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 2aqu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.129 63.100 0.049 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 Q N 0.586 120.408 119.800 0.036 0.000 2.235 2 Q HA 0.758 5.098 4.340 0.000 0.000 0.256 2 Q C -1.101 174.924 176.000 0.043 0.000 0.951 2 Q CA -0.777 55.047 55.803 0.037 0.000 0.890 2 Q CB 1.261 30.024 28.738 0.042 0.000 1.279 2 Q HN 0.428 nan 8.270 nan 0.000 0.444 3 I N 2.791 123.386 120.570 0.043 0.000 2.534 3 I HA 0.263 4.433 4.170 0.000 0.000 0.288 3 I C 0.025 176.178 176.117 0.061 0.000 1.077 3 I CA -0.818 60.511 61.300 0.049 0.000 1.051 3 I CB 2.199 40.218 38.000 0.031 0.000 1.234 3 I HN 0.768 nan 8.210 nan 0.000 0.425 4 T N 3.126 117.742 114.554 0.103 0.000 2.824 4 T HA 0.528 4.878 4.350 0.000 0.000 0.277 4 T C 0.441 175.174 174.700 0.055 0.000 0.975 4 T CA -0.583 61.598 62.100 0.135 0.000 0.966 4 T CB 1.390 70.469 68.868 0.351 0.000 1.054 4 T HN 0.498 nan 8.240 nan 0.000 0.533 5 L N -0.450 120.704 121.223 -0.114 0.000 2.910 5 L HA 0.324 4.664 4.340 0.000 0.000 0.252 5 L C 1.052 177.761 176.870 -0.268 0.000 1.195 5 L CA -0.529 54.194 54.840 -0.196 0.000 1.003 5 L CB -0.174 41.738 42.059 -0.244 0.000 1.328 5 L HN 0.746 nan 8.230 nan 0.000 0.540 6 W N 0.335 121.631 121.300 -0.007 0.000 2.421 6 W HA -0.061 4.599 4.660 0.000 0.000 0.270 6 W C 1.366 177.881 176.519 -0.007 0.000 1.233 6 W CA 0.195 57.536 57.345 -0.007 0.000 1.226 6 W CB -0.054 29.404 29.460 -0.004 0.000 1.121 6 W HN 0.151 nan 8.180 nan 0.000 0.579 7 Q N -0.884 119.011 119.800 0.159 0.000 2.445 7 Q HA 0.411 4.751 4.340 0.000 0.000 0.281 7 Q C -0.304 175.718 176.000 0.035 0.000 1.101 7 Q CA -0.952 54.905 55.803 0.091 0.000 0.833 7 Q CB 1.172 29.964 28.738 0.091 0.000 1.416 7 Q HN -0.114 nan 8.270 nan 0.000 0.451 8 R N 1.955 122.469 120.500 0.022 0.000 2.489 8 R HA 0.190 4.530 4.340 0.000 0.000 0.287 8 R C -1.902 174.404 176.300 0.010 0.000 1.053 8 R CA -1.179 54.923 56.100 0.004 0.000 1.036 8 R CB 0.155 30.456 30.300 0.002 0.000 0.966 8 R HN 0.370 nan 8.270 nan 0.000 0.432 9 P HA 0.056 nan 4.420 nan 0.000 0.252 9 P C -0.775 176.527 177.300 0.004 0.000 1.727 9 P CA 0.235 63.338 63.100 0.005 0.000 1.134 9 P CB 0.189 31.886 31.700 -0.005 0.000 1.876 10 L N 3.644 124.872 121.223 0.009 0.000 2.312 10 L HA 0.550 4.890 4.340 0.000 0.000 0.281 10 L C 0.785 177.661 176.870 0.010 0.000 1.070 10 L CA -0.975 53.870 54.840 0.007 0.000 0.805 10 L CB 1.672 43.736 42.059 0.008 0.000 1.174 10 L HN 0.121 nan 8.230 nan 0.000 0.434 11 V N -0.884 119.035 119.914 0.008 0.000 3.102 11 V HA 0.579 4.699 4.120 0.000 0.000 0.312 11 V C -0.090 176.010 176.094 0.011 0.000 1.135 11 V CA -0.733 61.574 62.300 0.013 0.000 1.022 11 V CB 1.749 33.581 31.823 0.014 0.000 1.056 11 V HN 0.666 nan 8.190 nan 0.000 0.436 12 T N 4.047 118.611 114.554 0.016 0.000 2.856 12 T HA 0.706 5.056 4.350 0.000 0.000 0.292 12 T C -0.076 174.633 174.700 0.015 0.000 0.980 12 T CA 0.012 62.119 62.100 0.012 0.000 1.091 12 T CB 0.591 69.467 68.868 0.013 0.000 0.936 12 T HN 0.911 nan 8.240 nan 0.000 0.503 13 I N -0.349 120.225 120.570 0.007 0.000 2.785 13 I HA 0.726 4.896 4.170 0.000 0.000 0.302 13 I C -0.835 175.283 176.117 0.000 0.000 1.069 13 I CA -1.218 60.086 61.300 0.007 0.000 1.045 13 I CB 2.360 40.361 38.000 0.002 0.000 1.236 13 I HN 0.363 nan 