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 2z54_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMAGGI DATA SEQUENCE GGFVKVRQYD 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 0.000 177.315 177.300 0.026 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.727 31.700 0.046 0.000 0.726 2 Q N 1.393 121.211 119.800 0.031 0.000 2.256 2 Q HA 0.593 4.933 4.340 0.000 0.000 0.254 2 Q C -0.868 175.156 176.000 0.040 0.000 0.916 2 Q CA -0.542 55.280 55.803 0.032 0.000 0.932 2 Q CB 0.746 29.506 28.738 0.038 0.000 1.207 2 Q HN 0.397 nan 8.270 nan 0.000 0.426 3 I N 4.178 124.770 120.570 0.037 0.000 2.410 3 I HA 0.232 4.402 4.170 0.000 0.000 0.286 3 I C 0.356 176.502 176.117 0.050 0.000 1.009 3 I CA -0.829 60.497 61.300 0.044 0.000 1.111 3 I CB 1.664 39.680 38.000 0.027 0.000 1.262 3 I HN 0.702 nan 8.210 nan 0.000 0.443 4 T N 3.391 117.999 114.554 0.090 0.000 2.816 4 T HA 0.481 4.831 4.350 0.000 0.000 0.282 4 T C 0.437 175.161 174.700 0.040 0.000 0.993 4 T CA -0.510 61.652 62.100 0.104 0.000 0.994 4 T CB 1.537 70.579 68.868 0.290 0.000 1.025 4 T HN 0.507 nan 8.240 nan 0.000 0.529 5 L N 0.180 121.314 121.223 -0.149 0.000 2.965 5 L HA 0.327 4.667 4.340 0.000 0.000 0.254 5 L C 0.988 177.704 176.870 -0.258 0.000 1.220 5 L CA -0.565 54.156 54.840 -0.198 0.000 1.023 5 L CB -0.150 41.770 42.059 -0.232 0.000 1.355 5 L HN 0.771 nan 8.230 nan 0.000 0.545 6 W N 0.077 121.375 121.300 -0.004 0.000 2.425 6 W HA -0.043 4.617 4.660 0.000 0.000 0.277 6 W C 1.349 177.865 176.519 -0.005 0.000 1.231 6 W CA 0.266 57.608 57.345 -0.005 0.000 1.248 6 W CB 0.070 29.528 29.460 -0.003 0.000 1.117 6 W HN 0.141 nan 8.180 nan 0.000 0.568 7 Q N -0.043 119.871 119.800 0.190 0.000 2.378 7 Q HA 0.346 4.686 4.340 0.000 0.000 0.276 7 Q C -0.126 175.902 176.000 0.046 0.000 1.083 7 Q CA -1.192 54.672 55.803 0.102 0.000 0.856 7 Q CB 0.910 29.705 28.738 0.094 0.000 1.383 7 Q HN -0.018 nan 8.270 nan 0.000 0.458 8 R N 2.200 122.718 120.500 0.029 0.000 2.504 8 R HA 0.022 4.363 4.340 0.000 0.000 0.291 8 R C -1.793 174.516 176.300 0.015 0.000 0.974 8 R CA -0.677 55.430 56.100 0.011 0.000 1.077 8 R CB -0.176 30.129 30.300 0.009 0.000 0.926 8 R HN 0.232 nan 8.270 nan 0.000 0.407 9 P HA 0.039 nan 4.420 nan 0.000 0.244 9 P C -0.716 176.589 177.300 0.008 0.000 1.769 9 P CA 0.263 63.368 63.100 0.008 0.000 1.102 9 P CB 0.109 31.808 31.700 -0.002 0.000 1.937 10 L N 3.176 124.407 121.223 0.013 0.000 2.276 10 L HA 0.404 4.744 4.340 0.000 0.000 0.286 10 L C 0.801 177.679 176.870 0.014 0.000 1.061 10 L CA -0.822 54.025 54.840 0.011 0.000 0.807 10 L CB 1.581 43.647 42.059 0.011 0.000 1.177 10 L HN 0.112 nan 8.230 nan 0.000 0.429 11 V N -0.374 119.548 119.914 0.012 0.000 3.046 11 V HA 0.588 4.708 4.120 0.000 0.000 0.316 11 V C 0.024 176.127 176.094 0.015 0.000 1.104 11 V CA -0.660 61.650 62.300 0.017 0.000 1.006 11 V CB 1.807 33.642 31.823 0.021 0.000 1.058 11 V HN 0.615 nan 8.190 nan 0.000 0.440 12 T N 4.568 119.133 114.554 0.019 0.000 2.780 12 T HA 0.633 4.983 4.350 0.000 0.000 0.294 12 T C 0.005 174.715 174.700 0.017 0.000 0.949 12 T CA 0.102 62.211 62.100 0.014 0.000 1.074 12 T CB 0.264 69.140 68.868 0.013 0.000 0.910 12 T HN 0.877 nan 8.240 nan 0.000 0.501 13 I N 0.078 120.654 120.570 0.010 0.000 2.693 13 I HA 0.731 4.901 4.170 0.000 0.000 0.303 13 I C -0.560 175.558 176.117 0.002 0.000 