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 2fns_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.759 120.572 119.800 0.022 0.000 2.322 2 Q HA 0.675 5.014 4.340 -0.002 0.000 0.265 2 Q C -1.178 174.836 176.000 0.025 0.000 0.985 2 Q CA -0.666 55.149 55.803 0.020 0.000 0.849 2 Q CB 1.115 29.868 28.738 0.025 0.000 1.274 2 Q HN 0.400 nan 8.270 nan 0.000 0.449 3 I N 4.091 124.671 120.570 0.016 0.000 2.355 3 I HA 0.257 4.426 4.170 -0.002 0.000 0.288 3 I C 0.453 176.576 176.117 0.010 0.000 0.999 3 I CA -0.715 60.597 61.300 0.020 0.000 1.163 3 I CB 1.751 39.758 38.000 0.010 0.000 1.316 3 I HN 0.701 nan 8.210 nan 0.000 0.454 4 T N 3.637 118.209 114.554 0.031 0.000 2.816 4 T HA 0.437 4.786 4.350 -0.002 0.000 0.282 4 T C 0.537 175.214 174.700 -0.037 0.000 0.993 4 T CA -0.552 61.540 62.100 -0.015 0.000 0.994 4 T CB 1.316 70.225 68.868 0.068 0.000 1.025 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.151 120.971 121.223 -0.168 0.000 2.910 5 L HA 0.310 4.649 4.340 -0.002 0.000 0.252 5 L C 1.366 178.172 176.870 -0.107 0.000 1.195 5 L CA -0.567 54.193 54.840 -0.134 0.000 1.003 5 L CB -0.244 41.710 42.059 -0.176 0.000 1.328 5 L HN 0.781 nan 8.230 nan 0.000 0.540 6 W N 1.869 123.162 121.300 -0.012 0.000 2.325 6 W HA -0.200 4.459 4.660 -0.002 0.000 0.299 6 W C 1.598 178.110 176.519 -0.012 0.000 1.215 6 W CA 1.137 58.474 57.345 -0.012 0.000 1.244 6 W CB -0.040 29.415 29.460 -0.008 0.000 1.140 6 W HN 0.104 nan 8.180 nan 0.000 0.523 7 K N 0.520 121.052 120.400 0.220 0.000 2.378 7 K HA 0.544 4.863 4.320 -0.002 0.000 0.244 7 K C -0.310 176.329 176.600 0.064 0.000 1.039 7 K CA -1.044 55.315 56.287 0.120 0.000 0.863 7 K CB 0.340 32.902 32.500 0.103 0.000 1.326 7 K HN -0.060 nan 8.250 nan 0.000 0.460 8 R N 1.915 122.439 120.500 0.040 0.000 2.538 8 R HA 0.095 4.434 4.340 -0.002 0.000 0.282 8 R C -1.886 174.426 176.300 0.020 0.000 1.009 8 R CA -1.108 55.003 56.100 0.019 0.000 1.063 8 R CB 0.325 30.632 30.300 0.013 0.000 0.945 8 R HN 0.489 nan 8.270 nan 0.000 0.414 9 P HA 0.054 nan 4.420 nan 0.000 0.237 9 P C -0.768 176.535 177.300 0.006 0.000 1.788 9 P CA 0.205 63.310 63.100 0.008 0.000 1.061 9 P CB 0.129 31.827 31.700 -0.004 0.000 1.967 10 L N 3.119 124.349 121.223 0.011 0.000 2.292 10 L HA 0.454 4.793 4.340 -0.002 0.000 0.284 10 L C 0.767 177.643 176.870 0.010 0.000 1.065 10 L CA -0.799 54.046 54.840 0.008 0.000 0.806 10 L CB 1.635 43.699 42.059 0.009 0.000 1.175 10 L HN 0.117 nan 8.230 nan 0.000 0.431 11 V N -0.658 119.260 119.914 0.008 0.000 3.040 11 V HA 0.594 4.713 4.120 -0.002 0.000 0.312 11 V C -0.052 176.047 176.094 0.009 0.000 1.115 11 V CA -0.648 61.658 62.300 0.011 0.000 0.998 11 V CB 1.834 33.665 31.823 0.012 0.000 1.042 11 V HN 0.622 nan 8.190 nan 0.000 0.433 12 T N 4.585 119.145 114.554 0.011 0.000 2.832 12 T HA 0.657 5.006 4.350 -0.002 0.000 0.296 12 T C -0.106 174.600 174.700 0.010 0.000 0.968 12 T CA 0.290 62.394 62.100 0.008 0.000 1.107 12 T CB 0.513 69.385 68.868 0.008 0.000 0.916 12 T HN 1.010 nan 8.240 nan 0.000 0.517 13 I N 0.253 120.826 120.570 0.005 0.000 2.797 13 I HA 0.798 4.967 4.170 -0.002 0.000 0.307 13 I C -0.364 175.754 176.117 0.001 0.000 1.033 13 I CA -1.341 59.963 61.300 0.007 0.000 1.071 13 I CB 1.819 39.821 38.000 0.004 0.000 1.255 13 I HN 0.450 nan 8.210 nan 0.000 0.445 14 R N 4.182 124.683 120.500 0.002 