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 2nmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.870 120.677 119.800 0.013 0.000 2.330 2 Q HA 0.722 5.061 4.340 -0.001 0.000 0.269 2 Q C -1.390 174.617 176.000 0.012 0.000 1.022 2 Q CA -0.611 55.197 55.803 0.010 0.000 0.796 2 Q CB 1.191 29.940 28.738 0.017 0.000 1.271 2 Q HN 0.403 nan 8.270 nan 0.000 0.450 3 I N 3.807 124.377 120.570 -0.000 0.000 2.382 3 I HA 0.275 4.444 4.170 -0.001 0.000 0.286 3 I C 0.488 176.592 176.117 -0.021 0.000 1.002 3 I CA -0.751 60.548 61.300 -0.000 0.000 1.135 3 I CB 1.837 39.831 38.000 -0.009 0.000 1.288 3 I HN 0.711 nan 8.210 nan 0.000 0.448 4 T N 3.512 118.061 114.554 -0.009 0.000 2.754 4 T HA 0.438 4.788 4.350 -0.001 0.000 0.286 4 T C 0.477 175.085 174.700 -0.153 0.000 0.997 4 T CA -0.454 61.591 62.100 -0.091 0.000 0.982 4 T CB 1.230 70.098 68.868 0.001 0.000 1.027 4 T HN 0.505 nan 8.240 nan 0.000 0.529 5 L N -0.411 120.591 121.223 -0.368 0.000 3.014 5 L HA 0.327 4.666 4.340 -0.001 0.000 0.263 5 L C 1.197 177.907 176.870 -0.266 0.000 1.207 5 L CA -0.571 54.099 54.840 -0.284 0.000 1.017 5 L CB -0.147 41.741 42.059 -0.286 0.000 1.360 5 L HN 0.773 nan 8.230 nan 0.000 0.560 6 W N 1.343 122.637 121.300 -0.010 0.000 2.374 6 W HA -0.083 4.576 4.660 -0.001 0.000 0.288 6 W C 0.999 177.512 176.519 -0.010 0.000 1.218 6 W CA 0.454 57.793 57.345 -0.010 0.000 1.245 6 W CB 0.043 29.499 29.460 -0.007 0.000 1.126 6 W HN 0.017 nan 8.180 nan 0.000 0.545 7 K N -0.082 120.429 120.400 0.184 0.000 2.352 7 K HA 0.460 4.780 4.320 -0.001 0.000 0.240 7 K C -0.280 176.345 176.600 0.042 0.000 1.017 7 K CA -1.236 55.112 56.287 0.102 0.000 0.851 7 K CB 1.345 33.902 32.500 0.095 0.000 1.261 7 K HN -0.327 nan 8.250 nan 0.000 0.451 8 R N 2.076 122.592 120.500 0.027 0.000 2.538 8 R HA 0.021 4.360 4.340 -0.001 0.000 0.282 8 R C -1.992 174.311 176.300 0.005 0.000 1.009 8 R CA -0.959 55.145 56.100 0.006 0.000 1.063 8 R CB -0.124 30.179 30.300 0.004 0.000 0.945 8 R HN 0.317 nan 8.270 nan 0.000 0.414 9 P HA 0.077 nan 4.420 nan 0.000 0.238 9 P C -0.742 176.555 177.300 -0.005 0.000 1.794 9 P CA 0.154 63.249 63.100 -0.008 0.000 1.088 9 P CB 0.190 31.876 31.700 -0.023 0.000 1.923 10 L N 3.344 124.568 121.223 0.002 0.000 2.312 10 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 10 L C 0.886 177.759 176.870 0.005 0.000 1.070 10 L CA -0.786 54.055 54.840 0.002 0.000 0.805 10 L CB 1.611 43.673 42.059 0.005 0.000 1.174 10 L HN 0.129 nan 8.230 nan 0.000 0.434 11 V N -0.778 119.138 119.914 0.003 0.000 3.102 11 V HA 0.599 4.718 4.120 -0.001 0.000 0.312 11 V C -0.103 175.996 176.094 0.008 0.000 1.135 11 V CA -0.671 61.634 62.300 0.008 0.000 1.022 11 V CB 1.913 33.740 31.823 0.007 0.000 1.056 11 V HN 0.638 nan 8.190 nan 0.000 0.436 12 T N 4.102 118.664 114.554 0.012 0.000 2.869 12 T HA 0.656 5.005 4.350 -0.001 0.000 0.295 12 T C 0.031 174.738 174.700 0.013 0.000 0.987 12 T CA 0.200 62.306 62.100 0.010 0.000 1.109 12 T CB 0.452 69.326 68.868 0.011 0.000 0.932 12 T HN 0.958 nan 8.240 nan 0.000 0.518 13 I N -0.366 120.207 120.570 0.007 0.000 2.846 13 I HA 0.777 4.946 4.170 -0.001 0.000 0.307 13 I C -0.673 175.445 176.117 0.001 0.000 1.053 13 I CA -1.295 60.009 61.300 0.007 0.000 1.050 13 I CB 2.235 40.236 38.000 0.002 0.000 1.239 13 I HN 0.369 nan 8.210 nan 0.000 0.439 14 K N 4.967 125.368 120.400 0.001 0.000 