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 2v47_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.580 174.600 -0.033 0.000 1.055 8 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 8 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 9 G N 1.862 110.635 108.800 -0.046 0.000 2.512 9 G HA2 0.518 4.478 3.960 0.000 0.000 0.186 9 G HA3 0.518 4.478 3.960 0.000 0.000 0.186 9 G C -0.805 174.063 174.900 -0.054 0.000 1.189 9 G CA 0.424 45.496 45.100 -0.045 0.000 0.994 9 G HN 0.369 nan 8.290 nan 0.000 0.506 10 K N -3.006 117.360 120.400 -0.057 0.000 2.400 10 K HA 0.123 4.443 4.320 0.000 0.000 0.186 10 K C 0.975 177.545 176.600 -0.049 0.000 2.562 10 K CA 0.289 56.540 56.287 -0.060 0.000 1.343 10 K CB 0.051 32.521 32.500 -0.050 0.000 2.827 10 K HN 0.796 nan 8.250 nan 0.000 0.414 11 R N -0.010 120.458 120.500 -0.054 0.000 4.021 11 R HA -0.145 4.195 4.340 0.000 0.000 0.352 11 R C -2.149 174.157 176.300 0.010 0.000 0.241 11 R CA 1.232 57.294 56.100 -0.062 0.000 1.154 11 R CB -2.778 27.477 30.300 -0.075 0.000 1.057 11 R HN 0.289 nan 8.270 nan 0.000 0.535 12 P HA -0.006 nan 4.420 nan 0.000 0.249 12 P C 0.563 178.011 177.300 0.246 0.000 1.227 12 P CA 0.966 64.166 63.100 0.167 0.000 0.753 12 P CB -0.043 31.795 31.700 0.230 0.000 0.966 13 I N -2.304 118.304 120.570 0.064 0.000 4.936 13 I HA 0.458 4.628 4.170 0.000 0.000 0.163 13 I C -0.271 175.833 176.117 -0.022 0.000 0.947 13 I CA -0.869 60.400 61.300 -0.053 0.000 1.916 13 I CB 0.800 38.613 38.000 -0.311 0.000 1.268 13 I HN -0.331 nan 8.210 nan 0.000 0.429 14 V N 0.124 120.000 119.914 -0.064 0.000 3.242 14 V HA 0.740 4.860 4.120 0.000 0.000 0.298 14 V C 0.295 176.353 176.094 -0.060 0.000 1.352 14 V CA -0.177 62.097 62.300 -0.043 0.000 1.052 14 V CB 1.285 33.094 31.823 -0.024 0.000 1.101 14 V HN 0.984 nan 8.190 nan 0.000 0.446 15 A N 2.883 125.674 122.820 -0.049 0.000 3.297 15 A HA 0.327 4.647 4.320 0.000 0.000 0.150 15 A C 0.488 178.023 177.584 -0.082 0.000 0.871 15 A CA 1.430 53.431 52.037 -0.060 0.000 1.148 15 A CB -0.420 18.556 19.000 -0.041 0.000 0.882 15 A HN 1.715 nan 8.150 nan 0.000 0.534 16 N N -3.124 115.526 118.700 -0.083 0.000 3.373 16 N HA 0.264 5.004 4.740 0.000 0.000 0.275 16 N C -1.087 174.373 175.510 -0.083 0.000 1.489 16 N CA 0.149 53.136 53.050 -0.104 0.000 0.872 16 N CB 0.468 38.849 38.487 -0.178 0.000 1.555 16 N HN 0.825 nan 8.380 nan 0.000 0.500 17 S N -0.715 114.934 115.700 -0.085 0.000 2.718 17 S HA 0.761 5.231 4.470 0.000 0.000 0.300 17 S C 0.171 174.753 174.600 -0.031 0.000 1.117 17 S CA -0.773 57.403 58.200 -0.040 0.000 1.002 17 S CB 1.130 64.315 63.200 -0.024 0.000 1.092 17 S HN 0.540 nan 8.310 nan 0.000 0.542 18 I N 1.364 121.959 120.570 0.041 0.000 2.908 18 I HA 0.131 4.301 4.170 0.000 0.000 0.319 18 I C -0.590 175.576 176.117 0.083 0.000 1.471 18 I CA -0.568 60.806 61.300 0.124 0.000 0.809 18 I CB 0.519 38.647 38.000 0.213 0.000 2.186 18 I HN 0.649 nan 8.210 nan 0.000 0.607 19 Q N 1.956 121.786 119.800 0.050 0.000 2.524 19 Q HA 0.318 4.658 