8.210 nan 0.000 0.429 14 K N 5.840 126.241 120.400 0.002 0.000 2.358 14 K HA 0.699 5.019 4.320 0.000 0.000 0.260 14 K C -1.796 174.797 176.600 -0.012 0.000 0.956 14 K CA -0.691 55.593 56.287 -0.006 0.000 0.834 14 K CB 2.106 34.605 32.500 -0.002 0.000 1.102 14 K HN 0.828 nan 8.250 nan 0.000 0.431 15 I N 2.091 122.647 120.570 -0.023 0.000 2.692 15 I HA 0.321 4.491 4.170 0.000 0.000 0.293 15 I C 0.300 176.388 176.117 -0.048 0.000 1.200 15 I CA -0.006 61.272 61.300 -0.036 0.000 1.036 15 I CB 1.904 39.876 38.000 -0.046 0.000 1.258 15 I HN 0.859 nan 8.210 nan 0.000 0.421 16 G N 4.578 113.346 108.800 -0.054 0.000 2.321 16 G HA2 -0.141 3.820 3.960 0.000 0.000 0.287 16 G HA3 -0.141 3.820 3.960 0.000 0.000 0.287 16 G C 1.057 175.933 174.900 -0.039 0.000 1.018 16 G CA 0.650 45.715 45.100 -0.059 0.000 0.855 16 G HN 2.149 nan 8.290 nan 0.000 0.507 17 G N -2.218 106.566 108.800 -0.027 0.000 2.168 17 G HA2 -0.237 3.723 3.960 0.000 0.000 0.263 17 G HA3 -0.237 3.723 3.960 0.000 0.000 0.263 17 G C 0.217 175.106 174.900 -0.019 0.000 0.977 17 G CA 1.320 46.408 45.100 -0.019 0.000 0.659 17 G HN 1.226 nan 8.290 nan 0.000 0.533 18 Q N -0.805 118.980 119.800 -0.025 0.000 2.348 18 Q HA 0.765 5.106 4.340 0.000 0.000 0.271 18 Q C 0.026 176.014 176.000 -0.020 0.000 1.067 18 Q CA -0.917 54.872 55.803 -0.023 0.000 0.839 18 Q CB 1.909 30.629 28.738 -0.030 0.000 1.354 18 Q HN 0.309 nan 8.270 nan 0.000 0.447 19 L N 1.415 122.629 121.223 -0.016 0.000 2.309 19 L HA 0.598 4.938 4.340 0.000 0.000 0.282 19 L C -0.267 176.595 176.870 -0.013 0.000 1.036 19 L CA -0.538 54.295 54.840 -0.012 0.000 0.806 19 L CB 0.828 42.883 42.059 -0.008 0.000 1.220 19 L HN 0.431 nan 8.230 nan 0.000 0.429 20 K N 2.054 122.448 120.400 -0.012 0.000 2.509 20 K HA 0.517 4.837 4.320 0.000 0.000 0.266 20 K C -1.249 175.347 176.600 -0.007 0.000 0.987 20 K CA -0.957 55.322 56.287 -0.012 0.000 0.868 20 K CB 2.843 35.332 32.500 -0.018 0.000 1.421 20 K HN 0.481 nan 8.250 nan 0.000 0.444 21 E N 0.528 120.725 120.200 -0.006 0.000 2.191 21 E HA 0.616 4.966 4.350 0.000 0.000 0.274 21 E C -1.295 175.302 176.600 -0.005 0.000 0.948 21 E CA -0.739 55.660 56.400 -0.003 0.000 0.802 21 E CB 2.081 31.780 29.700 -0.001 0.000 1.137 21 E HN 0.601 nan 8.360 nan 0.000 0.397 22 A N 2.416 125.234 122.820 -0.003 0.000 2.539 22 A HA 0.491 4.811 4.320 0.000 0.000 0.296 22 A C -1.628 175.953 177.584 -0.004 0.000 1.073 22 A CA -0.729 51.305 52.037 -0.005 0.000 0.700 22 A CB 1.229 20.225 19.000 -0.007 0.000 1.296 22 A HN 0.460 nan 8.150 nan 0.000 0.405 23 L N 1.904 123.123 121.223 -0.006 0.000 2.276 23 L HA 0.554 4.894 4.340 0.000 0.000 0.286 23 L C -0.746 176.118 176.870 -0.009 0.000 1.061 23 L CA -0.151 54.685 54.840 -0.007 0.000 0.807 23 L CB 0.431 42.485 42.059 -0.008 0.000 1.177 23 L HN 0.563 nan 8.230 nan 0.000 0.429 24 L N 5.232 126.449 121.223 -0.010 0.000 2.385 24 L HA 0.274 4.614 4.340 0.000 0.000 0.281 24 L C -0.397 176.463 176.870 -0.015 0.000 1.106 24 L CA 0.001 54.832 54.840 -0.014 0.000 0.856 24 L CB 0.260 42.309 42.059 -0.016 0.000 1.186 24 L HN 0.617 nan 8.230 nan 0.000 0.453 25 D N 1.887 122.279 120.400 -0.014 0.000 2.446 25 D HA 0.104 4.744 4.640 0.000 0.000 0.251 25 D C 1.202 177.494 176.300 -0.012 0.000 1.137 25 D CA -0.415 53.577 54.000 -0.014 0.000 0.890 25 D CB 1.385 42.179 40.800 -0.011 0.000 1.071 25 D HN 