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 1hxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.751 120.567 119.800 0.027 0.000 2.256 2 Q HA 0.552 4.892 4.340 0.001 0.000 0.254 2 Q C -1.187 174.831 176.000 0.029 0.000 0.916 2 Q CA -0.589 55.230 55.803 0.027 0.000 0.932 2 Q CB 1.332 30.090 28.738 0.034 0.000 1.207 2 Q HN 0.282 nan 8.270 nan 0.000 0.426 3 V N 4.102 124.030 119.914 0.023 0.000 2.409 3 V HA 0.307 4.427 4.120 0.001 0.000 0.291 3 V C 0.402 176.514 176.094 0.031 0.000 1.020 3 V CA -0.684 61.631 62.300 0.025 0.000 0.848 3 V CB 1.198 33.023 31.823 0.003 0.000 0.990 3 V HN 1.001 nan 8.190 nan 0.000 0.430 4 T N 2.545 117.140 114.554 0.069 0.000 2.788 4 T HA 0.578 4.929 4.350 0.001 0.000 0.280 4 T C 0.374 175.067 174.700 -0.010 0.000 0.984 4 T CA -0.500 61.639 62.100 0.066 0.000 0.972 4 T CB 1.043 70.064 68.868 0.255 0.000 1.039 4 T HN 0.374 nan 8.240 nan 0.000 0.530 5 L N -0.286 120.812 121.223 -0.207 0.000 3.066 5 L HA 0.330 4.670 4.340 0.001 0.000 0.265 5 L C 1.000 177.701 176.870 -0.281 0.000 1.232 5 L CA -0.547 54.151 54.840 -0.238 0.000 1.031 5 L CB -0.153 41.742 42.059 -0.273 0.000 1.379 5 L HN 0.759 nan 8.230 nan 0.000 0.563 6 W N 0.069 121.362 121.300 -0.012 0.000 2.425 6 W HA -0.035 4.627 4.660 0.002 0.000 0.277 6 W C 1.309 177.820 176.519 -0.012 0.000 1.231 6 W CA 0.245 57.583 57.345 -0.012 0.000 1.248 6 W CB 0.175 29.630 29.460 -0.008 0.000 1.117 6 W HN 0.124 nan 8.180 nan 0.000 0.568 7 Q N 0.151 120.056 119.800 0.175 0.000 2.351 7 Q HA 0.320 4.661 4.340 0.001 0.000 0.273 7 Q C -0.007 176.013 176.000 0.033 0.000 1.077 7 Q CA -1.032 54.826 55.803 0.091 0.000 0.843 7 Q CB 1.287 30.078 28.738 0.087 0.000 1.367 7 Q HN 0.022 nan 8.270 nan 0.000 0.449 8 R N 2.253 122.761 120.500 0.014 0.000 2.537 8 R HA 0.024 4.365 4.340 0.001 0.000 0.281 8 R C -1.796 174.500 176.300 -0.007 0.000 0.988 8 R CA -0.696 55.400 56.100 -0.007 0.000 1.077 8 R CB -0.243 30.052 30.300 -0.008 0.000 0.932 8 R HN 0.254 nan 8.270 nan 0.000 0.409 9 P HA 0.062 nan 4.420 nan 0.000 0.252 9 P C -0.739 176.550 177.300 -0.019 0.000 1.727 9 P CA 0.226 63.316 63.100 -0.017 0.000 1.134 9 P CB 0.145 31.828 31.700 -0.028 0.000 1.876 10 L N 3.597 124.813 121.223 -0.012 0.000 2.307 10 L HA 0.516 4.856 4.340 0.001 0.000 0.282 10 L C 0.917 177.778 176.870 -0.015 0.000 1.051 10 L CA -0.899 53.933 54.840 -0.014 0.000 0.804 10 L CB 1.660 43.714 42.059 -0.009 0.000 1.197 10 L HN 0.142 nan 8.230 nan 0.000 0.431 11 V N -0.844 119.058 119.914 -0.021 0.000 3.126 11 V HA 0.636 4.757 4.120 0.001 0.000 0.314 11 V C -0.114 175.969 176.094 -0.018 0.000 1.138 11 V CA -0.661 61.626 62.300 -0.022 0.000 1.034 11 V CB 1.934 33.735 31.823 -0.037 0.000 1.075 11 V HN 0.645 nan 8.190 nan 0.000 0.442 12 T N 3.780 118.326 114.554 -0.014 0.000 2.771 12 T HA 0.682 5.033 4.350 0.001 0.000 0.291 12 T