46 M N 3.779 123.443 119.600 0.106 0.000 2.465 46 M HA 0.502 4.983 4.480 0.001 0.000 0.316 46 M C -0.668 175.777 176.300 0.242 0.000 1.121 46 M CA -0.988 54.413 55.300 0.168 0.000 0.934 46 M CB 1.867 34.555 32.600 0.146 0.000 1.692 46 M HN 0.594 nan 8.290 nan 0.000 0.444 47 I N -1.075 119.639 120.570 0.241 0.000 2.828 47 I HA 1.028 5.199 4.170 0.001 0.000 0.302 47 I C -0.450 175.585 176.117 -0.137 0.000 1.101 47 I CA -0.779 60.592 61.300 0.118 0.000 1.031 47 I CB 2.265 40.281 38.000 0.026 0.000 1.231 47 I HN 0.669 nan 8.210 nan 0.000 0.427 48 G N 1.528 110.015 108.800 -0.522 0.000 2.537 48 G HA2 0.844 4.805 3.960 0.001 0.000 0.308 48 G HA3 0.844 4.805 3.960 0.001 0.000 0.308 48 G C -0.726 173.870 174.900 -0.508 0.000 1.237 48 G CA -0.515 43.920 45.100 -1.108 0.000 0.968 48 G HN 1.159 nan 8.290 nan 0.000 0.481 49 G N -1.014 107.531 108.800 -0.425 0.000 2.588 49 G HA2 0.436 4.397 3.960 0.001 0.000 0.281 49 G HA3 0.436 4.397 3.960 0.001 0.000 0.281 49 G C -0.978 173.819 174.900 -0.172 0.000 1.223 49 G CA -0.896 44.068 45.100 -0.228 0.000 0.871 49 G HN 0.689 nan 8.290 nan 0.000 0.492 50 I N 1.711 122.217 120.570 -0.107 0.000 2.618 50 I HA 0.336 4.507 4.170 0.001 0.000 0.284 50 I C 1.531 177.610 176.117 -0.064 0.000 1.146 50 I CA 1.903 63.160 61.300 -0.072 0.000 1.425 50 I CB 0.972 38.941 38.000 -0.052 0.000 1.383 50 I HN 1.290 nan 8.210 nan 0.000 0.562 51 G N 3.672 112.446 108.800 -0.043 0.000 2.195 51 G HA2 -0.067 3.894 3.960 0.001 0.000 0.246 51 G HA3 -0.067 3.894 3.960 0.001 0.000 0.246 51 G C 0.569 175.461 174.900 -0.014 0.000 0.984 51 G CA -0.095 44.991 45.100 -0.024 0.000 0.633 51 G HN 1.541 nan 8.290 nan 0.000 0.525 52 G N -1.253 107.517 108.800 -0.051 0.000 2.416 52 G HA2 0.286 4.247 3.960 0.001 0.000 0.203 52 G HA3 0.286 4.247 3.960 0.001 0.000 0.203 52 G C -0.344 174.484 174.900 -0.120 0.000 1.227 52 G CA -0.094 45.003 45.100 -0.004 0.000 1.041 52 G HN 1.157 nan 8.290 nan 0.000 0.546 53 F N 0.940 120.890 119.950 0.001 0.000 2.470 53 F HA 0.818 5.347 4.527 0.003 0.000 0.329 53 F C 1.034 176.835 175.800 0.001 0.000 1.072 53 F CA -0.175 57.826 58.000 0.002 0.000 0.989 53 F CB 1.767 40.769 39.000 0.004 0.000 1.193 53 F HN 0.662 nan 8.300 nan 0.000 0.481 54 I N -1.207 119.469 120.570 0.177 0.000 2.934 54 I HA 0.597 4.768 4.170 0.001 0.000 0.306 54 I C -1.416 174.769 176.117 0.113 0.000 1.110 54 I CA -1.243 60.121 61.300 0.106 0.000 1.019 54 I CB 2.300 40.325 38.000 0.041 0.000 1.227 54 I HN 0.389 nan 8.210 nan 0.000 0.434 55 K N 3.444 123.888 120.400 0.073 0.000 2.205 55 K HA 0.635 4.956 4.320 0.001 0.000 0.279 55 K C -0.555 176.061 176.600 0.026 0.000 1.027 55 K CA -0.625 55.697 56.287 0.058 0.000 0.932 55 K CB 1.845 34.373 32.500 0.046 0.000 1.032 55 K HN 0.582 nan 8.250 nan 0.000 0.466 56 V N -0.486 119.444 119.914 0.026 0.000 3.130 56 V HA 0.572 4.693 4.120 0.001 0.000 0.310 56 V C -0.963 175.110 176.094 -0.036 0.000 1.158 56 V CA -1.356 60.936 62.300 -0.012 0.000 1.029 56 V CB 1.964 33.797 31.823 0.015 0.000 1.057 56 V HN 0.682 nan 8.190 nan 0.000 0.436 57 R N 1.729 122.146 120.500 -0.137 0.000 2.294 57 R HA 0.497 4.838 4.340 0.001 0.000 0.319 57 R C -0.703 175.563 176.300 -0.056 0.000 0.984 57 R CA -0.455 55.508 56.100 -0.228 0.000 0.861 57 R CB 1.823 31.610 30.300 -0.854 0.000 1.104 57 R HN 0.897 nan 8.270 nan 0.000 0.451 58 Q N 3.391 123.205 119.800 0.024 0.000 2.331 58 Q HA 0.198 4.539 4.340 0.001 0.000 0.257 58 Q C -1.422 174.560 176.000 -0.030 0.000 0.957 58 Q CA -0.467 55.367 55.803 0.051 0.000 0.923 58 Q CB 0.698 29.478 28.738 0.071 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.507 122.878 120.300 0.119 0.000 2.331 59 Y HA 0.296 4.847 4.550 0.001 0.000 0.338 59 Y C -0.111 175.834 175.900 0.076 0.000 0.992 59 Y CA -0.780 57.391 58.100 0.117 0.000 1.121 59 Y CB 1.336 39.849 38.460 0.088 0.000 1.184 59 Y HN 0.575 nan 8.280 nan 0.000 0.469 60 D N 1.766 122.280 120.400 0.191 0.000 2.277 60 D HA 0.130 4.771 4.640 0.001 0.000 0.250 60 D C -0.083 176.285 176.300 0.113 0.000 1.032 60 D CA -0.388 53.686 54.000 0.123 0.000 0.947 60 D CB 1.314 42.162 40.800 0.080 0.000 1.159 60 D HN 0.616 nan 8.370 nan 0.000 0.460 61 Q N 0.081 119.929 119.800 0.080 0.000 2.453 61 Q HA -0.175 4.166 4.340 0.001 0.000 0.294 61 Q C -0.921 175.116 176.000 0.062 0.000 1.295 61 Q CA 0.262 56.102 55.803 0.062 0.000 0.853 61 Q CB -0.579 28.191 28.738 0.053 0.000 1.193 61 Q HN 0.334 nan 8.270 nan 0.000 0.461 62 I N 1.794 122.402 120.570 0.064 0.000 2.315 62 I HA 0.309 4.480 4.170 0.001 0.000 0.291 62 I C -1.969 174.162 176.117 0.024 0.000 1.006 62 I CA -2.212 59.113 61.300 0.042 0.000 1.265 62 I CB 0.753 38.773 38.000 0.033 0.000 1.387 62 I HN 0.037 nan 8.210 nan 0.000 0.475 63 P HA 0.361 nan 4.420 nan 0.000 0.271 63 P C -0.507 176.795 177.300 0.004 0.000 1.216 63 P CA -0.077 63.030 63.100 0.012 0.000 0.771 63 P CB 1.014 32.720 31.700 0.010 0.000 0.864 64 I N 0.767 121.342 120.570 0.009 0.000 2.644 64 I HA 0.314 4.485 4.170 0.001 0.000 0.291 64 I C -1.027 175.101 176.117 0.018 0.000 1.180 64 I CA -0.884 60.420 61.300 0.007 0.000 1.040 64 I CB 2.041 40.043 38.000 0.002 0.000 1.255 64 I HN 0.204 nan 8.210 nan 0.000 0.422 65 E N 7.789 128.000 120.200 0.018 0.000 2.146 65 E HA 0.500 4.851 4.350 0.001 0.000 0.282 65 E C -1.440 175.182 176.600 0.038 0.000 0.989 65 E CA -0.651 55.768 56.400 0.033 0.000 0.799 65 E CB 1.295 31.009 29.700 0.024 0.000 1.088 65 E HN 0.566 nan 8.360 nan 0.000 0.397 66 I N 5.529 126.135 120.570 0.060 0.000 2.382 66 I HA 0.196 4.367 4.170 0.001 0.000 0.286 66 I C 0.434 176.596 176.117 0.075 0.000 1.002 66 I CA -0.663 60.664 61.300 0.045 0.000 1.135 66 I CB 0.849 38.862 38.000 0.021 0.000 1.288 66 I HN 0.875 nan 8.210 nan 0.000 0.448 67 C N 4.136 123.472 119.300 0.059 0.000 0.178 67 C HA -0.242 4.219 4.460 0.001 