4.340 0.000 0.000 0.246 19 Q C 0.177 176.201 176.000 0.040 0.000 1.063 19 Q CA -0.302 55.523 55.803 0.035 0.000 0.945 19 Q CB 0.622 29.373 28.738 0.021 0.000 1.292 19 Q HN 0.261 nan 8.270 nan 0.000 0.518 20 R N 0.689 121.206 120.500 0.029 0.000 2.549 20 R HA 0.469 4.809 4.340 0.000 0.000 0.259 20 R C -0.254 176.060 176.300 0.023 0.000 1.095 20 R CA -0.882 55.234 56.100 0.026 0.000 1.148 20 R CB 0.142 30.453 30.300 0.019 0.000 1.181 20 R HN 0.526 nan 8.270 nan 0.000 0.571 21 R N 0.818 121.330 120.500 0.019 0.000 2.477 21 R HA 0.265 4.605 4.340 0.000 0.000 0.285 21 R C -0.485 175.822 176.300 0.012 0.000 1.415 21 R CA -0.255 55.855 56.100 0.016 0.000 1.446 21 R CB 0.611 30.922 30.300 0.018 0.000 1.110 21 R HN 0.889 nan 8.270 nan 0.000 0.590 22 G N 2.159 110.965 108.800 0.010 0.000 2.630 22 G HA2 0.015 3.975 3.960 0.000 0.000 0.236 22 G HA3 0.015 3.975 3.960 0.000 0.000 0.236 22 G C -0.386 174.518 174.900 0.007 0.000 1.248 22 G CA -0.026 45.078 45.100 0.008 0.000 0.844 22 G HN 0.247 nan 8.290 nan 0.000 0.588 23 K N 0.338 120.741 120.400 0.006 0.000 2.690 23 K HA 0.522 4.842 4.320 0.000 0.000 0.243 23 K C -0.536 176.066 176.600 0.004 0.000 0.982 23 K CA -0.503 55.787 56.287 0.005 0.000 0.955 23 K CB 1.500 34.003 32.500 0.005 0.000 1.185 23 K HN 0.664 nan 8.250 nan 0.000 0.467 24 A N 2.605 125.427 122.820 0.004 0.000 2.276 24 A HA 0.418 4.738 4.320 0.000 0.000 0.316 24 A C 0.457 178.043 177.584 0.003 0.000 1.229 24 A CA -0.465 51.574 52.037 0.004 0.000 0.851 24 A CB 0.582 19.584 19.000 0.004 0.000 1.165 24 A HN 0.586 nan 8.150 nan 0.000 0.513 25 K N 2.136 122.538 120.400 0.003 0.000 2.498 25 K HA 0.113 4.433 4.320 0.000 0.000 0.207 25 K C 0.620 177.221 176.600 0.002 0.000 1.033 25 K CA -0.329 55.960 56.287 0.002 0.000 1.138 25 K CB -0.070 32.431 32.500 0.002 0.000 0.860 25 K HN 0.857 nan 8.250 nan 0.000 0.490 26 R N 0.035 120.537 120.500 0.002 0.000 3.157 26 R HA -0.045 4.295 4.340 0.000 0.000 0.290 26 R C 0.210 176.512 176.300 0.002 0.000 1.050 26 R CA 0.571 56.673 56.100 0.002 0.000 1.189 26 R CB 0.017 30.319 30.300 0.003 0.000 1.179 26 R HN 0.153 nan 8.270 nan 0.000 0.536 27 E N -1.990 118.211 120.200 0.002 0.000 2.933 27 E HA 0.297 4.647 4.350 0.000 0.000 0.246 27 E C 0.989 177.590 176.600 0.002 0.000 1.066 27 E CA 0.003 56.404 56.400 0.002 0.000 0.984 27 E CB 0.317 30.018 29.700 0.002 0.000 2.860 27 E HN 0.703 nan 8.360 nan 0.000 0.586 28 G N -1.301 107.500 108.800 0.002 0.000 3.083 28 G HA2 0.261 4.221 3.960 0.000 0.000 0.210 28 G HA3 0.261 4.221 3.960 0.000 0.000 0.210 28 G C 1.008 175.909 174.900 0.002 0.000 1.571 28 G CA 0.640 45.741 45.100 0.002 0.000 0.727 28 G HN 0.584 nan 8.290 nan 0.000 0.988 29 G N -0.520 108.281 108.800 0.002 0.000 2.284 29 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 29 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 29 G C 0.685 175.586 174.900 0.002 0.000 0.997 29 G CA 1.013 46.114 45.100 0.002 0.000 0.621 29 G HN 1.361 nan 8.290 nan 0.000 0.534 30 V N 0.471 120.386 119.914 