1.025 13 I CA -1.175 60.131 61.300 0.009 0.000 1.086 13 I CB 2.113 40.116 38.000 0.005 0.000 1.268 13 I HN 0.333 nan 8.210 nan 0.000 0.440 14 K N 5.855 126.256 120.400 0.001 0.000 2.413 14 K HA 0.640 4.961 4.320 0.000 0.000 0.257 14 K C -1.892 174.702 176.600 -0.011 0.000 0.946 14 K CA -0.678 55.605 56.287 -0.006 0.000 0.823 14 K CB 2.100 34.597 32.500 -0.004 0.000 1.109 14 K HN 0.847 nan 8.250 nan 0.000 0.427 15 I N 2.716 123.274 120.570 -0.021 0.000 2.571 15 I HA 0.294 4.464 4.170 0.000 0.000 0.289 15 I C 0.269 176.358 176.117 -0.045 0.000 1.115 15 I CA 0.013 61.293 61.300 -0.033 0.000 1.045 15 I CB 1.725 39.702 38.000 -0.039 0.000 1.238 15 I HN 0.907 nan 8.210 nan 0.000 0.424 16 G N 4.884 113.654 108.800 -0.049 0.000 2.341 16 G HA2 -0.152 3.808 3.960 0.000 0.000 0.292 16 G HA3 -0.152 3.808 3.960 0.000 0.000 0.292 16 G C 1.024 175.901 174.900 -0.038 0.000 1.021 16 G CA 0.617 45.684 45.100 -0.054 0.000 0.905 16 G HN 2.002 nan 8.290 nan 0.000 0.508 17 G N -2.129 106.655 108.800 -0.027 0.000 2.212 17 G HA2 -0.251 3.709 3.960 0.000 0.000 0.266 17 G HA3 -0.251 3.709 3.960 0.000 0.000 0.266 17 G C 0.307 175.195 174.900 -0.019 0.000 0.978 17 G CA 1.298 46.386 45.100 -0.020 0.000 0.632 17 G HN 1.261 nan 8.290 nan 0.000 0.537 18 Q N -0.504 119.281 119.800 -0.024 0.000 2.301 18 Q HA 0.768 5.108 4.340 0.000 0.000 0.267 18 Q C -0.059 175.929 176.000 -0.019 0.000 1.035 18 Q CA -0.833 54.957 55.803 -0.022 0.000 0.856 18 Q CB 1.904 30.625 28.738 -0.028 0.000 1.337 18 Q HN 0.327 nan 8.270 nan 0.000 0.450 19 L N 1.636 122.850 121.223 -0.015 0.000 2.295 19 L HA 0.584 4.925 4.340 0.000 0.000 0.285 19 L C -0.289 176.575 176.870 -0.011 0.000 1.035 19 L CA -0.550 54.284 54.840 -0.010 0.000 0.806 19 L CB 0.803 42.858 42.059 -0.007 0.000 1.214 19 L HN 0.440 nan 8.230 nan 0.000 0.426 20 K N 2.289 122.683 120.400 -0.009 0.000 2.480 20 K HA 0.530 4.850 4.320 0.000 0.000 0.258 20 K C -1.202 175.396 176.600 -0.004 0.000 0.990 20 K CA -0.981 55.301 56.287 -0.009 0.000 0.857 20 K CB 2.746 35.237 32.500 -0.015 0.000 1.384 20 K HN 0.469 nan 8.250 nan 0.000 0.446 21 E N 0.618 120.816 120.200 -0.004 0.000 2.191 21 E HA 0.561 4.911 4.350 0.000 0.000 0.278 21 E C -1.163 175.436 176.600 -0.001 0.000 0.972 21 E CA -0.701 55.699 56.400 0.000 0.000 0.804 21 E CB 1.970 31.671 29.700 0.001 0.000 1.110 21 E HN 0.588 nan 8.360 nan 0.000 0.394 22 A N 2.712 125.533 122.820 0.001 0.000 2.539 22 A HA 0.507 4.827 4.320 0.000 0.000 0.296 22 A C -1.558 176.026 177.584 0.001 0.000 1.073 22 A CA -0.716 51.321 52.037 -0.000 0.000 0.700 22 A CB 1.189 20.189 19.000 -0.001 0.000 1.296 22 A HN 0.471 nan 8.150 nan 0.000 0.405 23 L N 1.557 122.779 121.223 -0.001 0.000 2.276 23 L HA 0.457 4.797 4.340 0.000 0.000 0.286 23 L C -0.480 176.388 176.870 -0.003 0.000 1.061 23 L CA -0.167 54.672 54.840 -0.002 0.000 0.807 23 L CB 0.667 42.723 42.059 -0.004 0.000 1.177 23 L HN 0.602 nan 8.230 nan 0.000 0.429 24 L N 4.916 126.137 121.223 -0.004 0.000 2.369 24 L HA 0.222 4.563 4.340 0.000 0.000 0.279 24 L C -0.401 176.463 176.870 -0.010 0.000 1.108 24 L CA 0.053 54.889 54.840 -0.007 0.000 0.852 24 L CB 0.295 42.348 42.059 -0.009 0.000 1.169 24 L HN 0.575 nan 8.230 nan 0.000 0.452 25 D N 1.906 122.301 120.400 -0.009 0.000 2.420 25 D HA 0.097 4.737 4.640 0.000 0.000 0.255 25 D C 1.147 177.442 176.300 -0.008 