0.565 nan 8.370 nan 0.000 0.528 26 T N -0.206 114.339 114.554 -0.015 0.000 3.007 26 T HA -0.004 4.347 4.350 0.000 0.000 0.270 26 T C 1.614 176.309 174.700 -0.010 0.000 1.107 26 T CA 0.676 62.770 62.100 -0.011 0.000 1.118 26 T CB 0.021 68.882 68.868 -0.011 0.000 0.889 26 T HN 0.311 nan 8.240 nan 0.000 0.506 27 G N 0.466 109.259 108.800 -0.013 0.000 3.314 27 G HA2 0.542 4.502 3.960 0.000 0.000 0.238 27 G HA3 0.542 4.502 3.960 0.000 0.000 0.238 27 G C 0.242 175.140 174.900 -0.004 0.000 1.184 27 G CA -0.055 45.039 45.100 -0.010 0.000 0.806 27 G HN 0.802 nan 8.290 nan 0.000 0.536 28 A N 0.232 123.050 122.820 -0.003 0.000 2.311 28 A HA 0.558 4.878 4.320 0.000 0.000 0.306 28 A C 0.452 178.039 177.584 0.005 0.000 1.189 28 A CA -0.517 51.521 52.037 0.002 0.000 0.791 28 A CB 1.094 20.095 19.000 0.002 0.000 1.172 28 A HN 0.026 nan 8.150 nan 0.000 0.481 29 D N 0.860 121.265 120.400 0.008 0.000 2.144 29 D HA -0.038 4.602 4.640 0.000 0.000 0.200 29 D C 0.004 176.311 176.300 0.013 0.000 0.978 29 D CA 1.586 55.592 54.000 0.010 0.000 0.833 29 D CB 0.242 41.049 40.800 0.012 0.000 0.961 29 D HN 0.595 nan 8.370 nan 0.000 0.470 30 D N -0.613 119.796 120.400 0.015 0.000 2.326 30 D HA 0.272 4.912 4.640 0.000 0.000 0.248 30 D C -0.333 175.977 176.300 0.017 0.000 1.001 30 D CA -0.247 53.765 54.000 0.019 0.000 0.961 30 D CB 1.430 42.246 40.800 0.026 0.000 1.183 30 D HN -0.264 nan 8.370 nan 0.000 0.502 31 T N 0.556 115.122 114.554 0.020 0.000 2.743 31 T HA 0.396 4.746 4.350 0.000 0.000 0.292 31 T C -0.469 174.241 174.700 0.017 0.000 0.972 31 T CA -0.454 61.655 62.100 0.015 0.000 0.967 31 T CB 0.822 69.698 68.868 0.014 0.000 0.926 31 T HN 0.082 nan 8.240 nan 0.000 0.459 32 V N 6.587 126.507 119.914 0.010 0.000 2.588 32 V HA 0.674 4.794 4.120 0.000 0.000 0.304 32 V C -1.218 174.874 176.094 -0.003 0.000 1.042 32 V CA -0.817 61.489 62.300 0.009 0.000 0.877 32 V CB 1.214 33.045 31.823 0.013 0.000 0.996 32 V HN 0.765 nan 8.190 nan 0.000 0.425 33 L N 4.970 126.187 121.223 -0.010 0.000 2.342 33 L HA 0.631 4.971 4.340 0.000 0.000 0.271 33 L C 0.333 177.186 176.870 -0.028 0.000 1.008 33 L CA -0.817 54.010 54.840 -0.023 0.000 0.818 33 L CB 2.054 44.090 42.059 -0.038 0.000 1.296 33 L HN 0.595 nan 8.230 nan 0.000 0.427 34 E N 0.623 120.805 120.200 -0.029 0.000 2.442 34 E HA -0.043 4.307 4.350 0.000 0.000 0.260 34 E C -0.406 176.168 176.600 -0.042 0.000 1.148 34 E CA -0.227 56.154 56.400 -0.031 0.000 0.976 34 E CB 0.469 30.152 29.700 -0.027 0.000 0.967 34 E HN 0.336 nan 8.360 nan 0.000 0.454 35 E N 1.713 121.887 120.200 -0.042 0.000 2.652 35 E HA -0.042 4.308 4.350 0.000 0.000 0.255 35 E C -0.647 175.919 176.600 -0.056 0.000 0.952 35 E CA 0.858 57.227 56.400 -0.053 0.000 0.947 35 E CB 0.009 29.683 29.700 -0.045 0.000 0.912 35 E HN 0.395 nan 8.360 nan 0.000 0.489 36 M N 1.140 120.696 119.600 -0.073 0.000 2.721 36 M HA 0.453 4.934 4.480 0.000 0.000 0.271 36 M C -0.839 175.406 176.300 -0.092 0.000 1.259 36 M CA -1.005 54.249 55.300 -0.076 0.000 0.835 36 M CB 1.793 34.341 32.600 -0.087 0.000 1.689 36 M HN 0.198 nan 8.290 nan 0.000 0.470 37 S N 1.747 117.398 115.700 -0.081 0.000 2.422 37 S HA 0.741 5.211 4.470 0.000 0.000 0.298 37 S C -1.071 173.461 174.600 -0.113 0.000 1.118 37 S CA -0.623 57.531 58.200 -0.076 0.000 1.083 37 S CB 0.142 63.318 63.200 -0.040 0.000 0.971 37 S HN 0.680 