0.002 0.000 2.778 30 V HA 0.682 4.802 4.120 0.000 0.000 0.356 30 V C 1.143 177.237 176.094 0.002 0.000 1.283 30 V CA 0.762 63.063 62.300 0.002 0.000 1.247 30 V CB -0.155 31.669 31.823 0.002 0.000 1.408 30 V HN 1.359 nan 8.190 nan 0.000 0.620 31 G N 0.186 108.987 108.800 0.001 0.000 3.206 31 G HA2 0.191 4.151 3.960 0.000 0.000 0.111 31 G HA3 0.191 4.151 3.960 0.000 0.000 0.111 31 G C 0.012 174.912 174.900 0.001 0.000 1.043 31 G CA -0.061 45.040 45.100 0.001 0.000 1.273 31 G HN 0.239 nan 8.290 nan 0.000 0.502 32 K N -0.520 119.881 120.400 0.001 0.000 1.728 32 K HA 0.478 4.798 4.320 0.000 0.000 0.279 32 K C 0.063 176.664 176.600 0.001 0.000 0.920 32 K CA -0.769 55.519 56.287 0.001 0.000 0.809 32 K CB 1.260 33.761 32.500 0.001 0.000 2.860 32 K HN 0.159 nan 8.250 nan 0.000 1.027 33 K N 0.699 121.100 120.400 0.001 0.000 2.948 33 K HA 0.151 4.471 4.320 0.000 0.000 0.323 33 K C -0.565 176.036 176.600 0.002 0.000 1.015 33 K CA 0.336 56.623 56.287 0.001 0.000 1.117 33 K CB 0.637 33.138 32.500 0.001 0.000 1.264 33 K HN 0.556 nan 8.250 nan 0.000 0.486 34 T N -0.527 114.028 114.554 0.002 0.000 3.121 34 T HA 0.245 4.595 4.350 0.000 0.000 0.377 34 T C -1.953 172.748 174.700 0.002 0.000 1.820 34 T CA -0.445 61.656 62.100 0.002 0.000 1.098 34 T CB 0.668 69.537 68.868 0.002 0.000 1.681 34 T HN 0.864 nan 8.240 nan 0.000 0.492 35 T N 0.459 115.014 114.554 0.002 0.000 2.885 35 T HA 0.735 5.085 4.350 0.000 0.000 0.322 35 T C -0.028 174.673 174.700 0.002 0.000 1.387 35 T CA -0.359 61.743 62.100 0.002 0.000 1.041 35 T CB 1.424 70.293 68.868 0.002 0.000 1.287 35 T HN 1.262 nan 8.240 nan 0.000 0.491 36 G N 0.906 109.707 108.800 0.003 0.000 2.370 36 G HA2 0.552 4.512 3.960 0.000 0.000 0.317 36 G HA3 0.552 4.512 3.960 0.000 0.000 0.317 36 G C 0.575 175.477 174.900 0.003 0.000 1.162 36 G CA -1.055 44.047 45.100 0.003 0.000 0.922 36 G HN 0.688 nan 8.290 nan 0.000 0.454 37 I N 1.595 122.167 120.570 0.003 0.000 2.226 37 I HA 0.046 4.216 4.170 0.000 0.000 0.245 37 I C 1.529 177.647 176.117 0.002 0.000 1.100 37 I CA 1.347 62.648 61.300 0.002 0.000 1.374 37 I CB -0.464 37.537 38.000 0.002 0.000 1.057 37 I HN 0.498 nan 8.210 nan 0.000 0.413 38 S N -1.161 114.541 115.700 0.003 0.000 2.655 38 S HA 0.581 5.051 4.470 0.000 0.000 0.273 38 S C -1.969 172.634 174.600 0.004 0.000 1.177 38 S CA -0.869 57.333 58.200 0.003 0.000 0.918 38 S CB 0.763 63.964 63.200 0.002 0.000 1.217 38 S HN 0.236 nan 8.310 nan 0.000 0.492 39 K N 0.895 121.298 120.400 0.004 0.000 2.660 39 K HA 0.541 4.861 4.320 0.000 0.000 0.285 39 K C -1.449 175.155 176.600 0.006 0.000 0.997 39 K CA -0.874 55.417 56.287 0.006 0.000 0.861 39 K CB 1.491 33.996 32.500 0.007 0.000 1.469 39 K HN 0.781 nan 8.250 nan 0.000 0.395 40 R N 0.083 120.588 120.500 0.008 0.000 2.817 40 R HA 0.394 4.734 4.340 0.000 0.000 0.268 40 R C -0.756 175.551 176.300 0.012 0.000 1.027 40 R CA -1.042 55.062 56.100 0.006 0.000 0.928 40 R CB 1.707 32.008 30.300 0.002 0.000 1.228 40 R HN 0.514 nan 8.270 nan 0.000 0.469 41 R N 2.640 