0.000 1.185 25 D CA -0.360 53.634 54.000 -0.009 0.000 0.904 25 D CB 1.407 42.203 40.800 -0.007 0.000 1.102 25 D HN 0.578 nan 8.370 nan 0.000 0.534 26 T N -0.348 114.199 114.554 -0.010 0.000 3.007 26 T HA 0.008 4.358 4.350 0.000 0.000 0.270 26 T C 1.606 176.302 174.700 -0.005 0.000 1.107 26 T CA 0.771 62.867 62.100 -0.006 0.000 1.118 26 T CB 0.071 68.936 68.868 -0.005 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.451 109.246 108.800 -0.009 0.000 3.233 27 G HA2 0.546 4.506 3.960 0.000 0.000 0.227 27 G HA3 0.546 4.506 3.960 0.000 0.000 0.227 27 G C 0.289 175.187 174.900 -0.002 0.000 1.175 27 G CA -0.023 45.073 45.100 -0.007 0.000 0.781 27 G HN 0.808 nan 8.290 nan 0.000 0.542 28 A N 0.317 123.136 122.820 -0.000 0.000 2.304 28 A HA 0.551 4.871 4.320 0.000 0.000 0.314 28 A C 0.588 178.176 177.584 0.006 0.000 1.187 28 A CA -0.524 51.516 52.037 0.004 0.000 0.810 28 A CB 1.038 20.040 19.000 0.004 0.000 1.183 28 A HN 0.035 nan 8.150 nan 0.000 0.487 29 D N 0.972 121.377 120.400 0.009 0.000 2.117 29 D HA -0.055 4.585 4.640 0.000 0.000 0.198 29 D C 0.049 176.358 176.300 0.013 0.000 0.982 29 D CA 1.591 55.598 54.000 0.011 0.000 0.828 29 D CB 0.242 41.050 40.800 0.013 0.000 0.967 29 D HN 0.622 nan 8.370 nan 0.000 0.464 30 D N -0.636 119.774 120.400 0.016 0.000 2.467 30 D HA 0.295 4.935 4.640 0.000 0.000 0.245 30 D C -0.359 175.952 176.300 0.018 0.000 1.038 30 D CA -0.336 53.676 54.000 0.020 0.000 1.038 30 D CB 1.375 42.190 40.800 0.026 0.000 1.278 30 D HN -0.270 nan 8.370 nan 0.000 0.564 31 T N 0.494 115.062 114.554 0.022 0.000 2.758 31 T HA 0.464 4.814 4.350 0.000 0.000 0.285 31 T C -0.274 174.439 174.700 0.021 0.000 0.981 31 T CA -0.537 61.574 62.100 0.019 0.000 0.965 31 T CB 0.872 69.751 68.868 0.019 0.000 0.927 31 T HN 0.046 nan 8.240 nan 0.000 0.448 32 V N 5.508 125.430 119.914 0.014 0.000 2.444 32 V HA 0.529 4.649 4.120 0.000 0.000 0.294 32 V C -0.349 175.746 176.094 0.002 0.000 1.022 32 V CA -0.911 61.397 62.300 0.013 0.000 0.850 32 V CB 1.344 33.173 31.823 0.011 0.000 0.992 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 2.945 124.167 121.223 -0.002 0.000 2.334 33 L HA 0.585 4.925 4.340 0.000 0.000 0.276 33 L C 0.594 177.452 176.870 -0.020 0.000 1.014 33 L CA -0.716 54.115 54.840 -0.015 0.000 0.815 33 L CB 1.927 43.970 42.059 -0.026 0.000 1.268 33 L HN 0.600 nan 8.230 nan 0.000 0.428 34 E N 0.757 120.943 120.200 -0.023 0.000 2.492 34 E HA -0.109 4.242 4.350 0.000 0.000 0.266 34 E C -0.272 176.307 176.600 -0.035 0.000 1.187 34 E CA 0.008 56.392 56.400 -0.026 0.000 1.036 34 E CB 0.405 30.091 29.700 -0.024 0.000 0.994 34 E HN 0.374 nan 8.360 nan 0.000 0.468 35 E N 1.590 121.768 120.200 -0.036 0.000 2.585 35 E HA -0.030 4.320 4.350 0.000 0.000 0.252 35 E C -0.663 175.909 176.600 -0.048 0.000 0.981 35 E CA 0.811 57.185 56.400 -0.044 0.000 0.943 35 E CB -0.085 29.592 29.700 -0.039 0.000 0.923 35 E HN 0.386 nan 8.360 nan 0.000 0.486 36 M N 1.611 121.173 119.600 -0.063 0.000 2.578 36 M HA 0.389 4.869 4.480 0.000 0.000 0.276 36 M C -0.785 175.461 176.300 -0.089 0.000 1.245 36 M CA -0.857 54.401 55.300 -0.070 0.000 0.871 36 M CB 1.919 34.472 32.600 -0.077 0.000 1.722 36 M HN 0.143 nan 8.290 nan 0.000 0.473 37 S N 2.376 118.030 115.700 -0.076 0.000 2.423 37 S HA 0.497 4.967 4.470 0.000 0.000 0.302 37 S C -0.865 173.663 174.600 -0.120 0.000 1.143 