0.000 0.017 67 C C 1.934 176.985 174.990 0.103 0.000 0.173 67 C CA 0.812 59.882 59.018 0.087 0.000 0.499 67 C CB -1.459 26.353 27.740 0.120 0.000 3.212 67 C HN 1.039 nan 8.230 nan 0.000 1.118 68 G N 1.425 110.320 108.800 0.158 0.000 3.502 68 G HA2 0.332 4.293 3.960 0.001 0.000 0.267 68 G HA3 0.332 4.293 3.960 0.001 0.000 0.267 68 G C -0.007 174.897 174.900 0.007 0.000 1.090 68 G CA 0.127 45.260 45.100 0.055 0.000 0.795 68 G HN 0.824 nan 8.290 nan 0.000 0.535 69 H N 0.717 119.789 119.070 0.002 0.000 2.473 69 H HA 0.529 5.086 4.556 0.002 0.000 0.327 69 H C 0.088 175.417 175.328 0.002 0.000 1.105 69 H CA -0.384 55.665 56.048 0.002 0.000 1.280 69 H CB 1.547 31.311 29.762 0.003 0.000 1.450 69 H HN 0.221 nan 8.280 nan 0.000 0.492 70 K N 1.505 121.956 120.400 0.086 0.000 2.172 70 K HA 0.693 5.014 4.320 0.001 0.000 0.276 70 K C -0.526 176.108 176.600 0.057 0.000 1.013 70 K CA -0.298 56.020 56.287 0.051 0.000 0.913 70 K CB 1.215 33.727 32.500 0.020 0.000 1.055 70 K HN 0.768 nan 8.250 nan 0.000 0.461 71 A N 1.437 124.283 122.820 0.043 0.000 2.498 71 A HA 0.894 5.215 4.320 0.001 0.000 0.298 71 A C -1.043 176.558 177.584 0.028 0.000 1.075 71 A CA -0.676 51.382 52.037 0.036 0.000 0.714 71 A CB 1.063 20.083 19.000 0.033 0.000 1.299 71 A HN 0.727 nan 8.150 nan 0.000 0.407 72 I N 1.332 121.918 120.570 0.027 0.000 2.497 72 I HA 0.632 4.803 4.170 0.001 0.000 0.284 72 I C 0.354 176.489 176.117 0.031 0.000 1.060 72 I CA -0.188 61.128 61.300 0.027 0.000 1.071 72 I CB 2.005 40.021 38.000 0.026 0.000 1.216 72 I HN 0.957 nan 8.210 nan 0.000 0.442 73 G N 3.145 111.967 108.800 0.036 0.000 2.561 73 G HA2 0.376 4.336 3.960 0.001 0.000 0.310 73 G HA3 0.376 4.336 3.960 0.001 0.000 0.310 73 G C -1.231 173.702 174.900 0.055 0.000 1.292 73 G CA -0.451 44.673 45.100 0.041 0.000 0.811 73 G HN 0.269 nan 8.290 nan 0.000 0.482 74 T N 0.621 115.209 114.554 0.057 0.000 2.814 74 T HA 0.473 4.824 4.350 0.001 0.000 0.297 74 T C -0.194 174.551 174.700 0.075 0.000 0.956 74 T CA 0.130 62.275 62.100 0.076 0.000 1.123 74 T CB 1.014 69.921 68.868 0.065 0.000 0.902 74 T HN 0.505 nan 8.240 nan 0.000 0.528 75 V N 5.708 125.688 119.914 0.109 0.000 2.444 75 V HA 0.411 4.532 4.120 0.001 0.000 0.294 75 V C -0.075 176.110 176.094 0.152 0.000 1.022 75 V CA -0.902 61.455 62.300 0.095 0.000 0.850 75 V CB 1.503 33.359 31.823 0.054 0.000 0.992 75 V HN 0.730 nan 8.190 nan 0.000 0.426 76 L N 5.003 126.286 121.223 0.101 0.000 2.325 76 L HA 0.713 5.054 4.340 0.001 0.000 0.279 76 L C -0.582 176.332 176.870 0.073 0.000 1.054 76 L CA -0.767 54.133 54.840 0.100 0.000 0.804 76 L CB 1.736 43.830 42.059 0.058 0.000 1.200 76 L HN 0.327 nan 8.230 nan 0.000 0.436 77 V N 1.698 121.656 119.914 0.073 0.000 2.531 77 V HA 0.922 5.042 4.120 0.001 0.000 0.301 77 V C 0.272 176.345 176.094 -0.034 0.000 1.034 77 V CA -0.195 62.116 62.300 0.017 0.000 0.865 77 V CB 1.385 33.233 31.823 0.041 