123.146 120.500 0.009 0.000 2.413 41 R HA -0.020 4.320 4.340 0.000 0.000 0.333 41 R C 0.130 176.451 176.300 0.034 0.000 1.074 41 R CA 0.470 56.582 56.100 0.019 0.000 0.982 41 R CB 0.363 30.666 30.300 0.005 0.000 0.981 41 R HN 0.562 nan 8.270 nan 0.000 0.452 42 Q N 1.549 121.385 119.800 0.060 0.000 2.225 42 Q HA 0.090 4.430 4.340 0.000 0.000 0.177 42 Q C -1.026 175.096 176.000 0.204 0.000 1.073 42 Q CA -0.255 55.605 55.803 0.094 0.000 1.134 42 Q CB 0.643 29.425 28.738 0.073 0.000 1.210 42 Q HN 0.474 nan 8.270 nan 0.000 0.599 43 Y N 0.988 121.286 120.300 -0.003 0.000 2.412 43 Y HA 0.273 4.823 4.550 0.000 0.000 0.339 43 Y C -2.433 173.464 175.900 -0.004 0.000 1.151 43 Y CA -2.182 55.916 58.100 -0.004 0.000 1.355 43 Y CB 1.297 39.755 38.460 -0.004 0.000 1.120 43 Y HN 0.378 nan 8.280 nan 0.000 0.529 44 P HA 0.141 nan 4.420 nan 0.000 0.266 44 P C -0.462 176.726 177.300 -0.187 0.000 1.586 44 P CA 0.037 63.092 63.100 -0.074 0.000 1.088 44 P CB 0.342 32.014 31.700 -0.046 0.000 1.584 45 N N 4.828 123.403 118.700 -0.207 0.000 2.814 45 N HA 0.005 4.745 4.740 0.000 0.000 0.304 45 N C 0.364 175.776 175.510 -0.163 0.000 1.211 45 N CA 0.010 52.901 53.050 -0.264 0.000 1.158 45 N CB -0.083 38.299 38.487 -0.175 0.000 1.458 45 N HN 0.312 nan 8.380 nan 0.000 0.519 46 L N 0.014 121.141 121.223 -0.159 0.000 4.094 46 L HA -0.196 4.144 4.340 0.000 0.000 0.466 46 L C 0.731 177.546 176.870 -0.092 0.000 0.991 46 L CA 0.535 55.306 54.840 -0.115 0.000 0.821 46 L CB -1.743 40.244 42.059 -0.120 0.000 1.201 46 L HN 0.377 nan 8.230 nan 0.000 0.757 47 Q N 1.353 121.110 119.800 -0.071 0.000 3.892 47 Q HA -0.191 4.149 4.340 0.000 0.000 0.387 47 Q C 0.589 176.562 176.000 -0.046 0.000 1.062 47 Q CA 0.982 56.755 55.803 -0.050 0.000 1.333 47 Q CB 0.095 28.811 28.738 -0.037 0.000 0.993 47 Q HN 0.787 nan 8.270 nan 0.000 0.454 48 K N 0.998 121.375 120.400 -0.038 0.000 2.583 48 K HA 0.659 4.979 4.320 0.000 0.000 0.266 48 K C -0.762 175.833 176.600 -0.009 0.000 1.037 48 K CA -0.649 55.622 56.287 -0.028 0.000 0.996 48 K CB 0.826 33.311 32.500 -0.025 0.000 1.307 48 K HN 0.331 nan 8.250 nan 0.000 0.502 49 V N -0.085 119.831 119.914 0.003 0.000 2.456 49 V HA 0.095 4.215 4.120 0.000 0.000 0.284 49 V C -1.739 174.376 176.094 0.035 0.000 1.782 49 V CA -0.902 61.409 62.300 0.019 0.000 0.792 49 V CB 1.054 32.891 31.823 0.023 0.000 1.319 49 V HN 0.908 nan 8.190 nan 0.000 0.370 50 R N 2.544 123.070 120.500 0.043 0.000 2.711 50 R HA 0.958 5.298 4.340 0.000 0.000 0.284 50 R C -1.547 174.798 176.300 0.074 0.000 0.968 50 R CA -0.887 55.251 56.100 0.064 0.000 0.924 50 R CB 2.380 32.709 30.300 0.050 0.000 1.162 50 R HN 0.382 nan 8.270 nan 0.000 0.465 51 V N 3.146 123.125 119.914 0.108 0.000 2.482 51 V HA 0.277 4.397 4.120 0.000 0.000 0.295 51 V C 0.692 176.816 176.094 0.050 0.000 1.026 51 V CA -0.927 61.408 62.300 0.059 0.000 0.856 51 V CB 1.489 33.306 31.823 -0.011 0.000 1.001 51 V HN 0.788 nan 8.190 nan 0.000 0.424 52 R N 2.640 123.155 120.500 0.026 0.000 2.234 52 R HA 0.162 