37 S CA -0.474 57.682 58.200 -0.072 0.000 1.080 37 S CB -0.685 62.489 63.200 -0.042 0.000 1.081 37 S HN 0.583 nan 8.310 nan 0.000 0.522 38 L N 6.309 127.420 121.223 -0.187 0.000 2.346 38 L HA 0.563 4.903 4.340 0.000 0.000 0.276 38 L C -2.046 174.725 176.870 -0.166 0.000 1.006 38 L CA -2.166 52.487 54.840 -0.310 0.000 0.817 38 L CB 2.026 43.623 42.059 -0.770 0.000 1.272 38 L HN 0.479 nan 8.230 nan 0.000 0.421 39 P HA 0.628 nan 4.420 nan 0.000 0.282 39 P C -0.146 177.241 177.300 0.145 0.000 1.249 39 P CA -0.050 63.075 63.100 0.041 0.000 0.806 39 P CB 1.480 33.193 31.700 0.022 0.000 0.984 40 G N -0.895 108.049 108.800 0.239 0.000 2.373 40 G HA2 0.408 4.368 3.960 0.000 0.000 0.634 40 G HA3 0.408 4.368 3.960 0.000 0.000 0.634 40 G C -0.795 174.315 174.900 0.349 0.000 1.267 40 G CA -0.443 44.824 45.100 0.278 0.000 1.008 40 G HN 0.624 nan 8.290 nan 0.000 0.497 41 R N -0.747 119.889 120.500 0.227 0.000 2.532 41 R HA 0.864 5.204 4.340 0.000 0.000 0.272 41 R C 0.338 176.676 176.300 0.063 0.000 1.032 41 R CA 0.455 56.606 56.100 0.085 0.000 1.089 41 R CB 0.707 30.992 30.300 -0.025 0.000 1.098 41 R HN 1.868 nan 8.270 nan 0.000 0.526 42 W N -0.825 120.329 121.300 -0.244 0.000 3.039 42 W HA 0.704 5.364 4.660 -0.000 0.000 0.354 42 W C -1.248 175.144 176.519 -0.213 0.000 1.206 42 W CA -1.096 56.015 57.345 -0.390 0.000 1.134 42 W CB 1.052 30.060 29.460 -0.754 0.000 1.493 42 W HN 0.530 nan 8.180 nan 0.000 0.591 43 K N 1.960 122.441 120.400 0.134 0.000 2.471 43 K HA 0.328 4.648 4.320 0.000 0.000 0.252 43 K C -2.556 174.186 176.600 0.235 0.000 0.938 43 K CA -1.773 54.563 56.287 0.082 0.000 0.796 43 K CB 2.635 35.147 32.500 0.020 0.000 1.161 43 K HN -0.047 nan 8.250 nan 0.000 0.425 44 P HA -0.045 nan 4.420 nan 0.000 0.264 44 P C -0.945 176.423 177.300 0.112 0.000 1.183 44 P CA 0.290 63.532 63.100 0.236 0.000 0.763 44 P CB 0.672 32.489 31.700 0.196 0.000 0.807 45 K N 2.371 122.824 120.400 0.088 0.000 2.556 45 K HA 0.511 4.831 4.320 0.000 0.000 0.274 45 K C -1.174 175.458 176.600 0.054 0.000 0.966 45 K CA -0.782 55.536 56.287 0.053 0.000 0.865 45 K CB 1.546 34.075 32.500 0.048 0.000 1.444 45 K HN 0.312 nan 8.250 nan 0.000 0.433 46 M N 2.466 122.091 119.600 0.041 0.000 2.181 46 M HA 0.422 4.902 4.480 0.000 0.000 0.323 46 M C -0.529 175.816 176.300 0.075 0.000 1.004 46 M CA -0.708 54.634 55.300 0.070 0.000 0.941 46 M CB 1.301 33.901 32.600 0.001 0.000 1.579 46 M HN 0.697 nan 8.290 nan 0.000 0.427 47 A N 2.232 125.111 122.820 0.098 0.000 2.310 47 A HA 0.856 5.176 4.320 0.000 0.000 0.299 47 A C 0.381 178.030 177.584 0.109 0.000 1.147 47 A CA -0.476 51.609 52.037 0.079 0.000 0.818 47 A CB 0.762 19.796 19.000 0.057 0.000 1.096 47 A HN 0.956 nan 8.150 nan 0.000 0.495 48 G N 0.640 109.490 108.800 0.083 0.000 2.605 48 G HA2 0.556 4.516 3.960 0.000 0.000 0.304 48 G HA3 0.556 4.516 3.960 0.000 0.000 0.304 48 G C 0.009 174.943 174.900 0.058 0.000 1.333 48 G CA 0.228 45.384 45.100 0.093 0.000 0.973 48 G HN 1.130 nan 8.290 nan 0.000 0.507 49 G N 0.894 109.724 108.800 0.049 0.000 3.119 49 G HA2 0.541 4.501 3.960 0.000 0.000 0.206 49 G HA3 0.541 4.501 3.960 0.000 0.000 0.206 49 G C -0.222 174.690 174.900 0.020 0.000 1.313 49 G CA -1.054 44.062 45.100 0.026 0.000 1.010 49 G HN 0.635 nan 8.290 nan 0.000 0.578 50 I N 1.371 121.946 120.570 0.008 0.000 2.517 50 I HA 0.290 4.460 4.170 