nan 8.310 nan 0.000 0.478 38 L N 5.210 126.340 121.223 -0.155 0.000 2.370 38 L HA 0.638 4.978 4.340 0.000 0.000 0.266 38 L C -1.934 174.897 176.870 -0.064 0.000 1.002 38 L CA -2.130 52.575 54.840 -0.225 0.000 0.818 38 L CB 2.272 43.957 42.059 -0.623 0.000 1.325 38 L HN 0.586 nan 8.230 nan 0.000 0.418 39 P HA 0.455 nan 4.420 nan 0.000 0.276 39 P C -0.008 177.414 177.300 0.202 0.000 1.252 39 P CA 0.159 63.309 63.100 0.083 0.000 0.802 39 P CB 1.353 33.081 31.700 0.047 0.000 1.035 40 G N 0.613 109.544 108.800 0.218 0.000 2.660 40 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 40 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 40 G C -0.480 174.615 174.900 0.325 0.000 1.345 40 G CA -0.149 45.103 45.100 0.253 0.000 0.877 40 G HN 1.002 nan 8.290 nan 0.000 0.549 41 R N -0.451 120.176 120.500 0.211 0.000 2.608 41 R HA 0.882 5.223 4.340 0.000 0.000 0.255 41 R C 0.412 176.736 176.300 0.040 0.000 1.086 41 R CA -0.254 55.896 56.100 0.084 0.000 1.125 41 R CB 1.393 31.658 30.300 -0.057 0.000 1.193 41 R HN 1.460 nan 8.270 nan 0.000 0.553 42 W N -1.236 119.877 121.300 -0.313 0.000 2.803 42 W HA 0.481 5.141 4.660 0.000 0.000 0.424 42 W C -1.836 174.528 176.519 -0.258 0.000 1.092 42 W CA -1.032 56.024 57.345 -0.483 0.000 1.184 42 W CB 0.538 29.425 29.460 -0.955 0.000 1.470 42 W HN 0.615 nan 8.180 nan 0.000 0.598 43 K N 0.893 121.383 120.400 0.150 0.000 2.536 43 K HA 0.493 4.813 4.320 0.000 0.000 0.269 43 K C -2.951 173.849 176.600 0.334 0.000 0.965 43 K CA -1.797 54.515 56.287 0.041 0.000 0.860 43 K CB 2.758 35.244 32.500 -0.023 0.000 1.423 43 K HN -0.015 nan 8.250 nan 0.000 0.438 44 P HA 0.202 nan 4.420 nan 0.000 0.286 44 P C -1.234 176.142 177.300 0.127 0.000 1.269 44 P CA -0.159 63.092 63.100 0.251 0.000 0.787 44 P CB 1.230 33.040 31.700 0.184 0.000 0.920 45 K N 3.055 123.522 120.400 0.113 0.000 2.533 45 K HA 0.614 4.934 4.320 0.000 0.000 0.272 45 K C -1.138 175.499 176.600 0.062 0.000 0.985 45 K CA -0.863 55.465 56.287 0.068 0.000 0.876 45 K CB 1.943 34.482 32.500 0.064 0.000 1.452 45 K HN 0.349 nan 8.250 nan 0.000 0.439 46 M N 3.166 122.788 119.600 0.038 0.000 2.393 46 M HA 0.435 4.915 4.480 0.000 0.000 0.316 46 M C -1.239 175.087 176.300 0.043 0.000 1.087 46 M CA -0.916 54.409 55.300 0.042 0.000 0.937 46 M CB 1.569 34.150 32.600 -0.032 0.000 1.668 46 M HN 0.534 nan 8.290 nan 0.000 0.438 47 I N 0.854 121.475 120.570 0.086 0.000 2.934 47 I HA 0.741 4.911 4.170 0.000 0.000 0.306 47 I C 0.213 176.399 176.117 0.114 0.000 1.110 47 I CA -0.327 61.017 61.300 0.074 0.000 1.019 47 I CB 2.458 40.495 38.000 0.061 0.000 1.227 47 I HN 0.718 nan 8.210 nan 0.000 0.434 48 G N 1.281 110.132 108.800 0.086 0.000 2.448 48 G HA2 0.761 4.721 3.960 0.000 0.000 0.324 48 G HA3 0.761 4.721 3.960 0.000 0.000 0.324 48 G C -0.683 174.257 174.900 0.067 0.000 1.203 48 G CA -0.410 44.753 45.100 0.104 0.000 0.954 48 G HN 0.898 nan 8.290 nan 0.000 0.480 49 G N -0.236 108.602 108.800 0.064 0.000 3.021 49 G HA2 0.431 4.391 3.960 0.000 0.000 0.290 49 G HA3 0.431 4.391 3.960 0.000 0.000 0.290 49 G C 0.481 175.397 174.900 0.027 0.000 1.291 49 G CA -0.452 44.669 45.100 0.035 0.000 0.834 49 G HN 0.489 nan 8.290 nan 0.000 0.564 50 I N 0.728 121.305 120.570 0.012 0.000 2.179 50 I HA 0.060 4.230 4.170 0.000 0.000 0.242 50 I C 2.527 178.645 176.117 0.002 0.000 1.088 50 I CA 2.198 