4.502 4.340 0.000 0.000 0.209 52 R C 0.713 176.975 176.300 -0.063 0.000 1.077 52 R CA 1.533 57.646 56.100 0.023 0.000 0.866 52 R CB -0.132 30.181 30.300 0.021 0.000 0.764 52 R HN 0.493 nan 8.270 nan 0.000 0.459 53 V N -2.122 117.736 119.914 -0.095 0.000 3.632 53 V HA -0.056 4.064 4.120 0.000 0.000 0.519 53 V C -1.706 174.328 176.094 -0.101 0.000 0.682 53 V CA 0.119 62.316 62.300 -0.172 0.000 2.074 53 V CB -0.315 31.225 31.823 -0.471 0.000 2.490 53 V HN 0.747 nan 8.190 nan 0.000 0.513 54 A N 0.941 123.701 122.820 -0.101 0.000 2.427 54 A HA 0.884 5.204 4.320 0.000 0.000 0.298 54 A C 0.490 178.050 177.584 -0.040 0.000 1.036 54 A CA 0.519 52.528 52.037 -0.046 0.000 0.701 54 A CB 1.904 20.897 19.000 -0.013 0.000 1.250 54 A HN 2.395 nan 8.150 nan 0.000 0.412 55 G N 0.132 108.922 108.800 -0.017 0.000 2.695 55 G HA2 0.367 4.327 3.960 0.000 0.000 0.205 55 G HA3 0.367 4.327 3.960 0.000 0.000 0.205 55 G C 0.567 175.469 174.900 0.004 0.000 1.068 55 G CA 1.039 46.136 45.100 -0.005 0.000 0.842 55 G HN 1.187 nan 8.290 nan 0.000 0.628 56 Q N -1.923 117.880 119.800 0.006 0.000 1.647 56 Q HA 0.190 4.530 4.340 0.000 0.000 0.172 56 Q C -0.564 175.442 176.000 0.010 0.000 0.646 56 Q CA 0.371 56.179 55.803 0.009 0.000 0.718 56 Q CB 0.691 29.436 28.738 0.012 0.000 1.190 56 Q HN -0.030 nan 8.270 nan 0.000 0.379 57 E N 0.425 120.632 120.200 0.012 0.000 2.484 57 E HA 0.104 4.454 4.350 0.000 0.000 0.190 57 E C -1.571 175.048 176.600 0.030 0.000 1.226 57 E CA 0.150 56.559 56.400 0.015 0.000 0.445 57 E CB -0.683 29.026 29.700 0.015 0.000 0.787 57 E HN 0.454 nan 8.360 nan 0.000 0.431 58 I N 0.340 120.936 120.570 0.043 0.000 3.062 58 I HA 0.570 4.740 4.170 0.000 0.000 0.316 58 I C 0.196 176.396 176.117 0.140 0.000 1.041 58 I CA -0.131 61.229 61.300 0.100 0.000 1.069 58 I CB 2.101 40.203 38.000 0.170 0.000 1.300 58 I HN 0.226 nan 8.210 nan 0.000 0.518 59 T N 4.134 118.806 114.554 0.197 0.000 2.863 59 T HA 0.616 4.966 4.350 0.000 0.000 0.285 59 T C -1.251 173.647 174.700 0.329 0.000 1.009 59 T CA -0.264 61.956 62.100 0.200 0.000 0.989 59 T CB 0.591 69.506 68.868 0.079 0.000 1.004 59 T HN 0.290 nan 8.240 nan 0.000 0.455 60 F N 1.884 121.812 119.950 -0.037 0.000 2.569 60 F HA 0.514 5.041 4.527 0.000 0.000 0.312 60 F C 0.695 176.479 175.800 -0.027 0.000 1.109 60 F CA -1.028 56.949 58.000 -0.038 0.000 0.919 60 F CB 2.133 41.097 39.000 -0.059 0.000 1.211 60 F HN 0.333 nan 8.300 nan 0.000 0.446 61 R N 3.250 123.768 120.500 0.031 0.000 3.130 61 R HA 0.298 4.638 4.340 0.000 0.000 0.348 61 R C -0.509 175.815 176.300 0.040 0.000 1.241 61 R CA -0.323 55.793 56.100 0.026 0.000 1.141 61 R CB 0.523 30.808 30.300 -0.024 0.000 1.453 61 R HN 0.578 nan 8.270 nan 0.000 0.590 62 V N 0.761 120.760 119.914 0.141 0.000 3.099 62 V HA -0.202 3.918 4.120 0.000 0.000 0.283 62 V C 1.318 177.444 176.094 0.053 0.000 1.363 62 V CA 1.117 63.511 62.300 0.156 0.000 1.422 62 V CB 0.421 32.353 31.823 0.182 0.000 0.944 62 V HN 0.657 nan 8.190 nan 0.000 0.527 63 A N 4.513 127.345 122.820 0.021 