0.000 0.000 0.285 50 I C 1.424 177.539 176.117 -0.004 0.000 1.106 50 I CA 1.727 63.028 61.300 0.002 0.000 1.402 50 I CB 0.724 38.722 38.000 -0.004 0.000 1.399 50 I HN 0.939 nan 8.210 nan 0.000 0.535 51 G N 3.842 112.641 108.800 -0.001 0.000 2.175 51 G HA2 -0.074 3.886 3.960 0.000 0.000 0.244 51 G HA3 -0.074 3.886 3.960 0.000 0.000 0.244 51 G C 0.443 175.332 174.900 -0.018 0.000 0.982 51 G CA -0.123 44.969 45.100 -0.012 0.000 0.641 51 G HN 1.411 nan 8.290 nan 0.000 0.527 52 G N -0.993 107.813 108.800 0.010 0.000 2.255 52 G HA2 0.528 4.488 3.960 0.000 0.000 0.216 52 G HA3 0.528 4.488 3.960 0.000 0.000 0.216 52 G C -0.368 174.580 174.900 0.081 0.000 1.307 52 G CA -0.006 45.119 45.100 0.041 0.000 1.162 52 G HN 1.840 nan 8.290 nan 0.000 0.494 53 F N 0.130 120.080 119.950 -0.000 0.000 2.532 53 F HA 0.824 5.351 4.527 0.000 0.000 0.321 53 F C 0.106 175.906 175.800 -0.000 0.000 1.089 53 F CA -1.067 56.933 58.000 0.001 0.000 0.926 53 F CB 2.167 41.169 39.000 0.003 0.000 1.168 53 F HN 0.911 nan 8.300 nan 0.000 0.459 54 V N 0.066 120.066 119.914 0.144 0.000 2.513 54 V HA 0.871 4.991 4.120 0.000 0.000 0.299 54 V C -0.136 176.078 176.094 0.199 0.000 1.035 54 V CA -0.924 61.429 62.300 0.087 0.000 0.889 54 V CB 0.425 32.254 31.823 0.010 0.000 0.988 54 V HN 1.218 nan 8.190 nan 0.000 0.440 55 K N 3.331 123.844 120.400 0.188 0.000 2.379 55 K HA 0.662 4.982 4.320 0.000 0.000 0.284 55 K C -0.114 176.522 176.600 0.059 0.000 1.044 55 K CA 0.304 56.676 56.287 0.142 0.000 0.974 55 K CB 0.631 33.213 32.500 0.137 0.000 0.962 55 K HN 2.048 nan 8.250 nan 0.000 0.474 56 V N -0.996 118.944 119.914 0.044 0.000 3.113 56 V HA 0.751 4.871 4.120 0.000 0.000 0.316 56 V C -0.348 175.718 176.094 -0.046 0.000 1.125 56 V CA -1.485 60.812 62.300 -0.005 0.000 1.026 56 V CB 1.986 33.819 31.823 0.017 0.000 1.080 56 V HN 0.834 nan 8.190 nan 0.000 0.444 57 R N 1.538 121.955 120.500 -0.139 0.000 2.346 57 R HA 0.487 4.827 4.340 0.000 0.000 0.311 57 R C -0.694 175.546 176.300 -0.099 0.000 0.983 57 R CA -0.452 55.491 56.100 -0.262 0.000 0.880 57 R CB 1.723 31.542 30.300 -0.802 0.000 1.100 57 R HN 0.887 nan 8.270 nan 0.000 0.453 58 Q N 3.573 123.349 119.800 -0.040 0.000 2.368 58 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 58 Q C -1.438 174.535 176.000 -0.044 0.000 0.980 58 Q CA -0.492 55.322 55.803 0.019 0.000 0.887 58 Q CB 0.725 29.494 28.738 0.051 0.000 1.221 58 Q HN 0.539 nan 8.270 nan 0.000 0.458 59 Y N 2.420 122.775 120.300 0.091 0.000 2.330 59 Y HA 0.284 4.835 4.550 0.000 0.000 0.336 59 Y C -0.202 175.738 175.900 0.066 0.000 1.036 59 Y CA -0.815 57.343 58.100 0.097 0.000 1.125 59 Y CB 1.273 39.774 38.460 0.069 0.000 1.194 59 Y HN 0.593 nan 8.280 nan 0.000 0.469 60 D N 2.053 122.568 120.400 0.193 0.000 2.277 60 D HA 0.108 4.748 4.640 0.000 0.000 0.250 60 D C -0.355 176.013 176.300 0.113 0.000 1.032 60 D CA -0.387 53.687 54.000 0.123 0.000 0.947 60 D CB 0.821 41.669 40.800 0.081 0.000 1.159 60 D HN 0.607 nan 8.370 nan 0.000 0.460 61 Q N -0.119 119.728 119.800 0.079 0.000 2.423 61 Q HA -0.208 4.132 4.340 0.000 0.000 0.332 61 Q C -0.780 175.255 176.000 0.059 0.000 1.355 61 Q CA 0.596 56.435 55.803 0.060 0.000 0.947 61 Q CB -1.637 27.131 28.738 0.049 0.000 1.189 61 Q HN 0.345 nan 8.270 nan 0.000 0.418 62 I N 1.479 122.084 120.570 0.058 0.000 2.365 62 I HA 0.246 4.416 4.170 0.000 