0.000 2.621 14 R HA 0.783 5.122 4.340 -0.002 0.000 0.292 14 R C -1.829 174.466 176.300 -0.008 0.000 0.969 14 R CA -0.650 55.447 56.100 -0.004 0.000 0.887 14 R CB 1.468 31.767 30.300 -0.002 0.000 1.180 14 R HN 0.858 nan 8.270 nan 0.000 0.450 15 I N 4.978 125.538 120.570 -0.018 0.000 2.468 15 I HA 0.328 4.497 4.170 -0.002 0.000 0.285 15 I C 0.870 176.970 176.117 -0.027 0.000 1.039 15 I CA -0.360 60.925 61.300 -0.025 0.000 1.074 15 I CB 1.714 39.689 38.000 -0.040 0.000 1.228 15 I HN 1.046 nan 8.210 nan 0.000 0.436 16 G N 4.925 113.713 108.800 -0.020 0.000 2.629 16 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.313 16 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.313 16 G C 0.833 175.724 174.900 -0.015 0.000 1.217 16 G CA 0.356 45.445 45.100 -0.018 0.000 0.994 16 G HN 0.955 nan 8.290 nan 0.000 0.549 17 G N -0.192 108.598 108.800 -0.017 0.000 3.383 17 G HA2 0.451 4.410 3.960 -0.002 0.000 0.251 17 G HA3 0.451 4.410 3.960 -0.002 0.000 0.251 17 G C 0.445 175.335 174.900 -0.016 0.000 1.203 17 G CA 0.705 45.797 45.100 -0.014 0.000 0.852 17 G HN 0.514 nan 8.290 nan 0.000 0.531 18 Q N 0.551 120.339 119.800 -0.020 0.000 2.333 18 Q HA 0.410 4.749 4.340 -0.002 0.000 0.267 18 Q C -1.053 174.935 176.000 -0.019 0.000 1.012 18 Q CA -0.526 55.263 55.803 -0.023 0.000 0.824 18 Q CB 2.452 31.170 28.738 -0.034 0.000 1.290 18 Q HN -0.003 nan 8.270 nan 0.000 0.449 19 L N 2.704 123.918 121.223 -0.016 0.000 2.307 19 L HA 0.589 4.927 4.340 -0.002 0.000 0.284 19 L C 0.042 176.904 176.870 -0.014 0.000 1.023 19 L CA -0.382 54.451 54.840 -0.012 0.000 0.810 19 L CB 1.051 43.105 42.059 -0.008 0.000 1.231 19 L HN 0.350 nan 8.230 nan 0.000 0.423 20 K N 1.552 121.945 120.400 -0.012 0.000 2.464 20 K HA 0.557 4.876 4.320 -0.002 0.000 0.253 20 K C -0.336 176.260 176.600 -0.007 0.000 0.933 20 K CA -0.555 55.724 56.287 -0.012 0.000 0.801 20 K CB 2.392 34.882 32.500 -0.017 0.000 1.271 20 K HN 0.674 nan 8.250 nan 0.000 0.430 21 E N 0.927 121.124 120.200 -0.006 0.000 2.229 21 E HA 0.594 4.942 4.350 -0.002 0.000 0.283 21 E C -0.771 175.826 176.600 -0.004 0.000 1.030 21 E CA -0.611 55.787 56.400 -0.003 0.000 0.836 21 E CB 1.289 30.988 29.700 -0.002 0.000 1.068 21 E HN 0.630 nan 8.360 nan 0.000 0.401 22 A N 2.025 124.843 122.820 -0.002 0.000 2.475 22 A HA 0.724 5.043 4.320 -0.002 0.000 0.301 22 A C -1.054 176.528 177.584 -0.003 0.000 1.059 22 A CA -0.623 51.412 52.037 -0.004 0.000 0.710 22 A CB 1.560 20.558 19.000 -0.005 0.000 1.288 22 A HN 0.953 nan 8.150 nan 0.000 0.408 23 L N 1.998 123.217 121.223 -0.006 0.000 2.265 23 L HA 0.487 4.826 4.340 -0.002 0.000 0.288 23 L C -0.623 176.242 176.870 -0.009 0.000 1.058 23 L CA -0.208 54.628 54.840 -0.007 0.000 0.809 23 L CB 0.635 42.688 42.059 -0.009 0.000 1.179 23 L HN 0.598 nan 8.230 nan 0.000 0.429 24 L N 5.778 126.995 121.223 -0.010 0.000 2.407 24 L HA 0.237 4.576 4.340 -0.002 0.000 0.282 24 L C 0.204 177.064 176.870 -0.017 0.000 1.110 24 L CA 0.286 55.117 54.840 -0.013 0.000 0.863 24 L CB -0.178 41.872 42.059 -0.015 0.000 1.207 24 L HN 0.706 nan 8.230 nan 0.000 0.454 25 N N 1.469 120.159 118.700 -0.017 0.000 2.682 25 N HA 0.090 4.829 4.740 -0.002 0.000 0.252 25 N C 1.095 176.594 175.510 -0.019 0.000 1.081 25 N CA -0.189 52.849 53.050 -0.019 0.000 0.844 25 N CB 0.987 39.463 38.487 -0.019 0.000 1.167 25 N HN 0.630 nan 8.380 nan 