2.463 14 K HA 0.702 5.021 4.320 -0.001 0.000 0.255 14 K C -1.851 174.743 176.600 -0.010 0.000 0.942 14 K CA -0.685 55.599 56.287 -0.005 0.000 0.814 14 K CB 2.147 34.646 32.500 -0.002 0.000 1.122 14 K HN 0.834 nan 8.250 nan 0.000 0.425 15 I N 2.555 123.113 120.570 -0.021 0.000 2.692 15 I HA 0.349 4.518 4.170 -0.001 0.000 0.293 15 I C 0.334 176.424 176.117 -0.045 0.000 1.200 15 I CA 0.078 61.359 61.300 -0.032 0.000 1.036 15 I CB 1.861 39.838 38.000 -0.039 0.000 1.258 15 I HN 0.879 nan 8.210 nan 0.000 0.421 16 G N 4.448 113.217 108.800 -0.051 0.000 2.203 16 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.263 16 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.263 16 G C 1.060 175.936 174.900 -0.040 0.000 1.012 16 G CA 0.546 45.611 45.100 -0.059 0.000 0.749 16 G HN 2.152 nan 8.290 nan 0.000 0.512 17 G N -2.093 106.690 108.800 -0.028 0.000 2.159 17 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.256 17 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.256 17 G C 0.084 174.972 174.900 -0.020 0.000 0.977 17 G CA 1.092 46.180 45.100 -0.021 0.000 0.652 17 G HN 1.232 nan 8.290 nan 0.000 0.531 18 Q N -0.642 119.144 119.800 -0.023 0.000 2.365 18 Q HA 0.682 5.021 4.340 -0.001 0.000 0.269 18 Q C -0.038 175.952 176.000 -0.017 0.000 1.061 18 Q CA -0.885 54.905 55.803 -0.021 0.000 0.816 18 Q CB 2.113 30.834 28.738 -0.027 0.000 1.325 18 Q HN 0.287 nan 8.270 nan 0.000 0.446 19 L N 2.249 123.465 121.223 -0.013 0.000 2.326 19 L HA 0.499 4.838 4.340 -0.001 0.000 0.278 19 L C -0.112 176.752 176.870 -0.010 0.000 1.092 19 L CA -0.118 54.717 54.840 -0.009 0.000 0.810 19 L CB 0.576 42.632 42.059 -0.005 0.000 1.153 19 L HN 0.444 nan 8.230 nan 0.000 0.439 20 K N 2.091 122.486 120.400 -0.009 0.000 2.509 20 K HA 0.474 4.793 4.320 -0.001 0.000 0.266 20 K C -1.260 175.337 176.600 -0.006 0.000 0.987 20 K CA -1.054 55.227 56.287 -0.010 0.000 0.868 20 K CB 2.408 34.899 32.500 -0.015 0.000 1.421 20 K HN 0.340 nan 8.250 nan 0.000 0.444 21 E N 0.795 120.992 120.200 -0.005 0.000 2.191 21 E HA 0.583 4.932 4.350 -0.001 0.000 0.278 21 E C -1.077 175.520 176.600 -0.005 0.000 0.972 21 E CA -0.507 55.891 56.400 -0.003 0.000 0.804 21 E CB 1.948 31.647 29.700 -0.001 0.000 1.110 21 E HN 0.665 nan 8.360 nan 0.000 0.394 22 A N 3.008 125.826 122.820 -0.004 0.000 2.539 22 A HA 0.607 4.926 4.320 -0.001 0.000 0.296 22 A C -0.978 176.601 177.584 -0.007 0.000 1.073 22 A CA -0.727 51.306 52.037 -0.007 0.000 0.700 22 A CB 0.927 19.923 19.000 -0.007 0.000 1.296 22 A HN 0.507 nan 8.150 nan 0.000 0.405 23 L N 1.560 122.777 121.223 -0.010 0.000 2.331 23 L HA 0.323 4.662 4.340 -0.001 0.000 0.278 23 L C -0.435 176.426 176.870 -0.015 0.000 1.106 23 L CA -0.274 54.558 54.840 -0.013 0.000 0.824 23 L CB 0.824 42.874 42.059 -0.015 0.000 1.142 23 L HN 0.558 nan 8.230 nan 0.000 0.443 24 L N 3.624 124.836 121.223 -0.018 0.000 2.325 24 L HA 0.190 4.529 4.340 -0.001 0.000 0.284 24 L C -0.255 176.600 176.870 -0.024 0.000 1.089 24 L CA 0.060 54.886 54.840 -0.022 0.000 0.836 24 L CB 0.303 42.346 42.059 -0.027 0.000 1.184 24 L HN 0.547 nan 8.230 nan 0.000 0.444 25 D N 1.995 122.382 120.400 -0.022 0.000 2.438 25 D HA 0.096 4.735 4.640 -0.001 0.000 0.257 25 D C 1.238 177.524 176.300 -0.022 0.000 1.148 25 D CA -0.355 53.631 54.000 -0.024 0.000 0.902 25 D CB 1.300 42.087 40.800 -0.022 0.000 1.062 25 D HN 0.583 nan 