0.000 0.291 62 I C 0.639 176.767 176.117 0.019 0.000 1.004 62 I CA -1.132 60.188 61.300 0.033 0.000 1.311 62 I CB 0.954 38.964 38.000 0.016 0.000 1.401 62 I HN 0.404 nan 8.210 nan 0.000 0.491 63 L N 8.595 129.824 121.223 0.010 0.000 2.410 63 L HA 0.399 4.739 4.340 0.000 0.000 0.273 63 L C -0.450 176.421 176.870 0.001 0.000 1.152 63 L CA 0.645 55.490 54.840 0.008 0.000 0.855 63 L CB 0.137 42.200 42.059 0.007 0.000 1.129 63 L HN 0.378 nan 8.230 nan 0.000 0.463 64 I N 4.422 124.997 120.570 0.009 0.000 2.619 64 I HA 0.370 4.540 4.170 0.000 0.000 0.292 64 I C -0.608 175.521 176.117 0.019 0.000 1.100 64 I CA -0.634 60.670 61.300 0.008 0.000 1.043 64 I CB 2.025 40.029 38.000 0.007 0.000 1.239 64 I HN 0.537 nan 8.210 nan 0.000 0.420 65 E N 6.300 126.511 120.200 0.018 0.000 2.092 65 E HA 0.511 4.861 4.350 0.000 0.000 0.271 65 E C -1.102 175.522 176.600 0.040 0.000 0.919 65 E CA -0.520 55.898 56.400 0.030 0.000 0.760 65 E CB 2.055 31.765 29.700 0.016 0.000 1.106 65 E HN 0.407 nan 8.360 nan 0.000 0.408 66 I N 2.381 122.992 120.570 0.068 0.000 2.354 66 I HA 0.107 4.277 4.170 0.000 0.000 0.286 66 I C 0.467 176.656 176.117 0.120 0.000 1.007 66 I CA -0.622 60.718 61.300 0.067 0.000 1.167 66 I CB 1.339 39.365 38.000 0.044 0.000 1.320 66 I HN 0.697 nan 8.210 nan 0.000 0.458 67 C N 5.925 125.281 119.300 0.093 0.000 4.165 67 C HA -0.195 4.265 4.460 0.000 0.000 0.299 67 C C 1.552 176.637 174.990 0.159 0.000 1.445 67 C CA 0.787 59.876 59.018 0.118 0.000 2.029 67 C CB -2.339 25.474 27.740 0.121 0.000 1.288 67 C HN 1.364 nan 8.230 nan 0.000 0.752 68 G N 0.121 108.967 108.800 0.076 0.000 2.136 68 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 68 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 68 G C -0.385 174.415 174.900 -0.166 0.000 0.989 68 G CA 0.660 45.736 45.100 -0.041 0.000 0.682 68 G HN 1.098 nan 8.290 nan 0.000 0.522 69 H N 0.051 119.123 119.070 0.003 0.000 2.539 69 H HA 0.574 5.130 4.556 0.000 0.000 0.332 69 H C 0.251 175.581 175.328 0.003 0.000 1.031 69 H CA -0.589 55.461 56.048 0.004 0.000 1.206 69 H CB 1.197 30.961 29.762 0.005 0.000 1.446 69 H HN 0.209 nan 8.280 nan 0.000 0.496 70 K N 1.838 122.291 120.400 0.088 0.000 2.270 70 K HA 0.672 4.992 4.320 0.000 0.000 0.276 70 K C -0.527 176.110 176.600 0.062 0.000 1.023 70 K CA -0.397 55.924 56.287 0.056 0.000 0.955 70 K CB 0.972 33.488 32.500 0.028 0.000 0.975 70 K HN 0.671 nan 8.250 nan 0.000 0.471 71 A N 3.328 126.175 122.820 0.045 0.000 2.515 71 A HA 0.623 4.943 4.320 0.000 0.000 0.298 71 A C -1.137 176.464 177.584 0.028 0.000 1.059 71 A CA -0.745 51.313 52.037 0.036 0.000 0.698 71 A CB 0.963 19.982 19.000 0.033 0.000 1.289 71 A HN 0.661 nan 8.150 nan 0.000 0.404 72 I N 1.567 122.153 120.570 0.026 0.000 2.406 72 I HA 0.682 4.852 4.170 0.000 0.000 0.290 72 I C 0.592 176.727 176.117 0.029 0.000 0.999 72 I CA -0.035 61.281 61.300 0.027 0.000 1.124 72 I CB 2.125 40.140 38.000 0.026 0.000 1.289 72 I HN 0.971 nan 8.210 nan 0.000 0.441 73 G N 3.360 112.180 108.800 0.034 0.000 2.427 73 G HA2 0.245 4.205 3.960 0.000 0.000 0.306 73 G HA3 0.245 4.205 3.960 0.000 0.000 0.306 73 G C -1.212 173.720 174.900 0.053 0.000 1.280 73 G CA -0.492 44.632 45.100 0.039 0.000 0.837 73 G HN 0.322 nan 8.290 nan 0.000 0.482 74 T N 0.390 114.977 114.554 0.056 0.000 2.870 74 T HA 0.473 4.823 4.350 0.000 0.000 0.300 