0.000 2.037 63 A HA 0.362 4.682 4.320 0.000 0.000 0.200 63 A C 1.724 179.282 177.584 -0.043 0.000 1.230 63 A CA 3.250 55.242 52.037 -0.077 0.000 0.695 63 A CB -0.947 17.902 19.000 -0.252 0.000 0.883 63 A HN 2.511 nan 8.150 nan 0.000 0.502 64 A N -4.269 118.526 122.820 -0.042 0.000 3.134 64 A HA 0.190 4.510 4.320 0.000 0.000 0.200 64 A C 1.999 179.592 177.584 0.015 0.000 1.506 64 A CA 1.213 53.246 52.037 -0.006 0.000 1.391 64 A CB -1.344 17.641 19.000 -0.025 0.000 1.156 64 A HN 1.260 nan 8.150 nan 0.000 0.432 65 S N 1.078 116.766 115.700 -0.021 0.000 2.349 65 S HA -0.216 4.254 4.470 0.000 0.000 0.216 65 S C 1.352 176.060 174.600 0.180 0.000 1.033 65 S CA 1.650 59.886 58.200 0.060 0.000 1.021 65 S CB -1.408 61.814 63.200 0.037 0.000 0.968 65 S HN 0.703 nan 8.310 nan 0.000 0.426 66 H N 1.785 120.874 119.070 0.032 0.000 2.567 66 H HA 0.173 4.729 4.556 0.000 0.000 0.281 66 H C 1.499 176.861 175.328 0.057 0.000 1.055 66 H CA 0.253 56.326 56.048 0.042 0.000 1.185 66 H CB -0.801 28.986 29.762 0.042 0.000 1.325 66 H HN 0.357 nan 8.280 nan 0.000 0.622 67 I N 1.779 122.447 120.570 0.164 0.000 2.113 67 I HA -0.297 3.873 4.170 0.000 0.000 0.242 67 I C -0.052 176.155 176.117 0.150 0.000 1.057 67 I CA 1.276 62.656 61.300 0.133 0.000 1.314 67 I CB -1.447 36.618 38.000 0.109 0.000 1.022 67 I HN 0.358 nan 8.210 nan 0.000 0.408 68 P HA -0.228 nan 4.420 nan 0.000 0.210 68 P C 1.411 178.792 177.300 0.134 0.000 1.189 68 P CA 1.758 64.953 63.100 0.158 0.000 0.920 68 P CB -0.132 31.623 31.700 0.092 0.000 0.782 69 K N -0.428 120.028 120.400 0.092 0.000 2.450 69 K HA -0.240 4.080 4.320 0.000 0.000 0.211 69 K C 2.061 178.689 176.600 0.045 0.000 0.957 69 K CA 2.147 58.471 56.287 0.062 0.000 0.914 69 K CB -1.701 30.842 32.500 0.072 0.000 1.105 69 K HN -0.035 nan 8.250 nan 0.000 0.505 70 V N -0.519 119.409 119.914 0.022 0.000 2.215 70 V HA -0.321 3.799 4.120 0.000 0.000 0.246 70 V C 1.832 177.789 176.094 -0.228 0.000 1.047 70 V CA 2.395 64.599 62.300 -0.161 0.000 0.999 70 V CB -0.649 30.942 31.823 -0.387 0.000 0.635 70 V HN 0.384 nan 8.190 nan 0.000 0.450 71 Y N 0.241 120.469 120.300 -0.119 0.000 2.387 71 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 71 Y C 2.519 178.380 175.900 -0.064 0.000 1.196 71 Y CA 2.044 60.085 58.100 -0.098 0.000 1.322 71 Y CB -0.130 38.288 38.460 -0.069 0.000 0.970 71 Y HN 0.429 nan 8.280 nan 0.000 0.564 72 E N 0.072 120.314 120.200 0.070 0.000 2.030 72 E HA -0.147 4.203 4.350 0.000 0.000 0.189 72 E C 1.949 178.555 176.600 0.011 0.000 0.974 72 E CA 0.784 57.210 56.400 0.044 0.000 0.807 72 E CB -0.235 29.484 29.700 0.032 0.000 0.771 72 E HN 0.352 nan 8.360 nan 0.000 0.451 73 L N 0.637 121.855 121.223 -0.007 0.000 2.197 73 L HA -0.251 4.089 4.340 0.000 0.000 0.215 73 L C 2.355 179.202 176.870 -0.038 0.000 1.095 73 L CA 0.735 55.570 54.840 -0.008 0.000 0.764 73 L CB -0.530 41.541 42.059 0.020 0.000 0.897 73 L HN 0.119 nan 8.230 nan 0.000 0.436 74 V N -0.754 119.107 119.914 -0.088 0.000 2.233 74 V HA -0.233 3.887 4.120 