0.000 0.523 26 T N -0.773 113.769 114.554 -0.020 0.000 3.007 26 T HA -0.041 4.308 4.350 -0.002 0.000 0.270 26 T C 1.757 176.447 174.700 -0.017 0.000 1.107 26 T CA 0.946 63.036 62.100 -0.016 0.000 1.118 26 T CB -0.120 68.740 68.868 -0.014 0.000 0.889 26 T HN 0.413 nan 8.240 nan 0.000 0.506 27 G N 0.816 109.602 108.800 -0.023 0.000 2.744 27 G HA2 0.442 4.400 3.960 -0.002 0.000 0.211 27 G HA3 0.442 4.400 3.960 -0.002 0.000 0.211 27 G C 0.466 175.351 174.900 -0.026 0.000 1.143 27 G CA 0.091 45.176 45.100 -0.026 0.000 0.788 27 G HN 0.851 nan 8.290 nan 0.000 0.534 28 A N 0.397 123.204 122.820 -0.022 0.000 2.288 28 A HA 0.536 4.855 4.320 -0.002 0.000 0.320 28 A C 0.680 178.257 177.584 -0.011 0.000 1.217 28 A CA -0.506 51.518 52.037 -0.021 0.000 0.840 28 A CB 0.935 19.924 19.000 -0.020 0.000 1.179 28 A HN 0.042 nan 8.150 nan 0.000 0.504 29 D N 0.982 121.377 120.400 -0.008 0.000 2.144 29 D HA -0.061 4.578 4.640 -0.002 0.000 0.199 29 D C 0.023 176.327 176.300 0.007 0.000 0.984 29 D CA 1.546 55.547 54.000 0.002 0.000 0.834 29 D CB 0.220 41.025 40.800 0.007 0.000 0.955 29 D HN 0.639 nan 8.370 nan 0.000 0.465 30 D N -0.431 119.973 120.400 0.007 0.000 2.414 30 D HA 0.269 4.907 4.640 -0.002 0.000 0.241 30 D C -0.323 175.985 176.300 0.012 0.000 1.008 30 D CA -0.344 53.665 54.000 0.016 0.000 1.001 30 D CB 1.580 42.395 40.800 0.025 0.000 1.277 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 T N 0.554 115.119 114.554 0.020 0.000 2.767 31 T HA 0.455 4.804 4.350 -0.002 0.000 0.284 31 T C -0.206 174.507 174.700 0.021 0.000 0.973 31 T CA -0.498 61.612 62.100 0.016 0.000 0.996 31 T CB 0.951 69.829 68.868 0.018 0.000 0.927 31 T HN 0.059 nan 8.240 nan 0.000 0.456 32 V N 5.520 125.441 119.914 0.011 0.000 2.525 32 V HA 0.529 4.648 4.120 -0.002 0.000 0.299 32 V C -0.475 175.620 176.094 0.000 0.000 1.034 32 V CA -0.864 61.443 62.300 0.011 0.000 0.863 32 V CB 1.381 33.207 31.823 0.005 0.000 0.999 32 V HN 0.722 nan 8.190 nan 0.000 0.423 33 L N 3.947 125.169 121.223 -0.002 0.000 2.341 33 L HA 0.730 5.068 4.340 -0.002 0.000 0.267 33 L C 0.036 176.894 176.870 -0.020 0.000 1.009 33 L CA -0.768 54.063 54.840 -0.016 0.000 0.819 33 L CB 2.332 44.374 42.059 -0.027 0.000 1.323 33 L HN 0.834 nan 8.230 nan 0.000 0.425 34 E N 0.193 120.378 120.200 -0.024 0.000 2.250 34 E HA 0.302 4.651 4.350 -0.002 0.000 0.269 34 E C -0.861 175.716 176.600 -0.038 0.000 1.018 34 E CA -0.791 55.592 56.400 -0.028 0.000 0.873 34 E CB 1.097 30.784 29.700 -0.022 0.000 1.134 34 E HN 0.505 nan 8.360 nan 0.000 0.403 35 E N 0.803 120.978 120.200 -0.042 0.000 2.272 35 E HA -0.193 4.156 4.350 -0.002 0.000 0.160 35 E C -1.027 175.537 176.600 -0.061 0.000 1.627 35 E CA 0.484 56.856 56.400 -0.048 0.000 0.641 35 E CB -0.372 29.306 29.700 -0.036 0.000 1.060 35 E HN 0.416 nan 8.360 nan 0.000 0.324 36 M N 0.930 120.479 119.600 -0.085 0.000 2.165 36 M HA 0.202 4.681 4.480 -0.002 0.000 0.283 36 M C 0.064 176.268 176.300 -0.161 0.000 0.978 36 M CA -0.272 54.958 55.300 -0.118 0.000 0.948 36 M CB 1.483 34.000 32.600 -0.138 0.000 1.599 36 M HN 0.266 nan 8.290 nan 0.000 0.450 37 N N 4.818 123.437 118.700 -0.135 0.000 2.458 37 N HA 0.679 5.418 4.740 -0.002 0.000 0.270 37 N C -1.004 174.375 175.510 -0.218 0.000 1.102 37 N CA -0.028 52.937 53.050 -0.142 0.000 0.967 37 N CB 0.766 39.210 38.487 -0.071 0.000 1.078 37 N