8.370 nan 0.000 0.518 26 T N -0.544 113.996 114.554 -0.023 0.000 2.962 26 T HA -0.011 4.339 4.350 -0.001 0.000 0.270 26 T C 1.770 176.460 174.700 -0.017 0.000 1.088 26 T CA 0.795 62.885 62.100 -0.018 0.000 1.127 26 T CB 0.025 68.884 68.868 -0.015 0.000 0.883 26 T HN 0.273 nan 8.240 nan 0.000 0.493 27 G N 0.769 109.555 108.800 -0.023 0.000 2.920 27 G HA2 0.466 4.425 3.960 -0.001 0.000 0.208 27 G HA3 0.466 4.425 3.960 -0.001 0.000 0.208 27 G C 0.469 175.355 174.900 -0.024 0.000 1.159 27 G CA 0.060 45.145 45.100 -0.024 0.000 0.784 27 G HN 0.836 nan 8.290 nan 0.000 0.535 28 A N 0.386 123.193 122.820 -0.022 0.000 2.276 28 A HA 0.533 4.852 4.320 -0.001 0.000 0.316 28 A C 0.662 178.238 177.584 -0.012 0.000 1.229 28 A CA -0.485 51.540 52.037 -0.021 0.000 0.851 28 A CB 0.870 19.858 19.000 -0.020 0.000 1.165 28 A HN 0.041 nan 8.150 nan 0.000 0.513 29 D N 0.857 121.251 120.400 -0.010 0.000 2.144 29 D HA -0.037 4.603 4.640 -0.001 0.000 0.200 29 D C -0.039 176.264 176.300 0.004 0.000 0.978 29 D CA 1.504 55.503 54.000 -0.001 0.000 0.833 29 D CB 0.242 41.043 40.800 0.003 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.470 30 D N -0.566 119.836 120.400 0.004 0.000 2.374 30 D HA 0.275 4.915 4.640 -0.001 0.000 0.239 30 D C -0.341 175.964 176.300 0.008 0.000 0.991 30 D CA -0.297 53.710 54.000 0.012 0.000 0.960 30 D CB 1.659 42.470 40.800 0.018 0.000 1.284 30 D HN -0.271 nan 8.370 nan 0.000 0.512 31 T N 0.579 115.143 114.554 0.016 0.000 2.767 31 T HA 0.456 4.805 4.350 -0.001 0.000 0.284 31 T C -0.209 174.501 174.700 0.017 0.000 0.973 31 T CA -0.505 61.603 62.100 0.013 0.000 0.996 31 T CB 0.913 69.790 68.868 0.016 0.000 0.927 31 T HN 0.034 nan 8.240 nan 0.000 0.456 32 V N 5.427 125.345 119.914 0.007 0.000 2.483 32 V HA 0.524 4.643 4.120 -0.001 0.000 0.297 32 V C -0.602 175.491 176.094 -0.002 0.000 1.027 32 V CA -0.942 61.362 62.300 0.006 0.000 0.855 32 V CB 1.606 33.428 31.823 -0.000 0.000 0.995 32 V HN 0.716 nan 8.190 nan 0.000 0.424 33 I N 3.656 124.224 120.570 -0.004 0.000 2.474 33 I HA 0.397 4.566 4.170 -0.001 0.000 0.294 33 I C 0.611 176.715 176.117 -0.022 0.000 1.005 33 I CA -0.662 60.628 61.300 -0.017 0.000 1.113 33 I CB 2.088 40.072 38.000 -0.026 0.000 1.289 33 I HN 0.878 nan 8.210 nan 0.000 0.436 34 E N 3.778 123.963 120.200 -0.025 0.000 2.437 34 E HA -0.071 4.278 4.350 -0.001 0.000 0.263 34 E C -0.187 176.391 176.600 -0.037 0.000 1.030 34 E CA -0.420 55.964 56.400 -0.027 0.000 0.934 34 E CB 0.692 30.377 29.700 -0.024 0.000 0.943 34 E HN 0.459 nan 8.360 nan 0.000 0.444 35 E N 3.104 123.281 120.200 -0.038 0.000 2.820 35 E HA -0.089 4.261 4.350 -0.001 0.000 0.251 35 E C -0.504 176.064 176.600 -0.054 0.000 0.944 35 E CA 0.972 57.342 56.400 -0.049 0.000 0.955 35 E CB 0.003 29.677 29.700 -0.043 0.000 0.904 35 E HN 0.543 nan 8.360 nan 0.000 0.513 36 M N 1.578 121.134 119.600 -0.073 0.000 2.520 36 M HA 0.406 4.886 4.480 -0.001 0.000 0.280 36 M C -0.965 175.275 176.300 -0.100 0.000 1.232 36 M CA -0.788 54.465 55.300 -0.079 0.000 0.892 36 M CB 1.938 34.486 32.600 -0.086 0.000 1.728 36 M HN 0.052 nan 8.290 nan 0.000 0.475 37 S N 2.688 118.339 115.700 -0.082 0.000 3.965 37 S HA 0.427 4.896 4.470 -0.001 0.000 0.195 37 S C -0.065 174.476 174.600 -0.098 0.000 1.449 37 S CA -0.615 57.544 58.200 -0.069 0.000 0.965 37 S CB -1.055 62.125 63.200 -0.033 0.000 1.459 37 S HN 0.469 