0.000 0.000 0.247 74 V C 1.401 177.482 176.094 -0.021 0.000 1.050 74 V CA 1.448 63.690 62.300 -0.095 0.000 1.010 74 V CB -0.527 31.239 31.823 -0.096 0.000 0.637 74 V HN 0.432 nan 8.190 nan 0.000 0.444 75 E N 1.390 121.597 120.200 0.012 0.000 3.460 75 E HA -0.048 4.302 4.350 0.000 0.000 0.298 75 E C 0.631 177.237 176.600 0.010 0.000 1.314 75 E CA 0.281 56.693 56.400 0.019 0.000 1.393 75 E CB -0.400 29.317 29.700 0.028 0.000 1.127 75 E HN 0.386 nan 8.360 nan 0.000 0.461 76 R N 0.186 120.689 120.500 0.005 0.000 2.261 76 R HA 0.672 5.012 4.340 0.000 0.000 0.116 76 R C -0.104 176.200 176.300 0.007 0.000 1.533 76 R CA -0.445 55.659 56.100 0.007 0.000 1.423 76 R CB -0.370 29.935 30.300 0.007 0.000 1.225 76 R HN 0.115 nan 8.270 nan 0.000 0.476 77 A N 1.063 123.887 122.820 0.007 0.000 3.087 77 A HA 0.031 4.351 4.320 0.000 0.000 0.474 77 A C -0.987 176.601 177.584 0.007 0.000 0.675 77 A CA -0.280 51.761 52.037 0.006 0.000 1.004 77 A CB -1.229 17.775 19.000 0.006 0.000 2.624 77 A HN 0.369 nan 8.150 nan 0.000 0.584 78 K N 0.771 121.175 120.400 0.007 0.000 3.202 78 K HA 0.523 4.843 4.320 0.000 0.000 0.206 78 K C 0.758 177.362 176.600 0.007 0.000 1.142 78 K CA 0.529 56.821 56.287 0.007 0.000 0.979 78 K CB 0.975 33.480 32.500 0.008 0.000 0.863 78 K HN 2.214 nan 8.250 nan 0.000 0.479 79 G N 1.615 110.419 108.800 0.006 0.000 2.296 79 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 79 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 79 G C -0.485 174.419 174.900 0.007 0.000 0.887 79 G CA 0.020 45.124 45.100 0.006 0.000 1.318 79 G HN 0.284 nan 8.290 nan 0.000 0.403 80 L N 1.153 122.381 121.223 0.007 0.000 2.365 80 L HA 0.735 5.075 4.340 0.000 0.000 0.273 80 L C 0.409 177.284 176.870 0.008 0.000 1.000 80 L CA -0.945 53.900 54.840 0.008 0.000 0.819 80 L CB 2.138 44.204 42.059 0.011 0.000 1.284 80 L HN 0.312 nan 8.230 nan 0.000 0.418 81 K N 1.707 122.111 120.400 0.007 0.000 2.466 81 K HA 0.423 4.743 4.320 0.000 0.000 0.260 81 K C -1.120 175.484 176.600 0.007 0.000 1.011 81 K CA -1.369 54.922 56.287 0.007 0.000 0.871 81 K CB 2.272 34.776 32.500 0.006 0.000 1.404 81 K HN 0.276 nan 8.250 nan 0.000 0.450 82 L N 2.495 123.722 121.223 0.007 0.000 4.145 82 L HA -0.230 4.110 4.340 0.000 0.000 0.495 82 L C 0.557 177.431 176.870 0.006 0.000 0.860 82 L CA 1.348 56.192 54.840 0.006 0.000 0.689 82 L CB -0.465 41.597 42.059 0.005 0.000 1.054 82 L HN 0.843 nan 8.230 nan 0.000 0.935 83 E N 1.784 121.988 120.200 0.008 0.000 2.535 83 E HA 0.283 4.633 4.350 0.000 0.000 0.216 83 E C 1.439 178.043 176.600 0.007 0.000 0.845 83 E CA 1.095 57.499 56.400 0.007 0.000 1.306 83 E CB 0.353 30.058 29.700 0.009 0.000 1.291 83 E HN 0.726 nan 8.360 nan 0.000 0.635 84 G N 1.650 110.455 108.800 0.009 0.000 3.639 84 G HA2 -0.443 3.517 3.960 0.000 0.000 0.224 84 G HA3 -0.443 3.517 3.960 0.000 0.000 0.224 84 G C 1.074 175.981 174.900 0.011 0.000 1.339 84 G CA 0.988 46.093 45.100 0.009 0.000 0.933 84 G HN 0.265 nan 8.290 nan 0.000 0.568 85 L N 0.175 121.402 121.223 