HN 0.657 nan 8.380 nan 0.000 0.471 38 L N 1.894 122.897 121.223 -0.366 0.000 2.370 38 L HA 0.650 4.989 4.340 -0.002 0.000 0.266 38 L C -1.913 174.855 176.870 -0.169 0.000 1.002 38 L CA -1.809 52.762 54.840 -0.448 0.000 0.818 38 L CB 2.612 44.045 42.059 -1.044 0.000 1.325 38 L HN 0.519 nan 8.230 nan 0.000 0.418 39 P HA 0.436 nan 4.420 nan 0.000 0.277 39 P C -0.127 177.307 177.300 0.223 0.000 1.240 39 P CA 0.160 63.313 63.100 0.089 0.000 0.798 39 P CB 1.330 33.061 31.700 0.051 0.000 0.979 40 G N 0.909 109.853 108.800 0.239 0.000 2.661 40 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.685 40 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.685 40 G C -0.697 174.375 174.900 0.288 0.000 1.298 40 G CA -0.450 44.791 45.100 0.234 0.000 0.855 40 G HN 0.921 nan 8.290 nan 0.000 0.560 41 K N -0.213 120.267 120.400 0.133 0.000 2.319 41 K HA 0.540 4.859 4.320 -0.002 0.000 0.265 41 K C 0.322 176.898 176.600 -0.040 0.000 1.000 41 K CA 0.160 56.440 56.287 -0.011 0.000 0.943 41 K CB 0.970 33.413 32.500 -0.094 0.000 0.950 41 K HN 1.186 nan 8.250 nan 0.000 0.485 42 W N 0.501 121.632 121.300 -0.282 0.000 3.083 42 W HA 0.461 5.121 4.660 -0.001 0.000 0.333 42 W C -1.580 174.784 176.519 -0.258 0.000 1.217 42 W CA -1.114 55.943 57.345 -0.480 0.000 1.170 42 W CB 0.750 29.598 29.460 -1.020 0.000 1.437 42 W HN 0.725 nan 8.180 nan 0.000 0.557 43 K N 1.129 121.541 120.400 0.020 0.000 2.371 43 K HA 0.582 4.901 4.320 -0.002 0.000 0.251 43 K C -2.888 173.846 176.600 0.223 0.000 0.934 43 K CA -1.939 54.337 56.287 -0.018 0.000 0.798 43 K CB 2.312 34.773 32.500 -0.064 0.000 1.204 43 K HN -0.095 nan 8.250 nan 0.000 0.427 44 P HA -0.033 nan 4.420 nan 0.000 0.265 44 P C -1.183 176.192 177.300 0.125 0.000 1.187 44 P CA 0.106 63.346 63.100 0.232 0.000 0.766 44 P CB 0.475 32.279 31.700 0.173 0.000 0.820 45 K N 2.355 122.824 120.400 0.114 0.000 2.532 45 K HA 0.533 4.852 4.320 -0.002 0.000 0.265 45 K C -1.303 175.357 176.600 0.101 0.000 0.948 45 K CA -0.734 55.608 56.287 0.092 0.000 0.842 45 K CB 1.292 33.845 32.500 0.090 0.000 1.392 45 K HN 0.278 nan 8.250 nan 0.000 0.436 46 M N 4.920 124.589 119.600 0.115 0.000 2.294 46 M HA 0.452 4.931 4.480 -0.002 0.000 0.335 46 M C -0.354 176.129 176.300 0.306 0.000 1.079 46 M CA -0.733 54.682 55.300 0.190 0.000 0.982 46 M CB 0.832 33.501 32.600 0.114 0.000 1.651 46 M HN 0.592 nan 8.290 nan 0.000 0.437 47 I N -0.389 120.364 120.570 0.305 0.000 2.647 47 I HA 0.976 5.145 4.170 -0.002 0.000 0.295 47 I C -0.161 175.859 176.117 -0.162 0.000 1.078 47 I CA -0.767 60.623 61.300 0.150 0.000 1.048 47 I CB 2.356 40.385 38.000 0.049 0.000 1.239 47 I HN 0.632 nan 8.210 nan 0.000 0.421 48 G N 2.370 110.777 108.800 -0.655 0.000 2.453 48 G HA2 0.830 4.789 3.960 -0.002 0.000 0.323 48 G HA3 0.830 4.789 3.960 -0.002 0.000 0.323 48 G C -0.717 173.844 174.900 -0.564 0.000 1.198 48 G CA -0.618 43.713 45.100 -1.280 0.000 0.959 48 G HN 1.111 nan 8.290 nan 0.000 0.482 49 G N -0.567 107.975 108.800 -0.431 0.000 2.815 49 G HA2 0.450 4.409 3.960 -0.002 0.000 0.305 49 G HA3 0.450 4.409 3.960 -0.002 0.000 0.305 49 G C -0.639 174.157 174.900 -0.173 0.000 1.277 49 G CA -0.923 44.038 45.100 -0.233 0.000 0.795 49 G HN 0.566 nan 8.290 nan 0.000 0.528 50 I N 1.669 122.176 120.570 -0.104 0.000 2.906 50 I HA 0.171 4.340 4.170 -0.002 0.000 0.301 50 I C 1.761 177.843 