nan 8.310 nan 0.000 0.476 38 L N 3.497 124.596 121.223 -0.207 0.000 2.456 38 L HA 0.265 4.604 4.340 -0.001 0.000 0.272 38 L C -1.703 175.093 176.870 -0.124 0.000 1.189 38 L CA -1.545 53.115 54.840 -0.300 0.000 0.846 38 L CB -0.052 41.557 42.059 -0.749 0.000 1.111 38 L HN 0.221 nan 8.230 nan 0.000 0.475 39 P HA 0.450 nan 4.420 nan 0.000 0.279 39 P C 0.024 177.452 177.300 0.213 0.000 1.252 39 P CA 0.042 63.194 63.100 0.086 0.000 0.811 39 P CB 1.333 33.063 31.700 0.050 0.000 1.035 40 G N 0.658 109.607 108.800 0.248 0.000 2.660 40 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.247 40 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.247 40 G C -0.782 174.320 174.900 0.337 0.000 1.328 40 G CA -0.887 44.361 45.100 0.246 0.000 0.884 40 G HN 0.680 nan 8.290 nan 0.000 0.531 41 R N -0.157 120.451 120.500 0.180 0.000 2.641 41 R HA 0.563 4.902 4.340 -0.001 0.000 0.269 41 R C 0.417 176.725 176.300 0.013 0.000 1.074 41 R CA 0.640 56.758 56.100 0.030 0.000 1.133 41 R CB 0.586 30.850 30.300 -0.060 0.000 1.029 41 R HN 0.762 nan 8.270 nan 0.000 0.488 42 W N 0.202 121.346 121.300 -0.260 0.000 3.025 42 W HA 0.520 5.180 4.660 0.000 0.000 0.343 42 W C -1.616 174.751 176.519 -0.253 0.000 1.246 42 W CA -0.986 56.075 57.345 -0.474 0.000 1.178 42 W CB 0.912 29.777 29.460 -0.991 0.000 1.463 42 W HN 0.367 nan 8.180 nan 0.000 0.578 43 K N 1.922 122.350 120.400 0.046 0.000 2.324 43 K HA 0.501 4.820 4.320 -0.001 0.000 0.253 43 K C -2.594 174.148 176.600 0.236 0.000 0.932 43 K CA -1.706 54.572 56.287 -0.014 0.000 0.799 43 K CB 2.471 34.958 32.500 -0.022 0.000 1.154 43 K HN -0.078 nan 8.250 nan 0.000 0.425 44 P HA 0.081 nan 4.420 nan 0.000 0.268 44 P C -1.487 175.901 177.300 0.147 0.000 1.205 44 P CA -0.068 63.200 63.100 0.280 0.000 0.771 44 P CB 0.710 32.518 31.700 0.180 0.000 0.858 45 K N 2.324 122.805 120.400 0.135 0.000 2.532 45 K HA 0.594 4.913 4.320 -0.001 0.000 0.265 45 K C -1.367 175.295 176.600 0.102 0.000 0.948 45 K CA -0.696 55.651 56.287 0.099 0.000 0.842 45 K CB 1.545 34.101 32.500 0.093 0.000 1.392 45 K HN 0.370 nan 8.250 nan 0.000 0.436 46 M N 4.819 124.488 119.600 0.116 0.000 2.321 46 M HA 0.488 4.967 4.480 -0.001 0.000 0.315 46 M C -0.607 175.870 176.300 0.295 0.000 1.052 46 M CA -0.910 54.500 55.300 0.184 0.000 0.936 46 M CB 1.655 34.334 32.600 0.131 0.000 1.639 46 M HN 0.534 nan 8.290 nan 0.000 0.433 47 I N -0.751 119.990 120.570 0.284 0.000 2.785 47 I HA 0.974 5.143 4.170 -0.001 0.000 0.302 47 I C -0.285 175.750 176.117 -0.137 0.000 1.069 47 I CA -0.890 60.498 61.300 0.145 0.000 1.045 47 I CB 2.197 40.224 38.000 0.045 0.000 1.236 47 I HN 0.671 nan 8.210 nan 0.000 0.429 48 G N 2.456 110.946 108.800 -0.518 0.000 2.368 48 G HA2 0.667 4.626 3.960 -0.001 0.000 0.320 48 G HA3 0.667 4.626 3.960 -0.001 0.000 0.320 48 G C -0.407 174.198 174.900 -0.492 0.000 1.158 48 G CA -0.532 43.902 45.100 -1.111 0.000 0.912 48 G HN 1.065 nan 8.290 nan 0.000 0.456 49 G N 0.698 109.256 108.800 -0.403 0.000 3.075 49 G HA2 0.429 4.389 3.960 -0.001 0.000 0.253 49 G HA3 0.429 4.389 3.960 -0.001 0.000 0.253 49 G C 0.803 175.597 174.900 -0.178 0.000 1.353 49 G CA -0.621 44.349 45.100 -0.217 0.000 1.051 49 G HN 0.400 nan 8.290 nan 0.000 0.553 50 I N 0.729 121.235 120.570 -0.107 0.000 2.361 50 I HA -0.069 4.101 4.170 -0.001 0.000 0.251 50 I C 2.426 178.505 176.117 -0.063 0.000 1.133 