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 5.158 113.936 108.800 -0.036 0.000 2.341 78 G HA2 0.445 4.406 3.960 0.001 0.000 0.299 78 G HA3 0.445 4.406 3.960 0.001 0.000 0.299 78 G C -3.102 171.781 174.900 -0.030 0.000 1.274 78 G CA -0.423 44.651 45.100 -0.042 0.000 0.853 78 G HN 0.384 nan 8.290 nan 0.000 0.493 79 P HA 0.198 nan 4.420 nan 0.000 0.220 79 P C 0.298 177.589 177.300 -0.015 0.000 1.778 79 P CA 0.192 63.281 63.100 -0.017 0.000 0.912 79 P CB -0.100 31.594 31.700 -0.011 0.000 1.861 80 T N 1.689 116.232 114.554 -0.017 0.000 2.919 80 T HA 0.175 4.526 4.350 0.001 0.000 0.302 80 T C -1.204 173.486 174.700 -0.018 0.000 1.031 80 T CA -1.321 60.768 62.100 -0.019 0.000 1.127 80 T CB 0.378 69.234 68.868 -0.019 0.000 0.952 80 T HN 0.019 nan 8.240 nan 0.000 0.540 81 P HA 0.081 nan 4.420 nan 0.000 0.218 81 P C -0.074 177.216 177.300 -0.016 0.000 1.148 81 P CA 0.462 63.552 63.100 -0.016 0.000 0.822 81 P CB 0.226 31.915 31.700 -0.018 0.000 0.784 82 V N -0.939 118.964 119.914 -0.017 0.000 3.012 82 V HA 0.298 4.418 4.120 0.001 0.000 0.307 82 V C -1.303 174.781 176.094 -0.017 0.000 1.166 82 V CA -1.137 61.153 62.300 -0.016 0.000 0.974 82 V CB 2.169 33.983 31.823 -0.015 0.000 1.040 82 V HN -0.221 nan 8.190 nan 0.000 0.428 83 N N 4.559 123.249 118.700 -0.016 0.000 2.440 83 N HA 0.306 5.046 4.740 0.001 0.000 0.265 83 N C -0.695 174.806 175.510 -0.015 0.000 1.239 83 N CA 0.622 53.662 53.050 -0.017 0.000 0.909 83 N CB 0.434 38.911 38.487 -0.017 0.000 1.066 83 N HN 0.542 nan 8.380 nan 0.000 0.474 84 I N 3.547 124.108 120.570 -0.015 0.000 2.436 84 I HA 0.277 4.448 4.170 0.001 0.000 0.289 84 I C -0.342 175.769 176.117 -0.011 0.000 1.010 84 I CA -0.752 60.539 61.300 -0.015 0.000 1.098 84 I CB 1.651 39.641 38.000 -0.017 0.000 1.266 84 I HN 0.153 nan 8.210 nan 0.000 0.434 85 I N 5.537 126.100 120.570 -0.012 0.000 2.315 85 I HA 0.401 4.572 4.170 0.001 0.000 0.291 85 I C 0.801 176.912 176.117 -0.010 0.000 1.006 85 I CA -0.032 61.262 61.300 -0.009 0.000 1.265 85 I CB 0.717 38.711 38.000 -0.011 0.000 1.387 85 I HN 0.583 nan 8.210 nan 0.000 0.475 86 G N 5.535 114.331 108.800 -0.006 0.000 2.552 86 G HA2 0.421 4.382 3.960 0.001 0.000 0.318 86 G HA3 0.421 4.382 3.960 0.001 0.000 0.318 86 G C 0.846 175.743 174.900 -0.004 0.000 1.240 86 G CA -0.556 44.540 45.100 -0.006 0.000 1.002 86 G HN 0.569 nan 8.290 nan 0.000 0.493 87 R N 0.098 120.595 120.500 -0.004 0.000 2.105 87 R HA -0.155 4.186 4.340 0.001 0.000 0.239 87 R C 2.454 178.756 176.300 0.002 0.000 1.135 87 R CA 1.594 57.692 56.100 -0.002 0.000 0.967 87 R CB -0.194 30.105 30.300 -0.001 0.000 0.861 87 R HN 0.723 nan 8.270 nan 0.000 0.442 88 N N 1.203 119.907 118.700 0.007 0.000 2.205 88 N HA -0.204 4.537 4.740 0.001 0.000 0.186 88 N C 1.543 177.061 175.510 0.012 0.000 1.015 88 N CA 1.524 54.582 53.050 0.012 0.000 0.862 88 N CB -0.271 38.227 38.487 0.018 