63.502 61.300 0.006 0.000 1.357 50 I CB -0.069 37.930 38.000 -0.003 0.000 1.051 50 I HN 0.489 nan 8.210 nan 0.000 0.409 51 G N -1.000 107.795 108.800 -0.009 0.000 3.233 51 G HA2 0.504 4.464 3.960 0.000 0.000 0.227 51 G HA3 0.504 4.464 3.960 0.000 0.000 0.227 51 G C 0.587 175.468 174.900 -0.033 0.000 1.175 51 G CA 0.448 45.535 45.100 -0.022 0.000 0.781 51 G HN 0.764 nan 8.290 nan 0.000 0.542 52 G N -0.209 108.592 108.800 0.002 0.000 2.236 52 G HA2 0.379 4.339 3.960 0.000 0.000 0.231 52 G HA3 0.379 4.339 3.960 0.000 0.000 0.231 52 G C -0.880 174.074 174.900 0.090 0.000 1.334 52 G CA -0.347 44.760 45.100 0.012 0.000 1.137 52 G HN 1.012 nan 8.290 nan 0.000 0.482 53 F N 0.086 120.037 119.950 0.002 0.000 2.588 53 F HA 0.885 5.412 4.527 -0.000 0.000 0.310 53 F C -0.350 175.453 175.800 0.004 0.000 1.082 53 F CA -1.508 56.494 58.000 0.003 0.000 0.929 53 F CB 1.383 40.386 39.000 0.005 0.000 1.254 53 F HN 0.899 nan 8.300 nan 0.000 0.455 54 I N -0.039 120.680 120.570 0.248 0.000 2.785 54 I HA 0.663 4.833 4.170 0.000 0.000 0.302 54 I C -1.196 175.038 176.117 0.194 0.000 1.069 54 I CA -1.176 60.214 61.300 0.150 0.000 1.045 54 I CB 2.323 40.350 38.000 0.045 0.000 1.236 54 I HN 0.765 nan 8.210 nan 0.000 0.429 55 K N 3.890 124.380 120.400 0.150 0.000 2.183 55 K HA 0.721 5.041 4.320 0.000 0.000 0.274 55 K C -0.847 175.793 176.600 0.067 0.000 1.009 55 K CA -0.656 55.703 56.287 0.121 0.000 0.888 55 K CB 1.630 34.206 32.500 0.127 0.000 1.078 55 K HN 0.676 nan 8.250 nan 0.000 0.459 56 V N 0.435 120.385 119.914 0.060 0.000 3.141 56 V HA 0.621 4.741 4.120 0.000 0.000 0.312 56 V C -0.967 175.137 176.094 0.017 0.000 1.157 56 V CA -1.304 61.010 62.300 0.023 0.000 1.041 56 V CB 1.774 33.616 31.823 0.032 0.000 1.071 56 V HN 0.748 nan 8.190 nan 0.000 0.441 57 R N 1.568 122.024 120.500 -0.074 0.000 2.297 57 R HA 0.496 4.836 4.340 0.000 0.000 0.308 57 R C -0.547 175.761 176.300 0.014 0.000 1.029 57 R CA -0.403 55.618 56.100 -0.132 0.000 0.929 57 R CB 1.401 31.273 30.300 -0.712 0.000 1.046 57 R HN 0.883 nan 8.270 nan 0.000 0.461 58 Q N 2.990 122.829 119.800 0.065 0.000 2.271 58 Q HA 0.255 4.595 4.340 0.000 0.000 0.258 58 Q C -1.542 174.469 176.000 0.019 0.000 0.936 58 Q CA -0.589 55.264 55.803 0.084 0.000 0.909 58 Q CB 0.946 29.734 28.738 0.083 0.000 1.253 58 Q HN 0.536 nan 8.270 nan 0.000 0.440 59 Y N 2.201 122.559 120.300 0.096 0.000 2.338 59 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 59 Y C -0.551 175.388 175.900 0.064 0.000 0.968 59 Y CA -0.952 57.206 58.100 0.098 0.000 1.123 59 Y CB 1.700 40.202 38.460 0.070 0.000 1.165 59 Y HN 0.585 nan 8.280 nan 0.000 0.452 60 D N 3.010 123.520 120.400 0.184 0.000 2.229 60 D HA 0.214 4.854 4.640 0.000 0.000 0.249 60 D C -0.310 176.057 176.300 0.111 0.000 1.027 60 D CA -0.328 53.743 54.000 0.119 0.000 0.923 60 D CB 1.357 42.203 40.800 0.077 0.000 1.174 60 D HN 0.637 nan 8.370 nan 0.000 0.443 61 Q N -0.232 119.615 119.800 0.079 0.000 2.468 61 Q HA -0.160 4.180 4.340 0.000 0.000 0.289 61 Q C -0.383 175.654 176.000 0.061 0.000 1.299 61 Q CA 0.379 56.219 55.803 0.061 0.000 0.838 61 Q CB -1.176 27.595 28.738 0.055 0.000 1.195 61 Q HN 0.403 nan 8.270 nan 0.000 0.456 62 I N 1.048 121.654 120.570 0.060 0.000 2.396 62 I HA 0.264 4.434 4.170 0.000 0.000 0.292 62 I C 0.733 176.861 176.117 0.019 0.000 0.999 62 I CA -0.628 60.693 