50 I CA 1.840 63.094 61.300 -0.076 0.000 1.413 50 I CB -0.572 37.398 38.000 -0.051 0.000 1.073 50 I HN 0.533 nan 8.210 nan 0.000 0.424 51 G N -0.829 107.934 108.800 -0.062 0.000 3.126 51 G HA2 0.453 4.413 3.960 -0.001 0.000 0.224 51 G HA3 0.453 4.413 3.960 -0.001 0.000 0.224 51 G C 0.714 175.605 174.900 -0.015 0.000 1.142 51 G CA 0.601 45.682 45.100 -0.031 0.000 0.759 51 G HN 0.618 nan 8.290 nan 0.000 0.550 52 G N -0.798 107.971 108.800 -0.052 0.000 2.270 52 G HA2 0.205 4.164 3.960 -0.001 0.000 0.268 52 G HA3 0.205 4.164 3.960 -0.001 0.000 0.268 52 G C -1.335 173.492 174.900 -0.121 0.000 1.312 52 G CA -1.080 44.029 45.100 0.015 0.000 1.050 52 G HN 0.136 nan 8.290 nan 0.000 0.474 53 F N 0.760 120.712 119.950 0.003 0.000 2.470 53 F HA 0.819 5.345 4.527 -0.001 0.000 0.329 53 F C 0.986 176.788 175.800 0.004 0.000 1.072 53 F CA -0.481 57.521 58.000 0.004 0.000 0.989 53 F CB 1.848 40.852 39.000 0.007 0.000 1.193 53 F HN 0.623 nan 8.300 nan 0.000 0.481 54 I N -1.115 119.553 120.570 0.164 0.000 2.892 54 I HA 0.595 4.764 4.170 -0.001 0.000 0.306 54 I C -1.335 174.850 176.117 0.113 0.000 1.078 54 I CA -1.179 60.182 61.300 0.103 0.000 1.032 54 I CB 2.256 40.281 38.000 0.041 0.000 1.229 54 I HN 0.402 nan 8.210 nan 0.000 0.435 55 K N 3.870 124.314 120.400 0.074 0.000 2.234 55 K HA 0.613 4.932 4.320 -0.001 0.000 0.282 55 K C -0.601 176.015 176.600 0.028 0.000 1.039 55 K CA -0.628 55.695 56.287 0.060 0.000 0.928 55 K CB 1.832 34.359 32.500 0.046 0.000 1.039 55 K HN 0.593 nan 8.250 nan 0.000 0.470 56 V N -0.272 119.660 119.914 0.030 0.000 3.130 56 V HA 0.562 4.682 4.120 -0.001 0.000 0.310 56 V C -0.864 175.213 176.094 -0.028 0.000 1.158 56 V CA -1.374 60.923 62.300 -0.005 0.000 1.029 56 V CB 1.971 33.808 31.823 0.024 0.000 1.057 56 V HN 0.676 nan 8.190 nan 0.000 0.436 57 R N 1.649 122.080 120.500 -0.116 0.000 2.294 57 R HA 0.468 4.807 4.340 -0.001 0.000 0.319 57 R C -0.622 175.663 176.300 -0.024 0.000 0.984 57 R CA -0.433 55.545 56.100 -0.204 0.000 0.861 57 R CB 1.774 31.634 30.300 -0.734 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.517 123.345 119.800 0.047 0.000 2.322 58 Q HA 0.176 4.516 4.340 -0.001 0.000 0.256 58 Q C -1.421 174.559 176.000 -0.033 0.000 0.960 58 Q CA -0.341 55.497 55.803 0.060 0.000 0.934 58 Q CB 0.644 29.427 28.738 0.076 0.000 1.200 58 Q HN 0.503 nan 8.270 nan 0.000 0.435 59 Y N 2.565 122.937 120.300 0.120 0.000 2.335 59 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 59 Y C -0.231 175.714 175.900 0.076 0.000 0.977 59 Y CA -0.785 57.384 58.100 0.115 0.000 1.114 59 Y CB 1.490 40.000 38.460 0.083 0.000 1.182 59 Y HN 0.594 nan 8.280 nan 0.000 0.463 60 D N 2.593 123.112 120.400 0.197 0.000 2.268 60 D HA 0.169 4.809 4.640 -0.001 0.000 0.249 60 D C -0.228 176.142 176.300 0.117 0.000 1.008 60 D CA -0.220 53.856 54.000 0.126 0.000 0.939 60 D CB 1.186 42.034 40.800 0.080 0.000 1.170 60 D HN 0.474 nan 8.370 nan 0.000 0.468 61 Q N 0.153 120.002 119.800 0.082 0.000 2.451 61 Q HA -0.167 4.173 4.340 -0.001 0.000 0.305 61 Q C -0.530 175.508 176.000 0.063 0.000 1.345 61 Q CA 0.606 56.447 55.803 0.063 0.000 0.854 61 Q CB -1.122 27.649 28.738 0.054 0.000 1.162 61 Q HN 0.417 nan 8.270 nan 0.000 0.440 62 I N 1.141 121.750 120.570 0.065 0.000 2.371 62 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 62 I C 1.306 177.438 176.117 0.025 0.000 1.028 62 