176.117 -0.059 0.000 1.221 50 I CA 2.502 63.762 61.300 -0.066 0.000 1.435 50 I CB -0.109 37.863 38.000 -0.047 0.000 1.345 50 I HN 1.477 nan 8.210 nan 0.000 0.558 51 G N 4.025 112.804 108.800 -0.036 0.000 2.308 51 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.221 51 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.221 51 G C 0.559 175.462 174.900 0.005 0.000 1.032 51 G CA 0.037 45.129 45.100 -0.015 0.000 0.623 51 G HN 1.658 nan 8.290 nan 0.000 0.506 52 G N -1.116 107.669 108.800 -0.025 0.000 2.236 52 G HA2 0.457 4.416 3.960 -0.002 0.000 0.231 52 G HA3 0.457 4.416 3.960 -0.002 0.000 0.231 52 G C -0.955 173.912 174.900 -0.054 0.000 1.334 52 G CA -0.088 45.045 45.100 0.056 0.000 1.137 52 G HN 1.055 nan 8.290 nan 0.000 0.482 53 F N 0.938 120.891 119.950 0.004 0.000 2.538 53 F HA 0.810 5.336 4.527 -0.002 0.000 0.325 53 F C 0.867 176.671 175.800 0.006 0.000 1.066 53 F CA -0.595 57.409 58.000 0.006 0.000 0.946 53 F CB 1.945 40.949 39.000 0.008 0.000 1.199 53 F HN 0.621 nan 8.300 nan 0.000 0.473 54 I N -0.621 120.051 120.570 0.170 0.000 2.740 54 I HA 0.571 4.740 4.170 -0.002 0.000 0.303 54 I C -1.008 175.182 176.117 0.120 0.000 1.044 54 I CA -1.114 60.253 61.300 0.111 0.000 1.064 54 I CB 2.108 40.138 38.000 0.050 0.000 1.249 54 I HN 0.443 nan 8.210 nan 0.000 0.433 55 K N 3.988 124.437 120.400 0.082 0.000 2.201 55 K HA 0.633 4.952 4.320 -0.002 0.000 0.278 55 K C -0.825 175.803 176.600 0.046 0.000 1.027 55 K CA -0.556 55.774 56.287 0.071 0.000 0.909 55 K CB 1.401 33.935 32.500 0.056 0.000 1.062 55 K HN 0.676 nan 8.250 nan 0.000 0.465 56 V N 0.817 120.762 119.914 0.053 0.000 3.102 56 V HA 0.619 4.738 4.120 -0.002 0.000 0.312 56 V C -0.972 175.139 176.094 0.029 0.000 1.135 56 V CA -1.287 61.031 62.300 0.030 0.000 1.022 56 V CB 1.805 33.656 31.823 0.048 0.000 1.056 56 V HN 0.753 nan 8.190 nan 0.000 0.436 57 R N 1.527 122.014 120.500 -0.022 0.000 2.294 57 R HA 0.466 4.805 4.340 -0.002 0.000 0.319 57 R C -0.577 175.752 176.300 0.049 0.000 0.984 57 R CA -0.433 55.638 56.100 -0.047 0.000 0.861 57 R CB 1.716 31.734 30.300 -0.471 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.545 123.388 119.800 0.071 0.000 2.322 58 Q HA 0.164 4.503 4.340 -0.002 0.000 0.256 58 Q C -1.374 174.635 176.000 0.015 0.000 0.960 58 Q CA -0.296 55.559 55.803 0.087 0.000 0.934 58 Q CB 0.595 29.381 28.738 0.080 0.000 1.200 58 Q HN 0.489 nan 8.270 nan 0.000 0.435 59 Y N 2.261 122.633 120.300 0.121 0.000 2.360 59 Y HA 0.329 4.878 4.550 -0.001 0.000 0.337 59 Y C -0.129 175.818 175.900 0.077 0.000 1.039 59 Y CA -0.809 57.362 58.100 0.118 0.000 1.109 59 Y CB 1.493 40.008 38.460 0.092 0.000 1.201 59 Y HN 0.594 nan 8.280 nan 0.000 0.458 60 D N 1.863 122.383 120.400 0.201 0.000 2.268 60 D HA 0.202 4.841 4.640 -0.002 0.000 0.249 60 D C -0.335 176.034 176.300 0.114 0.000 1.008 60 D CA -0.187 53.888 54.000 0.126 0.000 0.939 60 D CB 1.088 41.937 40.800 0.082 0.000 1.170 60 D HN 0.492 nan 8.370 nan 0.000 0.468 61 Q N -0.022 119.826 119.800 0.080 0.000 2.468 61 Q HA -0.163 4.176 4.340 -0.002 0.000 0.289 61 Q C -0.572 175.463 176.000 0.059 0.000 1.299 61 Q CA 0.612 56.452 55.803 0.062 0.000 0.838 61 Q CB -1.304 27.468 28.738 0.056 0.000 1.195 61 Q HN 0.397 nan 8.270 nan 0.000 0.456 62 I N 1.674 122.279 120.570 0.059 0.000 2.304 62 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 