0.007 0.000 1.932 85 L HA 0.225 4.565 4.340 0.000 0.000 0.213 85 L C 2.539 179.418 176.870 0.016 0.000 1.108 85 L CA 2.048 56.890 54.840 0.004 0.000 0.778 85 L CB -0.951 41.105 42.059 -0.005 0.000 0.891 85 L HN 1.261 nan 8.230 nan 0.000 0.436 86 S N -1.000 114.709 115.700 0.015 0.000 3.380 86 S HA -0.106 4.364 4.470 0.000 0.000 0.300 86 S C -1.356 173.270 174.600 0.043 0.000 1.255 86 S CA 0.923 59.138 58.200 0.026 0.000 0.963 86 S CB -1.270 61.947 63.200 0.028 0.000 1.106 86 S HN 0.429 nan 8.310 nan 0.000 0.629 87 P HA 0.156 nan 4.420 nan 0.000 0.208 87 P C 1.274 178.579 177.300 0.008 0.000 1.088 87 P CA 1.209 64.338 63.100 0.048 0.000 0.962 87 P CB -0.373 31.318 31.700 -0.016 0.000 0.810 88 K N 0.925 121.307 120.400 -0.031 0.000 2.520 88 K HA -0.122 4.198 4.320 0.000 0.000 0.197 88 K C 1.100 177.697 176.600 -0.005 0.000 1.044 88 K CA 1.259 57.527 56.287 -0.032 0.000 0.938 88 K CB -0.614 31.865 32.500 -0.036 0.000 0.767 88 K HN 0.154 nan 8.250 nan 0.000 0.481 89 E N 0.761 120.967 120.200 0.009 0.000 2.489 89 E HA -0.015 4.335 4.350 0.000 0.000 0.193 89 E C 1.419 178.036 176.600 0.028 0.000 1.057 89 E CA 0.308 56.718 56.400 0.016 0.000 0.866 89 E CB 0.082 29.792 29.700 0.017 0.000 0.916 89 E HN 0.438 nan 8.360 nan 0.000 0.500 90 I N 0.237 120.834 120.570 0.044 0.000 3.812 90 I HA 0.080 4.250 4.170 0.000 0.000 0.292 90 I C 1.903 178.053 176.117 0.056 0.000 1.206 90 I CA 0.191 61.527 61.300 0.060 0.000 1.370 90 I CB -0.824 37.243 38.000 0.112 0.000 1.328 90 I HN -0.064 nan 8.210 nan 0.000 0.453 91 K N 1.787 122.216 120.400 0.049 0.000 1.985 91 K HA -0.137 4.183 4.320 0.000 0.000 0.210 91 K C 1.764 178.374 176.600 0.016 0.000 1.047 91 K CA 1.386 57.691 56.287 0.029 0.000 0.932 91 K CB -0.202 32.290 32.500 -0.014 0.000 0.716 91 K HN -0.037 nan 8.250 nan 0.000 0.439 92 K N 1.340 121.743 120.400 0.006 0.000 2.585 92 K HA -0.101 4.219 4.320 0.000 0.000 0.194 92 K C 0.849 177.454 176.600 0.008 0.000 1.037 92 K CA 0.977 57.266 56.287 0.003 0.000 0.964 92 K CB -0.004 32.495 32.500 -0.001 0.000 0.787 92 K HN 0.321 nan 8.250 nan 0.000 0.488 93 E N -0.363 119.845 120.200 0.014 0.000 2.660 93 E HA 0.036 4.386 4.350 0.000 0.000 0.216 93 E C 0.165 176.775 176.600 0.017 0.000 0.986 93 E CA -0.247 56.161 56.400 0.014 0.000 1.037 93 E CB -0.237 29.471 29.700 0.015 0.000 1.041 93 E HN 0.063 nan 8.360 nan 0.000 0.480 94 L N 1.559 122.795 121.223 0.021 0.000 2.439 94 L HA 0.394 4.734 4.340 0.000 0.000 0.259 94 L C 0.420 177.299 176.870 0.015 0.000 1.129 94 L CA -0.422 54.433 54.840 0.025 0.000 0.803 94 L CB 0.808 42.891 42.059 0.040 0.000 1.161 94 L HN 0.005 nan 8.230 nan 0.000 0.462 95 L N 2.683 123.912 121.223 0.010 0.000 2.309 95 L HA 0.264 4.604 4.340 0.000 0.000 0.225 95 L C 0.562 177.433 176.870 0.002 0.000 1.209 95 L CA 0.855 55.695 54.840 -0.000 0.000 0.822 95 L CB -0.415 41.636 42.059 -0.013 0.000 1.148 95 L HN 0.895 nan 8.230 nan 0.000 0.591 96 K N 0.000 120.398 120.400 -0.003 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543