I CA -0.766 60.559 61.300 0.041 0.000 1.345 62 I CB 0.669 38.690 38.000 0.035 0.000 1.407 62 I HN 0.125 nan 8.210 nan 0.000 0.501 63 I N 7.365 127.944 120.570 0.014 0.000 2.533 63 I HA 0.217 4.386 4.170 -0.001 0.000 0.284 63 I C 0.174 176.293 176.117 0.004 0.000 1.109 63 I CA 0.340 61.646 61.300 0.011 0.000 1.412 63 I CB 0.536 38.540 38.000 0.007 0.000 1.396 63 I HN 0.454 nan 8.210 nan 0.000 0.543 64 I N 6.490 127.066 120.570 0.010 0.000 2.627 64 I HA 0.253 4.423 4.170 -0.001 0.000 0.288 64 I C -0.885 175.243 176.117 0.018 0.000 1.202 64 I CA -0.359 60.946 61.300 0.008 0.000 1.050 64 I CB 1.624 39.628 38.000 0.007 0.000 1.264 64 I HN 0.629 nan 8.210 nan 0.000 0.429 65 E N 8.062 128.272 120.200 0.018 0.000 2.197 65 E HA 0.513 4.862 4.350 -0.001 0.000 0.281 65 E C -1.444 175.179 176.600 0.037 0.000 0.995 65 E CA -0.653 55.765 56.400 0.030 0.000 0.808 65 E CB 1.415 31.127 29.700 0.020 0.000 1.093 65 E HN 0.602 nan 8.360 nan 0.000 0.394 66 I N 3.768 124.376 120.570 0.062 0.000 2.448 66 I HA 0.289 4.458 4.170 -0.001 0.000 0.281 66 I C 0.225 176.394 176.117 0.087 0.000 1.027 66 I CA -0.431 60.901 61.300 0.052 0.000 1.111 66 I CB 1.674 39.692 38.000 0.030 0.000 1.236 66 I HN 0.777 nan 8.210 nan 0.000 0.452 67 A N 4.728 127.589 122.820 0.069 0.000 2.745 67 A HA -0.090 4.230 4.320 -0.001 0.000 0.296 67 A C 1.508 179.195 177.584 0.172 0.000 1.500 67 A CA 1.040 53.133 52.037 0.094 0.000 0.766 67 A CB -1.837 17.206 19.000 0.071 0.000 1.030 67 A HN 1.865 nan 8.150 nan 0.000 0.489 68 G N -2.321 106.543 108.800 0.106 0.000 2.179 68 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 68 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 68 G C -0.029 174.861 174.900 -0.016 0.000 0.977 68 G CA 0.697 45.824 45.100 0.044 0.000 0.641 68 G HN 1.533 nan 8.290 nan 0.000 0.533 69 H N 0.976 120.047 119.070 0.001 0.000 2.488 69 H HA 0.352 4.907 4.556 -0.001 0.000 0.322 69 H C 0.275 175.604 175.328 0.001 0.000 1.078 69 H CA -0.511 55.538 56.048 0.002 0.000 1.260 69 H CB 1.062 30.825 29.762 0.002 0.000 1.425 69 H HN 0.227 nan 8.280 nan 0.000 0.471 70 K N 1.649 122.089 120.400 0.067 0.000 2.237 70 K HA 0.549 4.869 4.320 -0.001 0.000 0.270 70 K C -0.369 176.265 176.600 0.057 0.000 1.015 70 K CA -0.342 55.973 56.287 0.046 0.000 0.949 70 K CB 1.072 33.582 32.500 0.017 0.000 0.976 70 K HN 0.619 nan 8.250 nan 0.000 0.472 71 A N 2.447 125.292 122.820 0.041 0.000 2.609 71 A HA 0.751 5.070 4.320 -0.001 0.000 0.291 71 A C -1.666 175.934 177.584 0.028 0.000 1.096 71 A CA -0.760 51.299 52.037 0.036 0.000 0.684 71 A CB 1.335 20.357 19.000 0.036 0.000 1.282 71 A HN 0.740 nan 8.150 nan 0.000 0.412 72 I N 0.190 120.776 120.570 0.027 0.000 2.610 72 I HA 0.695 4.864 4.170 -0.001 0.000 0.289 72 I C -0.112 176.023 176.117 0.031 0.000 1.163 72 I CA 0.490 61.807 61.300 0.027 0.000 1.044 72 I CB 1.902 39.917 38.000 0.026 0.000 1.251 72 I HN 1.463 nan 8.210 nan 0.000 0.424 73 G N 3.748 112.570 108.800 0.036 0.000 2.348 73 G HA2 0.252 4.211 3.960 -0.001 0.000 0.296 73 G HA3 0.252 4.211 3.960 -0.001 0.000 0.296 73 G C -1.352 173.582 174.900 0.056 0.000 1.258 73 G CA -0.517 44.608 45.100 0.041 0.000 0.868 73 G HN 0.444 nan 8.290 nan 0.000 0.488 74 T N 0.693 115.281 114.554 0.058 0.000 2.832 74 T HA 0.519 4.868 4.350 -0.001 0.000 0.296 74 T C 0.209 174.955 174.700 0.078 0.000 0.968 74 T CA 0.301 62.448 