61.300 0.035 0.000 1.310 62 I CB 1.124 39.133 38.000 0.016 0.000 1.404 62 I HN 0.306 nan 8.210 nan 0.000 0.496 63 L N 7.203 128.431 121.223 0.009 0.000 2.305 63 L HA 0.480 4.820 4.340 0.000 0.000 0.281 63 L C -0.619 176.251 176.870 -0.000 0.000 1.085 63 L CA -0.285 54.560 54.840 0.008 0.000 0.813 63 L CB 1.390 43.454 42.059 0.007 0.000 1.157 63 L HN 0.539 nan 8.230 nan 0.000 0.436 64 I N 4.125 124.699 120.570 0.007 0.000 2.582 64 I HA 0.315 4.485 4.170 0.000 0.000 0.292 64 I C -0.955 175.173 176.117 0.018 0.000 1.066 64 I CA -0.418 60.885 61.300 0.005 0.000 1.053 64 I CB 2.231 40.233 38.000 0.003 0.000 1.241 64 I HN 0.649 nan 8.210 nan 0.000 0.421 65 E N 7.700 127.910 120.200 0.018 0.000 2.145 65 E HA 0.456 4.806 4.350 0.000 0.000 0.262 65 E C -1.419 175.205 176.600 0.041 0.000 0.883 65 E CA -0.578 55.842 56.400 0.033 0.000 0.748 65 E CB 1.163 30.876 29.700 0.022 0.000 1.140 65 E HN 0.553 nan 8.360 nan 0.000 0.417 66 I N 4.735 125.344 120.570 0.065 0.000 2.307 66 I HA 0.126 4.296 4.170 0.000 0.000 0.289 66 I C 0.291 176.476 176.117 0.113 0.000 1.021 66 I CA -0.579 60.757 61.300 0.060 0.000 1.224 66 I CB 1.221 39.238 38.000 0.029 0.000 1.376 66 I HN 0.790 nan 8.210 nan 0.000 0.470 67 C N 5.849 125.203 119.300 0.090 0.000 4.165 67 C HA -0.208 4.252 4.460 0.000 0.000 0.299 67 C C 1.539 176.635 174.990 0.177 0.000 1.445 67 C CA 0.666 59.755 59.018 0.120 0.000 2.029 67 C CB -2.309 25.502 27.740 0.119 0.000 1.288 67 C HN 1.315 nan 8.230 nan 0.000 0.752 68 G N -0.596 108.266 108.800 0.102 0.000 2.176 68 G HA2 -0.200 3.761 3.960 0.000 0.000 0.253 68 G HA3 -0.200 3.761 3.960 0.000 0.000 0.253 68 G C -0.118 174.752 174.900 -0.050 0.000 0.979 68 G CA 0.564 45.672 45.100 0.012 0.000 0.641 68 G HN 1.038 nan 8.290 nan 0.000 0.530 69 H N 0.538 119.610 119.070 0.003 0.000 2.469 69 H HA 0.439 4.995 4.556 0.000 0.000 0.342 69 H C -0.054 175.276 175.328 0.003 0.000 1.115 69 H CA -0.552 55.498 56.048 0.003 0.000 1.204 69 H CB 1.362 31.127 29.762 0.005 0.000 1.492 69 H HN 0.177 nan 8.280 nan 0.000 0.499 70 K N 1.471 121.934 120.400 0.106 0.000 2.143 70 K HA 0.664 4.984 4.320 0.000 0.000 0.272 70 K C -0.673 175.963 176.600 0.060 0.000 1.001 70 K CA -0.596 55.728 56.287 0.063 0.000 0.915 70 K CB 1.654 34.173 32.500 0.033 0.000 1.047 70 K HN 0.630 nan 8.250 nan 0.000 0.458 71 A N 2.857 125.703 122.820 0.042 0.000 2.574 71 A HA 0.632 4.952 4.320 0.000 0.000 0.297 71 A C -1.338 176.262 177.584 0.026 0.000 1.062 71 A CA -0.749 51.308 52.037 0.033 0.000 0.686 71 A CB 1.001 20.019 19.000 0.030 0.000 1.285 71 A HN 0.662 nan 8.150 nan 0.000 0.403 72 I N 1.305 121.890 120.570 0.025 0.000 2.436 72 I HA 0.687 4.857 4.170 0.000 0.000 0.289 72 I C 0.556 176.690 176.117 0.028 0.000 1.010 72 I CA -0.094 61.222 61.300 0.026 0.000 1.098 72 I CB 2.225 40.241 38.000 0.026 0.000 1.266 72 I HN 0.988 nan 8.210 nan 0.000 0.434 73 G N 3.144 111.964 108.800 0.032 0.000 2.489 73 G HA2 0.343 4.303 3.960 0.000 0.000 0.305 73 G HA3 0.343 4.303 3.960 0.000 0.000 0.305 73 G C -1.318 173.612 174.900 0.050 0.000 1.311 73 G CA -0.479 44.643 45.100 0.036 0.000 0.813 73 G HN 0.312 nan 8.290 nan 0.000 0.480 74 T N 0.408 114.994 114.554 0.054 0.000 2.851 74 T HA 0.503 4.854 4.350 0.000 0.000 0.298 74 T C -0.188 174.556 174.700 0.072 0.000 0.977 74 T CA 0.023 62.169 62.100 0.075 0.000 1.126 74 T