62 I C -1.879 174.252 176.117 0.024 0.000 1.018 62 I CA -2.421 58.901 61.300 0.037 0.000 1.260 62 I CB 0.705 38.723 38.000 0.031 0.000 1.390 62 I HN -0.152 nan 8.210 nan 0.000 0.475 63 P HA 0.191 nan 4.420 nan 0.000 0.271 63 P C -0.643 176.662 177.300 0.008 0.000 1.220 63 P CA -0.058 63.050 63.100 0.014 0.000 0.768 63 P CB 0.808 32.515 31.700 0.012 0.000 0.848 64 V N 3.105 123.028 119.914 0.014 0.000 2.525 64 V HA 0.250 4.368 4.120 -0.002 0.000 0.299 64 V C 0.096 176.204 176.094 0.023 0.000 1.034 64 V CA -0.683 61.624 62.300 0.012 0.000 0.863 64 V CB 1.917 33.747 31.823 0.011 0.000 0.999 64 V HN 0.478 nan 8.190 nan 0.000 0.423 65 E N 5.193 125.405 120.200 0.020 0.000 2.194 65 E HA 0.460 4.809 4.350 -0.002 0.000 0.284 65 E C -1.308 175.315 176.600 0.039 0.000 1.035 65 E CA -0.300 56.118 56.400 0.031 0.000 0.836 65 E CB 1.145 30.856 29.700 0.018 0.000 1.070 65 E HN 0.662 nan 8.360 nan 0.000 0.401 66 I N 4.225 124.836 120.570 0.068 0.000 2.448 66 I HA 0.123 4.292 4.170 -0.002 0.000 0.281 66 I C 0.060 176.254 176.117 0.129 0.000 1.027 66 I CA -0.704 60.638 61.300 0.070 0.000 1.111 66 I CB 1.075 39.102 38.000 0.046 0.000 1.236 66 I HN 0.613 nan 8.210 nan 0.000 0.452 67 C N 5.051 124.410 119.300 0.099 0.000 4.028 67 C HA -0.160 4.299 4.460 -0.002 0.000 0.300 67 C C 1.639 176.731 174.990 0.171 0.000 1.399 67 C CA 0.659 59.752 59.018 0.126 0.000 2.051 67 C CB -2.612 25.208 27.740 0.132 0.000 1.318 67 C HN 1.313 nan 8.230 nan 0.000 0.696 68 G N -1.238 107.607 108.800 0.074 0.000 2.179 68 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 68 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 68 G C -0.322 174.479 174.900 -0.165 0.000 0.977 68 G CA 0.693 45.766 45.100 -0.044 0.000 0.641 68 G HN 0.895 nan 8.290 nan 0.000 0.533 69 H N 0.483 119.555 119.070 0.003 0.000 2.458 69 H HA 0.664 5.218 4.556 -0.002 0.000 0.330 69 H C 0.558 175.888 175.328 0.003 0.000 1.111 69 H CA 0.477 56.528 56.048 0.004 0.000 1.245 69 H CB 1.244 31.008 29.762 0.004 0.000 1.456 69 H HN 0.510 nan 8.280 nan 0.000 0.488 70 K N 1.896 122.349 120.400 0.089 0.000 2.273 70 K HA 0.674 4.992 4.320 -0.002 0.000 0.287 70 K C -0.124 176.513 176.600 0.062 0.000 1.089 70 K CA -0.302 56.018 56.287 0.055 0.000 0.909 70 K CB 0.063 32.579 32.500 0.027 0.000 1.123 70 K HN 0.798 nan 8.250 nan 0.000 0.473 71 A N 2.427 125.279 122.820 0.053 0.000 2.312 71 A HA 0.864 5.183 4.320 -0.002 0.000 0.326 71 A C -0.401 177.202 177.584 0.032 0.000 1.172 71 A CA -0.669 51.392 52.037 0.041 0.000 0.821 71 A CB 0.333 19.354 19.000 0.035 0.000 1.166 71 A HN 0.776 nan 8.150 nan 0.000 0.493 72 I N 2.031 122.619 120.570 0.030 0.000 2.468 72 I HA 0.636 4.805 4.170 -0.002 0.000 0.285 72 I C 0.493 176.630 176.117 0.032 0.000 1.039 72 I CA -0.127 61.190 61.300 0.029 0.000 1.074 72 I CB 1.974 39.991 38.000 0.028 0.000 1.228 72 I HN 0.891 nan 8.210 nan 0.000 0.436 73 G N 3.375 112.197 108.800 0.037 0.000 2.500 73 G HA2 0.294 4.253 3.960 -0.002 0.000 0.299 73 G HA3 0.294 4.253 3.960 -0.002 0.000 0.299 73 G C -1.193 173.740 174.900 0.056 0.000 1.242 73 G CA -0.418 44.707 45.100 0.042 0.000 0.859 73 G HN 0.282 nan 8.290 nan 0.000 0.481 74 T N 0.496 115.085 114.554 0.058 0.000 2.851 74 T HA 0.498 4.847 4.350 -0.002 0.000 0.298 74 T C -0.298 174.450 174.700 0.079 0.000 0.977 74 T CA 0.146 62.293 62.100 0.079 