62.100 0.078 0.000 1.107 74 T CB 0.981 69.889 68.868 0.068 0.000 0.916 74 T HN 1.571 nan 8.240 nan 0.000 0.517 75 V N 3.039 123.020 119.914 0.111 0.000 2.588 75 V HA 0.701 4.821 4.120 -0.001 0.000 0.304 75 V C -0.930 175.253 176.094 0.148 0.000 1.042 75 V CA -1.120 61.239 62.300 0.097 0.000 0.877 75 V CB 1.388 33.245 31.823 0.056 0.000 0.996 75 V HN 0.759 nan 8.190 nan 0.000 0.425 76 L N 5.246 126.531 121.223 0.103 0.000 2.282 76 L HA 0.737 5.077 4.340 -0.001 0.000 0.288 76 L C -0.544 176.373 176.870 0.080 0.000 1.033 76 L CA -0.801 54.102 54.840 0.104 0.000 0.807 76 L CB 1.780 43.878 42.059 0.065 0.000 1.209 76 L HN 0.525 nan 8.230 nan 0.000 0.423 77 V N 2.240 122.211 119.914 0.095 0.000 2.495 77 V HA 0.950 5.070 4.120 -0.001 0.000 0.298 77 V C 0.385 176.470 176.094 -0.014 0.000 1.031 77 V CA -0.183 62.138 62.300 0.035 0.000 0.871 77 V CB 1.424 33.275 31.823 0.046 0.000 0.988 77 V HN 1.024 nan 8.190 nan 0.000 0.432 78 G N 4.971 113.756 108.800 -0.026 0.000 2.325 78 G HA2 0.363 4.323 3.960 -0.001 0.000 0.295 78 G HA3 0.363 4.323 3.960 -0.001 0.000 0.295 78 G C -3.065 171.819 174.900 -0.027 0.000 1.274 78 G CA -0.411 44.666 45.100 -0.038 0.000 0.857 78 G HN 0.384 nan 8.290 nan 0.000 0.499 79 P HA 0.163 nan 4.420 nan 0.000 0.237 79 P C 0.476 177.769 177.300 -0.012 0.000 1.723 79 P CA 0.324 63.414 63.100 -0.016 0.000 0.882 79 P CB -0.385 31.308 31.700 -0.011 0.000 1.810 80 T N 1.738 116.284 114.554 -0.014 0.000 2.930 80 T HA 0.132 4.481 4.350 -0.001 0.000 0.306 80 T C -1.506 173.185 174.700 -0.015 0.000 1.045 80 T CA -1.305 60.786 62.100 -0.015 0.000 1.134 80 T CB 0.373 69.232 68.868 -0.015 0.000 0.961 80 T HN 0.011 nan 8.240 nan 0.000 0.545 81 P HA 0.259 nan 4.420 nan 0.000 0.234 81 P C -0.484 176.808 177.300 -0.014 0.000 1.167 81 P CA 0.283 63.375 63.100 -0.014 0.000 0.763 81 P CB 0.212 31.903 31.700 -0.014 0.000 0.835 82 A N -0.991 121.820 122.820 -0.015 0.000 2.605 82 A HA 0.441 4.761 4.320 -0.001 0.000 0.294 82 A C -1.155 176.420 177.584 -0.015 0.000 1.062 82 A CA -0.761 51.267 52.037 -0.014 0.000 0.682 82 A CB 0.658 19.650 19.000 -0.014 0.000 1.278 82 A HN -0.229 nan 8.150 nan 0.000 0.410 83 N N 1.492 120.184 118.700 -0.014 0.000 2.452 83 N HA 0.380 5.119 4.740 -0.001 0.000 0.266 83 N C -0.766 174.737 175.510 -0.012 0.000 1.175 83 N CA 0.309 53.351 53.050 -0.013 0.000 0.945 83 N CB 0.651 39.131 38.487 -0.013 0.000 1.063 83 N HN 0.480 nan 8.380 nan 0.000 0.472 84 I N 3.540 124.103 120.570 -0.012 0.000 2.466 84 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 84 I C -0.206 175.906 176.117 -0.009 0.000 1.026 84 I CA -0.618 60.675 61.300 -0.012 0.000 1.078 84 I CB 1.830 39.820 38.000 -0.016 0.000 1.249 84 I HN 0.187 nan 8.210 nan 0.000 0.429 85 I N 5.433 125.997 120.570 -0.010 0.000 2.297 85 I HA 0.384 4.554 4.170 -0.001 0.000 0.291 85 I C 0.919 177.030 176.117 -0.009 0.000 1.033 85 I CA -0.005 61.290 61.300 -0.008 0.000 1.253 85 I CB 0.602 38.597 38.000 -0.009 0.000 1.396 85 I HN 0.605 nan 8.210 nan 0.000 0.476 86 G N 5.769 114.566 108.800 -0.005 0.000 2.568 86 G HA2 0.389 4.348 3.960 -0.001 0.000 0.293 86 G HA3 0.389 4.348 3.960 -0.001 0.000 0.293 86 G C 0.846 175.744 174.900 -0.004 0.000 1.347 86 G CA -0.532 44.565 45.100 -0.006 0.000 1.039 86 G HN 0.554 nan 8.290 nan 0.000 0.523 87 R N 0.132 120.630 120.500 -0.003 0.000 2.148 87 R HA -0.112 4.227 