CB 1.264 70.172 68.868 0.067 0.000 0.916 74 T HN 0.481 nan 8.240 nan 0.000 0.529 75 V N 5.240 125.215 119.914 0.102 0.000 2.540 75 V HA 0.473 4.593 4.120 0.000 0.000 0.302 75 V C -0.223 175.951 176.094 0.134 0.000 1.035 75 V CA -0.886 61.461 62.300 0.077 0.000 0.873 75 V CB 1.643 33.480 31.823 0.022 0.000 0.992 75 V HN 0.709 nan 8.190 nan 0.000 0.428 76 L N 4.970 126.247 121.223 0.091 0.000 2.331 76 L HA 0.791 5.131 4.340 0.000 0.000 0.275 76 L C -0.770 176.137 176.870 0.062 0.000 1.022 76 L CA -0.914 53.988 54.840 0.102 0.000 0.812 76 L CB 1.910 44.009 42.059 0.067 0.000 1.257 76 L HN 0.325 nan 8.230 nan 0.000 0.435 77 V N 1.002 120.954 119.914 0.064 0.000 2.588 77 V HA 0.967 5.087 4.120 0.000 0.000 0.304 77 V C 0.245 176.322 176.094 -0.029 0.000 1.042 77 V CA -0.264 62.037 62.300 0.002 0.000 0.877 77 V CB 1.305 33.121 31.823 -0.010 0.000 0.996 77 V HN 1.035 nan 8.190 nan 0.000 0.425 78 G N 4.213 112.994 108.800 -0.032 0.000 2.348 78 G HA2 0.424 4.384 3.960 0.000 0.000 0.296 78 G HA3 0.424 4.384 3.960 0.000 0.000 0.296 78 G C -3.036 171.849 174.900 -0.025 0.000 1.258 78 G CA -0.366 44.714 45.100 -0.033 0.000 0.868 78 G HN 0.437 nan 8.290 nan 0.000 0.488 79 P HA 0.170 nan 4.420 nan 0.000 0.238 79 P C 0.179 177.469 177.300 -0.017 0.000 1.714 79 P CA 0.507 63.595 63.100 -0.019 0.000 0.908 79 P CB -0.273 31.416 31.700 -0.020 0.000 1.893 80 T N 1.191 115.736 114.554 -0.015 0.000 2.882 80 T HA 0.337 4.687 4.350 0.000 0.000 0.287 80 T C -1.547 173.144 174.700 -0.015 0.000 0.992 80 T CA -1.940 60.153 62.100 -0.012 0.000 1.076 80 T CB 0.858 69.721 68.868 -0.008 0.000 0.961 80 T HN -0.045 nan 8.240 nan 0.000 0.490 81 P HA 0.171 nan 4.420 nan 0.000 0.233 81 P C -0.276 177.016 177.300 -0.014 0.000 1.167 81 P CA 0.264 63.355 63.100 -0.015 0.000 0.770 81 P CB 0.244 31.934 31.700 -0.016 0.000 0.837 82 V N -0.925 118.982 119.914 -0.012 0.000 3.077 82 V HA 0.329 4.449 4.120 0.000 0.000 0.299 82 V C -1.665 174.422 176.094 -0.011 0.000 1.276 82 V CA -1.119 61.174 62.300 -0.011 0.000 0.993 82 V CB 2.180 33.997 31.823 -0.010 0.000 1.076 82 V HN -0.248 nan 8.190 nan 0.000 0.434 83 N N 4.726 123.419 118.700 -0.012 0.000 2.497 83 N HA 0.475 5.215 4.740 0.000 0.000 0.268 83 N C -0.723 174.782 175.510 -0.009 0.000 1.171 83 N CA 0.296 53.339 53.050 -0.012 0.000 0.948 83 N CB 1.164 39.642 38.487 -0.014 0.000 1.069 83 N HN 0.627 nan 8.380 nan 0.000 0.460 84 I N 2.718 123.284 120.570 -0.007 0.000 2.465 84 I HA 0.300 4.471 4.170 0.000 0.000 0.291 84 I C -0.345 175.770 176.117 -0.004 0.000 1.014 84 I CA -0.719 60.578 61.300 -0.005 0.000 1.093 84 I CB 1.794 39.792 38.000 -0.003 0.000 1.267 84 I HN 0.169 nan 8.210 nan 0.000 0.431 85 I N 5.416 125.983 120.570 -0.005 0.000 2.328 85 I HA 0.364 4.534 4.170 0.000 0.000 0.287 85 I C 0.799 176.913 176.117 -0.004 0.000 1.012 85 I CA -0.045 61.252 61.300 -0.005 0.000 1.195 85 I CB 0.689 38.684 38.000 -0.008 0.000 1.350 85 I HN 0.606 nan 8.210 nan 0.000 0.464 86 G N 5.531 114.331 108.800 0.000 0.000 2.557 86 G HA2 0.355 4.315 3.960 0.000 0.000 0.292 86 G HA3 0.355 4.315 3.960 0.000 0.000 0.292 86 G C 0.899 175.799 174.900 0.000 0.000 1.237 86 G CA -0.514 44.587 45.100 0.001 0.000 0.978 86 G HN 0.587 nan 8.290 nan 0.000 0.498 87 R N 0.152 120.653 120.500 0.001 0.000 2.127 87 R HA -0.146 4.194 4.340 0.000 0.000 0.238 87 R C 2.371 