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.252 120.977 121.223 0.009 0.000 2.408 89 L HA 0.211 4.552 4.340 0.001 0.000 0.215 89 L C 2.442 179.312 176.870 0.000 0.000 1.081 89 L CA 0.015 54.860 54.840 0.009 0.000 0.840 89 L CB -0.144 41.920 42.059 0.009 0.000 1.002 89 L HN -0.001 nan 8.230 nan 0.000 0.468 90 L N 0.225 121.444 121.223 -0.007 0.000 2.083 90 L HA -0.186 4.155 4.340 0.001 0.000 0.209 90 L C 2.815 179.676 176.870 -0.016 0.000 1.083 90 L CA 1.954 56.783 54.840 -0.018 0.000 0.752 90 L CB -0.948 41.100 42.059 -0.019 0.000 0.899 90 L HN 0.441 nan 8.230 nan 0.000 0.433 91 T N -3.416 111.135 114.554 -0.005 0.000 2.788 91 T HA -0.221 4.130 4.350 0.001 0.000 0.268 91 T C 1.764 176.467 174.700 0.005 0.000 1.044 91 T CA 0.965 63.064 62.100 -0.001 0.000 1.139 91 T CB -0.280 68.590 68.868 0.004 0.000 0.867 91 T HN 0.379 nan 8.240 nan 0.000 0.454 92 Q N 0.973 120.779 119.800 0.010 0.000 2.167 92 Q HA 0.077 4.418 4.340 0.001 0.000 0.202 92 Q C 2.389 178.408 176.000 0.032 0.000 0.970 92 Q CA 1.386 57.202 55.803 0.021 0.000 0.855 92 Q CB -0.408 28.345 28.738 0.025 0.000 0.911 92 Q HN 0.846 nan 8.270 nan 0.000 0.438 93 I N -3.959 116.622 120.570 0.017 0.000 3.793 93 I HA 0.345 4.516 4.170 0.001 0.000 0.315 93 I C 0.789 176.892 176.117 -0.023 0.000 1.275 93 I CA 0.548 61.858 61.300 0.017 0.000 1.214 93 I CB 0.025 37.992 38.000 -0.055 0.000 1.018 93 I HN 0.140 nan 8.210 nan 0.000 0.439 94 G N 1.414 110.207 108.800 -0.011 0.000 2.149 94 G HA2 -0.285 3.676 3.960 0.001 0.000 0.235 94 G HA3 -0.285 3.676 3.960 0.001 0.000 0.235 94 G C 0.145 175.024 174.900 -0.036 0.000 1.018 94 G CA 0.017 45.111 45.100 -0.010 0.000 0.728 94 G HN 0.589 nan 8.290 nan 0.000 0.508 95 C N 2.030 121.301 119.300 -0.047 0.000 2.514 95 C HA 0.852 5.313 4.460 0.001 0.000 0.392 95 C C 1.120 176.093 174.990 -0.028 0.000 1.294 95 C CA 0.772 59.759 59.018 -0.051 0.000 1.957 95 C CB -0.179 27.525 27.740 -0.060 0.000 2.541 95 C HN 1.076 nan 8.230 nan 0.000 0.569 96 T N 4.502 119.042 114.554 -0.022 0.000 2.901 96 T HA 0.615 4.966 4.350 0.001 0.000 0.293 96 T C -0.775 173.925 174.700 -0.001 0.000 1.084 96 T CA -0.806 61.287 62.100 -0.011 0.000 1.008 96 T CB 0.993 69.852 68.868 -0.014 0.000 1.170 96 T HN 0.618 nan 8.240 nan 0.000 0.509 97 L N 2.010 123.243 121.223 0.016 0.000 2.334 97 L HA 0.549 4.890 4.340 0.001 0.000 0.277 97 L C 0.153 177.053 176.870 0.049 0.000 1.075 97 L CA -0.811 54.059 54.840 0.050 0.000 0.804 97 L CB 0.809 42.920 42.059 0.087 0.000 1.174 97 L HN 0.672 nan 8.230 nan 0.000 0.438 98 N N 3.415 122.162 118.700 0.078 0.000 2.336 98 N HA 0.612 5.353 4.740 0.001 0.000 0.290 98 N C -1.233 174.358 175.510 0.135 0.000 1.058 98 N CA -0.316 52.745 53.050 0.019 0.000 0.865 98 N CB 2.776 41.260 38.487 -0.006 0.000 1.581 98 N HN 0.433 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.532 4.527 0.008 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574