4.340 -0.001 0.000 0.227 87 R C 2.370 178.671 176.300 0.002 0.000 1.103 87 R CA 1.259 57.358 56.100 -0.003 0.000 0.983 87 R CB -0.144 30.155 30.300 -0.001 0.000 0.874 87 R HN 0.692 nan 8.270 nan 0.000 0.451 88 N N 1.254 119.958 118.700 0.007 0.000 2.205 88 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 88 N C 1.483 177.000 175.510 0.011 0.000 1.015 88 N CA 1.476 54.533 53.050 0.012 0.000 0.862 88 N CB -0.221 38.277 38.487 0.018 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.349 120.879 121.223 0.008 0.000 2.470 89 L HA 0.233 4.572 4.340 -0.001 0.000 0.219 89 L C 2.402 179.271 176.870 -0.002 0.000 1.071 89 L CA -0.038 54.807 54.840 0.008 0.000 0.850 89 L CB -0.118 41.947 42.059 0.010 0.000 1.040 89 L HN -0.029 nan 8.230 nan 0.000 0.475 90 L N 0.299 121.517 121.223 -0.009 0.000 2.079 90 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 90 L C 2.805 179.663 176.870 -0.021 0.000 1.081 90 L CA 1.977 56.804 54.840 -0.022 0.000 0.752 90 L CB -0.975 41.071 42.059 -0.022 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.515 111.033 114.554 -0.009 0.000 2.833 91 T HA -0.232 4.117 4.350 -0.001 0.000 0.269 91 T C 1.747 176.446 174.700 -0.001 0.000 1.054 91 T CA 1.012 63.108 62.100 -0.006 0.000 1.135 91 T CB -0.270 68.598 68.868 0.000 0.000 0.869 91 T HN 0.391 nan 8.240 nan 0.000 0.466 92 Q N 0.823 120.626 119.800 0.004 0.000 2.230 92 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 92 Q C 2.271 178.285 176.000 0.022 0.000 0.963 92 Q CA 1.202 57.014 55.803 0.016 0.000 0.866 92 Q CB -0.354 28.397 28.738 0.022 0.000 0.931 92 Q HN 0.861 nan 8.270 nan 0.000 0.452 93 I N -4.289 116.280 120.570 -0.001 0.000 3.875 93 I HA 0.382 4.551 4.170 -0.001 0.000 0.329 93 I C 0.761 176.835 176.117 -0.071 0.000 1.295 93 I CA 0.410 61.695 61.300 -0.026 0.000 1.129 93 I CB 0.151 38.091 38.000 -0.099 0.000 1.008 93 I HN 0.104 nan 8.210 nan 0.000 0.413 94 G N 1.865 110.644 108.800 -0.034 0.000 2.198 94 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.257 94 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.257 94 G C 0.300 175.170 174.900 -0.049 0.000 1.042 94 G CA 0.052 45.135 45.100 -0.028 0.000 0.791 94 G HN 0.947 nan 8.290 nan 0.000 0.502 95 A N 0.012 122.796 122.820 -0.059 0.000 2.388 95 A HA 0.868 5.187 4.320 -0.001 0.000 0.257 95 A C 0.789 178.353 177.584 -0.033 0.000 1.095 95 A CA 0.984 52.987 52.037 -0.057 0.000 0.791 95 A CB 0.628 19.591 19.000 -0.061 0.000 1.029 95 A HN 1.853 nan 8.150 nan 0.000 0.489 96 T N -0.348 114.189 114.554 -0.028 0.000 2.906 96 T HA 0.599 4.948 4.350 -0.001 0.000 0.295 96 T C -0.802 173.895 174.700 -0.005 0.000 1.075 96 T CA -0.697 61.394 62.100 -0.016 0.000 1.005 96 T CB 1.142 69.998 68.868 -0.020 0.000 1.136 96 T HN 0.736 nan 8.240 nan 0.000 0.498 97 L N 1.851 123.083 121.223 0.016 0.000 2.295 97 L HA 0.725 5.065 4.340 -0.001 0.000 0.285 97 L C -1.205 175.708 176.870 0.072 0.000 1.035 97 L CA -0.279 54.594 54.840 0.054 0.000 0.806 97 L CB 0.999 43.104 42.059 0.077 0.000 1.214 97 L HN 0.831 nan 8.230 nan 0.000 0.426 98 N N 4.787 123.544 118.700 0.095 0.000 2.295 98 N HA 0.781 5.520 4.740 -0.001 0.000 0.293 98 N C -1.368 174.244 175.510 0.170 0.000 1.040 98 N CA -0.346 52.726 53.050 0.037 0.000 0.840 98 N CB 1.653 40.141 38.487 0.000 0.000 1.468 98 N HN 0.488 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574