178.673 176.300 0.003 0.000 1.134 87 R CA 1.437 57.538 56.100 0.001 0.000 0.975 87 R CB -0.171 30.131 30.300 0.003 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 1.187 119.891 118.700 0.008 0.000 2.272 88 N HA -0.193 4.547 4.740 0.000 0.000 0.185 88 N C 1.481 176.997 175.510 0.009 0.000 1.014 88 N CA 1.421 54.478 53.050 0.011 0.000 0.870 88 N CB -0.160 38.337 38.487 0.017 0.000 0.975 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 L N -0.845 120.382 121.223 0.006 0.000 2.425 89 L HA 0.119 4.460 4.340 0.000 0.000 0.215 89 L C 1.985 178.851 176.870 -0.008 0.000 1.065 89 L CA -0.113 54.729 54.840 0.003 0.000 0.842 89 L CB -0.184 41.877 42.059 0.004 0.000 1.033 89 L HN -0.010 nan 8.230 nan 0.000 0.474 90 L N 0.671 121.886 121.223 -0.012 0.000 2.042 90 L HA -0.200 4.140 4.340 0.000 0.000 0.210 90 L C 2.910 179.765 176.870 -0.025 0.000 1.076 90 L CA 2.660 57.486 54.840 -0.024 0.000 0.749 90 L CB -1.598 40.450 42.059 -0.019 0.000 0.893 90 L HN 0.445 nan 8.230 nan 0.000 0.432 91 T N -3.741 110.806 114.554 -0.012 0.000 2.759 91 T HA -0.261 4.089 4.350 0.000 0.000 0.269 91 T C 1.770 176.466 174.700 -0.008 0.000 1.042 91 T CA 1.227 63.322 62.100 -0.008 0.000 1.140 91 T CB -0.381 68.486 68.868 -0.000 0.000 0.864 91 T HN 0.385 nan 8.240 nan 0.000 0.455 92 Q N 0.780 120.577 119.800 -0.004 0.000 2.291 92 Q HA 0.125 4.465 4.340 0.000 0.000 0.205 92 Q C 2.062 178.064 176.000 0.003 0.000 0.970 92 Q CA 1.057 56.863 55.803 0.005 0.000 0.876 92 Q CB -0.319 28.427 28.738 0.013 0.000 0.935 92 Q HN 0.876 nan 8.270 nan 0.000 0.455 93 I N -4.482 116.069 120.570 -0.031 0.000 3.891 93 I HA 0.410 4.580 4.170 0.000 0.000 0.331 93 I C 0.684 176.735 176.117 -0.110 0.000 1.406 93 I CA 0.218 61.469 61.300 -0.082 0.000 1.139 93 I CB 0.043 37.937 38.000 -0.178 0.000 1.056 93 I HN 0.081 nan 8.210 nan 0.000 0.399 94 G N 1.724 110.496 108.800 -0.047 0.000 2.225 94 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 94 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 94 G C 0.260 175.131 174.900 -0.048 0.000 1.024 94 G CA 0.232 45.312 45.100 -0.034 0.000 0.784 94 G HN 0.666 nan 8.290 nan 0.000 0.507 95 C N 1.870 121.134 119.300 -0.059 0.000 2.514 95 C HA 0.804 5.264 4.460 0.000 0.000 0.392 95 C C 1.233 176.209 174.990 -0.023 0.000 1.294 95 C CA 0.663 59.650 59.018 -0.051 0.000 1.957 95 C CB -0.314 27.390 27.740 -0.060 0.000 2.541 95 C HN 1.069 nan 8.230 nan 0.000 0.569 96 T N 4.569 119.115 114.554 -0.012 0.000 2.907 96 T HA 0.693 5.043 4.350 0.000 0.000 0.290 96 T C -0.987 173.724 174.700 0.018 0.000 1.066 96 T CA -0.882 61.220 62.100 0.004 0.000 1.012 96 T CB 1.329 70.200 68.868 0.004 0.000 1.184 96 T HN 0.501 nan 8.240 nan 0.000 0.522 97 L N 1.864 123.109 121.223 0.038 0.000 2.329 97 L HA 0.692 5.032 4.340 0.000 0.000 0.279 97 L C -1.082 175.850 176.870 0.104 0.000 1.014 97 L CA -0.507 54.377 54.840 0.074 0.000 0.814 97 L CB 1.411 43.524 42.059 0.090 0.000 1.257 97 L HN 0.913 nan 8.230 nan 0.000 0.424 98 N N 3.946 122.731 118.700 0.141 0.000 2.287 98 N HA 0.786 5.526 4.740 0.000 0.000 0.289 98 N C -1.254 174.414 175.510 0.264 0.000 1.066 98 N CA -0.523 52.603 53.050 0.126 0.000 0.841 98 N CB 2.032 40.551 38.487 0.053 0.000 1.599 98 N HN 0.399 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.012 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574