0.000 1.126 74 T CB 1.159 70.069 68.868 0.070 0.000 0.916 74 T HN 0.532 nan 8.240 nan 0.000 0.529 75 V N 5.586 125.566 119.914 0.111 0.000 2.483 75 V HA 0.407 4.526 4.120 -0.002 0.000 0.297 75 V C -0.133 176.053 176.094 0.153 0.000 1.027 75 V CA -0.867 61.489 62.300 0.094 0.000 0.855 75 V CB 1.463 33.317 31.823 0.052 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.081 126.370 121.223 0.109 0.000 2.334 76 L HA 0.721 5.060 4.340 -0.002 0.000 0.277 76 L C -0.593 176.333 176.870 0.094 0.000 1.075 76 L CA -0.797 54.115 54.840 0.120 0.000 0.804 76 L CB 1.705 43.811 42.059 0.079 0.000 1.174 76 L HN 0.326 nan 8.230 nan 0.000 0.438 77 V N 1.567 121.546 119.914 0.108 0.000 2.483 77 V HA 0.925 5.044 4.120 -0.002 0.000 0.297 77 V C 0.285 176.383 176.094 0.007 0.000 1.027 77 V CA -0.222 62.106 62.300 0.048 0.000 0.855 77 V CB 1.258 33.113 31.823 0.054 0.000 0.995 77 V HN 1.040 nan 8.190 nan 0.000 0.424 78 G N 5.091 113.886 108.800 -0.008 0.000 2.348 78 G HA2 0.452 4.411 3.960 -0.002 0.000 0.296 78 G HA3 0.452 4.411 3.960 -0.002 0.000 0.296 78 G C -3.119 171.773 174.900 -0.014 0.000 1.258 78 G CA -0.431 44.659 45.100 -0.018 0.000 0.868 78 G HN 0.386 nan 8.290 nan 0.000 0.488 79 P HA 0.205 nan 4.420 nan 0.000 0.220 79 P C 0.271 177.567 177.300 -0.006 0.000 1.778 79 P CA 0.170 63.265 63.100 -0.008 0.000 0.912 79 P CB -0.096 31.601 31.700 -0.004 0.000 1.861 80 T N 2.338 116.887 114.554 -0.008 0.000 2.901 80 T HA 0.164 4.513 4.350 -0.002 0.000 0.301 80 T C -0.904 173.789 174.700 -0.012 0.000 1.012 80 T CA -1.456 60.637 62.100 -0.011 0.000 1.135 80 T CB 0.419 69.280 68.868 -0.012 0.000 0.936 80 T HN 0.109 nan 8.240 nan 0.000 0.539 81 P HA 0.089 nan 4.420 nan 0.000 0.221 81 P C 0.251 177.544 177.300 -0.011 0.000 1.150 81 P CA 0.455 63.548 63.100 -0.011 0.000 0.800 81 P CB 0.265 31.958 31.700 -0.012 0.000 0.787 82 V N 0.447 120.354 119.914 -0.013 0.000 2.841 82 V HA 0.348 4.467 4.120 -0.002 0.000 0.310 82 V C -1.000 175.086 176.094 -0.012 0.000 1.090 82 V CA -1.140 61.153 62.300 -0.012 0.000 0.930 82 V CB 2.065 33.882 31.823 -0.011 0.000 1.014 82 V HN -0.128 nan 8.190 nan 0.000 0.425 83 N N 5.212 123.905 118.700 -0.011 0.000 2.492 83 N HA 0.397 5.136 4.740 -0.002 0.000 0.262 83 N C -0.771 174.732 175.510 -0.010 0.000 1.202 83 N CA 0.440 53.483 53.050 -0.011 0.000 0.926 83 N CB 1.013 39.493 38.487 -0.012 0.000 1.078 83 N HN 0.575 nan 8.380 nan 0.000 0.454 84 I N 2.891 123.456 120.570 -0.009 0.000 2.478 84 I HA 0.249 4.418 4.170 -0.002 0.000 0.287 84 I C -0.501 175.612 176.117 -0.006 0.000 1.042 84 I CA -0.657 60.638 61.300 -0.009 0.000 1.067 84 I CB 1.873 39.866 38.000 -0.013 0.000 1.233 84 I HN 0.174 nan 8.210 nan 0.000 0.431 85 I N 5.514 126.080 120.570 -0.007 0.000 2.301 85 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 85 I C 0.881 176.994 176.117 -0.006 0.000 1.046 85 I CA 0.111 61.408 61.300 -0.005 0.000 1.282 85 I CB 0.531 38.527 38.000 -0.006 0.000 1.409 85 I HN 0.615 nan 8.210 nan 0.000 0.484 86 G N 5.805 114.603 108.800 -0.003 0.000 2.557 86 G HA2 0.384 4.343 3.960 -0.002 0.000 0.302 86 G HA3 0.384 4.343 3.960 -0.002 0.000 0.302 86 G C 0.874 175.773 174.900 -0.002 0.000 1.311 86 G CA -0.538 44.559 45.100 -0.004 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.094 120.593 120.500 -0.002 0.000 2.152 87 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 