74 T C -0.192 174.551 174.700 0.071 0.000 0.989 74 T CA 0.155 62.299 62.100 0.073 0.000 1.139 74 T CB 1.179 70.084 68.868 0.061 0.000 0.920 74 T HN 0.534 nan 8.240 nan 0.000 0.537 75 V N 5.199 125.174 119.914 0.102 0.000 2.531 75 V HA 0.413 4.534 4.120 0.000 0.000 0.301 75 V C -0.139 176.037 176.094 0.137 0.000 1.034 75 V CA -0.891 61.462 62.300 0.090 0.000 0.865 75 V CB 1.713 33.566 31.823 0.051 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 5.177 126.455 121.223 0.091 0.000 2.334 76 L HA 0.691 5.031 4.340 0.000 0.000 0.277 76 L C -0.677 176.234 176.870 0.068 0.000 1.075 76 L CA -0.733 54.158 54.840 0.086 0.000 0.804 76 L CB 1.706 43.796 42.059 0.052 0.000 1.174 76 L HN 0.330 nan 8.230 nan 0.000 0.438 77 V N 1.813 121.768 119.914 0.068 0.000 2.531 77 V HA 0.926 5.046 4.120 0.000 0.000 0.301 77 V C 0.284 176.363 176.094 -0.025 0.000 1.034 77 V CA -0.280 62.032 62.300 0.022 0.000 0.865 77 V CB 1.284 33.134 31.823 0.045 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 4.995 113.779 108.800 -0.027 0.000 2.428 78 G HA2 0.506 4.466 3.960 0.000 0.000 0.305 78 G HA3 0.506 4.466 3.960 0.000 0.000 0.305 78 G C -3.190 171.693 174.900 -0.027 0.000 1.260 78 G CA -0.510 44.570 45.100 -0.034 0.000 0.853 78 G HN 0.395 nan 8.290 nan 0.000 0.480 79 P HA 0.230 nan 4.420 nan 0.000 0.212 79 P C 0.129 177.414 177.300 -0.025 0.000 1.816 79 P CA 0.080 63.164 63.100 -0.027 0.000 0.944 79 P CB 0.137 31.818 31.700 -0.031 0.000 1.896 80 T N 2.062 116.604 114.554 -0.020 0.000 2.884 80 T HA 0.223 4.573 4.350 0.000 0.000 0.298 80 T C -1.159 173.530 174.700 -0.018 0.000 0.998 80 T CA -1.758 60.332 62.100 -0.017 0.000 1.124 80 T CB 0.451 69.313 68.868 -0.010 0.000 0.931 80 T HN 0.043 nan 8.240 nan 0.000 0.531 81 P HA 0.076 nan 4.420 nan 0.000 0.222 81 P C 0.155 177.447 177.300 -0.014 0.000 1.147 81 P CA 0.497 63.587 63.100 -0.017 0.000 0.790 81 P CB 0.159 31.849 31.700 -0.017 0.000 0.780 82 V N -0.441 119.466 119.914 -0.012 0.000 2.932 82 V HA 0.367 4.487 4.120 0.000 0.000 0.307 82 V C -1.443 174.645 176.094 -0.009 0.000 1.147 82 V CA -1.140 61.154 62.300 -0.010 0.000 0.951 82 V CB 2.170 33.988 31.823 -0.008 0.000 1.031 82 V HN -0.208 nan 8.190 nan 0.000 0.426 83 N N 5.260 123.955 118.700 -0.009 0.000 2.497 83 N HA 0.415 5.155 4.740 0.000 0.000 0.268 83 N C -0.692 174.815 175.510 -0.005 0.000 1.171 83 N CA 0.363 53.408 53.050 -0.008 0.000 0.948 83 N CB 0.992 39.473 38.487 -0.009 0.000 1.069 83 N HN 0.629 nan 8.380 nan 0.000 0.460 84 I N 3.268 123.836 120.570 -0.003 0.000 2.418 84 I HA 0.267 4.437 4.170 0.000 0.000 0.287 84 I C -0.246 175.872 176.117 0.001 0.000 1.008 84 I CA -0.707 60.593 61.300 -0.001 0.000 1.104 84 I CB 1.500 39.500 38.000 0.000 0.000 1.264 84 I HN 0.176 nan 8.210 nan 0.000 0.438 85 I N 5.822 126.392 120.570 0.000 0.000 2.301 85 I HA 0.336 4.506 4.170 0.000 0.000 0.292 85 I C 0.898 177.016 176.117 0.001 0.000 1.046 85 I CA 0.102 61.403 61.300 0.002 0.000 1.282 85 I CB 0.527 38.528 38.000 0.000 0.000 1.409 85 I HN 0.578 nan 8.210 nan 0.000 0.484 86 G N 5.748 114.551 108.800 0.005 0.000 2.557 86 G HA2 0.383 4.343 3.960 0.000 0.000 0.302 86 G HA3 0.383 4.343 3.960 0.000 0.000 0.302 86 G C 0.823 175.725 174.900 0.004 0.000 1.311 86 G CA -0.547 44.556 45.100 0.005 0.000 1.030 86 G HN 0.575 nan 8.290 nan 0.000 0.509 87 R N 0.100 120.603 120.500 