87 R C 2.396 178.697 176.300 0.002 0.000 1.117 87 R CA 1.439 57.538 56.100 -0.002 0.000 0.981 87 R CB -0.142 30.157 30.300 -0.000 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.192 119.897 118.700 0.008 0.000 2.166 88 N HA -0.190 4.548 4.740 -0.002 0.000 0.186 88 N C 1.581 177.098 175.510 0.011 0.000 1.019 88 N CA 1.492 54.550 53.050 0.012 0.000 0.856 88 N CB -0.325 38.174 38.487 0.019 0.000 0.993 88 N HN 0.288 nan 8.380 nan 0.000 0.426 89 L N -0.180 121.048 121.223 0.008 0.000 2.357 89 L HA 0.199 4.538 4.340 -0.002 0.000 0.211 89 L C 2.462 179.329 176.870 -0.005 0.000 1.075 89 L CA 0.088 54.933 54.840 0.007 0.000 0.830 89 L CB -0.232 41.832 42.059 0.009 0.000 0.996 89 L HN 0.005 nan 8.230 nan 0.000 0.467 90 L N 0.225 121.441 121.223 -0.011 0.000 2.079 90 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 90 L C 2.832 179.686 176.870 -0.027 0.000 1.081 90 L CA 1.951 56.776 54.840 -0.025 0.000 0.752 90 L CB -1.040 41.006 42.059 -0.022 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.161 111.384 114.554 -0.014 0.000 2.746 91 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 91 T C 1.773 176.468 174.700 -0.008 0.000 1.039 91 T CA 1.133 63.227 62.100 -0.010 0.000 1.142 91 T CB -0.391 68.476 68.868 -0.001 0.000 0.866 91 T HN 0.380 nan 8.240 nan 0.000 0.444 92 Q N 1.011 120.810 119.800 -0.002 0.000 2.226 92 Q HA 0.062 4.401 4.340 -0.002 0.000 0.204 92 Q C 2.369 178.375 176.000 0.010 0.000 0.975 92 Q CA 1.398 57.207 55.803 0.010 0.000 0.866 92 Q CB -0.508 28.241 28.738 0.019 0.000 0.915 92 Q HN 0.866 nan 8.270 nan 0.000 0.440 93 I N -4.281 116.275 120.570 -0.024 0.000 3.793 93 I HA 0.358 4.527 4.170 -0.002 0.000 0.315 93 I C 0.796 176.835 176.117 -0.130 0.000 1.275 93 I CA 0.528 61.779 61.300 -0.083 0.000 1.214 93 I CB 0.187 38.074 38.000 -0.188 0.000 1.018 93 I HN 0.135 nan 8.210 nan 0.000 0.439 94 G N 1.402 110.163 108.800 -0.065 0.000 2.149 94 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.235 94 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.235 94 G C 0.137 175.000 174.900 -0.062 0.000 1.018 94 G CA 0.005 45.076 45.100 -0.048 0.000 0.728 94 G HN 0.559 nan 8.290 nan 0.000 0.508 95 C N 2.137 121.396 119.300 -0.068 0.000 2.499 95 C HA 0.810 5.269 4.460 -0.002 0.000 0.386 95 C C 1.203 176.175 174.990 -0.031 0.000 1.293 95 C CA 0.766 59.748 59.018 -0.059 0.000 1.884 95 C CB -0.466 27.236 27.740 -0.063 0.000 2.509 95 C HN 1.043 nan 8.230 nan 0.000 0.566 96 T N 4.468 119.009 114.554 -0.022 0.000 2.916 96 T HA 0.645 4.994 4.350 -0.002 0.000 0.292 96 T C -0.793 173.912 174.700 0.008 0.000 1.064 96 T CA -0.811 61.285 62.100 -0.007 0.000 1.011 96 T CB 1.036 69.899 68.868 -0.008 0.000 1.152 96 T HN 0.580 nan 8.240 nan 0.000 0.510 97 L N 1.761 123.002 121.223 0.030 0.000 2.307 97 L HA 0.592 4.931 4.340 -0.002 0.000 0.282 97 L C -0.529 176.397 176.870 0.094 0.000 1.051 97 L CA -0.803 54.079 54.840 0.071 0.000 0.804 97 L CB 1.171 43.291 42.059 0.102 0.000 1.197 97 L HN 0.753 nan 8.230 nan 0.000 0.431 98 N N 3.134 121.911 118.700 0.128 0.000 2.397 98 N HA 0.712 5.451 4.740 -0.002 0.000 0.291 98 N C -1.230 174.404 175.510 0.206 0.000 1.065 98 N CA -0.510 52.586 53.050 0.077 0.000 0.884 98 N CB 1.978 40.476 38.487 0.019 0.000 1.551 98 N HN 0.407 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574