0.004 0.000 2.148 87 R HA -0.109 4.231 4.340 0.000 0.000 0.227 87 R C 2.375 178.678 176.300 0.005 0.000 1.103 87 R CA 1.136 57.237 56.100 0.003 0.000 0.983 87 R CB -0.131 30.172 30.300 0.004 0.000 0.874 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 1.376 120.082 118.700 0.009 0.000 2.258 88 N HA -0.207 4.533 4.740 0.000 0.000 0.187 88 N C 1.411 176.928 175.510 0.012 0.000 1.012 88 N CA 1.528 54.586 53.050 0.013 0.000 0.870 88 N CB -0.174 38.324 38.487 0.018 0.000 0.977 88 N HN 0.315 nan 8.380 nan 0.000 0.434 89 L N -0.463 120.766 121.223 0.009 0.000 2.500 89 L HA 0.232 4.572 4.340 0.000 0.000 0.219 89 L C 2.422 179.291 176.870 -0.002 0.000 1.057 89 L CA -0.048 54.797 54.840 0.008 0.000 0.854 89 L CB -0.115 41.950 42.059 0.011 0.000 1.078 89 L HN -0.028 nan 8.230 nan 0.000 0.480 90 L N 0.376 121.594 121.223 -0.007 0.000 2.083 90 L HA -0.178 4.162 4.340 0.000 0.000 0.209 90 L C 2.800 179.656 176.870 -0.022 0.000 1.083 90 L CA 1.945 56.773 54.840 -0.019 0.000 0.752 90 L CB -0.925 41.124 42.059 -0.016 0.000 0.899 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.527 111.021 114.554 -0.011 0.000 2.833 91 T HA -0.226 4.124 4.350 0.000 0.000 0.269 91 T C 1.733 176.428 174.700 -0.008 0.000 1.054 91 T CA 0.986 63.081 62.100 -0.009 0.000 1.135 91 T CB -0.230 68.637 68.868 -0.001 0.000 0.869 91 T HN 0.394 nan 8.240 nan 0.000 0.466 92 Q N 0.778 120.576 119.800 -0.004 0.000 2.245 92 Q HA 0.184 4.524 4.340 0.000 0.000 0.201 92 Q C 2.266 178.269 176.000 0.005 0.000 0.955 92 Q CA 1.033 56.840 55.803 0.006 0.000 0.870 92 Q CB -0.285 28.462 28.738 0.016 0.000 0.945 92 Q HN 0.843 nan 8.270 nan 0.000 0.461 93 I N -4.185 116.369 120.570 -0.026 0.000 3.875 93 I HA 0.378 4.548 4.170 0.000 0.000 0.329 93 I C 0.783 176.821 176.117 -0.131 0.000 1.295 93 I CA 0.475 61.725 61.300 -0.083 0.000 1.129 93 I CB 0.084 37.993 38.000 -0.151 0.000 1.008 93 I HN 0.123 nan 8.210 nan 0.000 0.413 94 G N 1.425 110.185 108.800 -0.065 0.000 2.160 94 G HA2 -0.297 3.664 3.960 0.000 0.000 0.244 94 G HA3 -0.297 3.664 3.960 0.000 0.000 0.244 94 G C 0.209 175.071 174.900 -0.064 0.000 1.022 94 G CA 0.060 45.129 45.100 -0.052 0.000 0.741 94 G HN 0.571 nan 8.290 nan 0.000 0.508 95 C N 2.210 121.470 119.300 -0.067 0.000 2.576 95 C HA 0.744 5.204 4.460 0.000 0.000 0.401 95 C C 1.262 176.234 174.990 -0.030 0.000 1.314 95 C CA 0.728 59.712 59.018 -0.058 0.000 1.855 95 C CB -0.638 27.067 27.740 -0.058 0.000 2.537 95 C HN 0.992 nan 8.230 nan 0.000 0.578 96 T N 4.812 119.352 114.554 -0.022 0.000 2.924 96 T HA 0.638 4.988 4.350 0.000 0.000 0.291 96 T C -0.682 174.022 174.700 0.007 0.000 1.045 96 T CA -0.806 61.289 62.100 -0.008 0.000 1.015 96 T CB 1.044 69.906 68.868 -0.011 0.000 1.103 96 T HN 0.595 nan 8.240 nan 0.000 0.496 97 L N 1.760 122.998 121.223 0.025 0.000 2.343 97 L HA 0.596 4.936 4.340 0.000 0.000 0.275 97 L C -0.467 176.442 176.870 0.065 0.000 1.056 97 L CA -0.881 53.995 54.840 0.060 0.000 0.804 97 L CB 1.197 43.314 42.059 0.097 0.000 1.203 97 L HN 0.795 nan 8.230 nan 0.000 0.440 98 N N 2.602 121.362 118.700 0.101 0.000 2.425 98 N HA 0.643 5.383 4.740 0.000 0.000 0.289 98 N C -1.259 174.352 175.510 0.168 0.000 1.074 98 N CA -0.557 52.524 53.050 0.052 0.000 0.905 98 N CB 1.887 40.386 38.487 0.019 0.000 1.586 98 N HN 0.432 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574