C -0.054 174.640 174.700 -0.010 0.000 0.954 12 T CA 0.067 62.161 62.100 -0.010 0.000 1.045 12 T CB 0.450 69.316 68.868 -0.004 0.000 0.917 12 T HN 0.935 nan 8.240 nan 0.000 0.484 13 I N -0.126 120.437 120.570 -0.012 0.000 2.693 13 I HA 0.715 4.886 4.170 0.001 0.000 0.303 13 I C -0.512 175.599 176.117 -0.010 0.000 1.025 13 I CA -1.156 60.138 61.300 -0.010 0.000 1.086 13 I CB 2.005 39.995 38.000 -0.016 0.000 1.268 13 I HN 0.343 nan 8.210 nan 0.000 0.440 14 K N 6.119 126.515 120.400 -0.006 0.000 2.394 14 K HA 0.643 4.964 4.320 0.001 0.000 0.260 14 K C -1.808 174.784 176.600 -0.014 0.000 0.967 14 K CA -0.636 55.645 56.287 -0.009 0.000 0.855 14 K CB 1.743 34.242 32.500 -0.003 0.000 1.101 14 K HN 0.841 nan 8.250 nan 0.000 0.433 15 I N 2.543 123.097 120.570 -0.025 0.000 2.569 15 I HA 0.355 4.526 4.170 0.001 0.000 0.290 15 I C 0.389 176.477 176.117 -0.048 0.000 1.088 15 I CA 0.119 61.397 61.300 -0.037 0.000 1.047 15 I CB 1.784 39.756 38.000 -0.047 0.000 1.237 15 I HN 0.870 nan 8.210 nan 0.000 0.421 16 G N 4.697 113.467 108.800 -0.050 0.000 2.305 16 G HA2 -0.114 3.847 3.960 0.001 0.000 0.287 16 G HA3 -0.114 3.847 3.960 0.001 0.000 0.287 16 G C 1.043 175.922 174.900 -0.036 0.000 1.036 16 G CA 0.549 45.617 45.100 -0.053 0.000 0.887 16 G HN 2.077 nan 8.290 nan 0.000 0.505 17 G N -2.126 106.659 108.800 -0.025 0.000 2.179 17 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 17 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 17 G C 0.254 175.142 174.900 -0.019 0.000 0.977 17 G CA 1.181 46.270 45.100 -0.018 0.000 0.641 17 G HN 1.224 nan 8.290 nan 0.000 0.533 18 Q N -0.359 119.426 119.800 -0.025 0.000 2.274 18 Q HA 0.713 5.053 4.340 0.001 0.000 0.260 18 Q C 0.025 176.012 176.000 -0.022 0.000 0.974 18 Q CA -0.734 55.054 55.803 -0.025 0.000 0.876 18 Q CB 1.864 30.582 28.738 -0.034 0.000 1.297 18 Q HN 0.341 nan 8.270 nan 0.000 0.446 19 L N 2.482 123.695 121.223 -0.018 0.000 2.264 19 L HA 0.500 4.841 4.340 0.001 0.000 0.289 19 L C -0.146 176.714 176.870 -0.018 0.000 1.044 19 L CA -0.289 54.542 54.840 -0.015 0.000 0.807 19 L CB 0.590 42.642 42.059 -0.010 0.000 1.192 19 L HN 0.444 nan 8.230 nan 0.000 0.425 20 K N 2.106 122.495 120.400 -0.019 0.000 2.378 20 K HA 0.554 4.875 4.320 0.001 0.000 0.244 20 K C -1.046 175.543 176.600 -0.017 0.000 1.039 20 K CA -0.920 55.355 56.287 -0.020 0.000 0.863 20 K CB 2.382 34.866 32.500 -0.026 0.000 1.326 20 K HN 0.438 nan 8.250 nan 0.000 0.460 21 E N 0.342 120.532 120.200 -0.017 0.000 2.179 21 E HA 0.587 4.938 4.350 0.001 0.000 0.275 21 E C -1.413 175.176 176.600 -0.019 0.000 0.945 21 E CA -0.713 55.678 56.400 -0.016 0.000 0.792 21 E CB 1.927 31.619 29.700 -0.013 0.000 1.125 21 E HN 0.562 nan 8.360 nan 0.000 0.397 22 A N 2.720 125.528 122.820 -0.020 0.000 2.556 22 A HA 0.541 4.862 4.320 0.001 0.000 0.294 22 A C -1.706 175.863 177.584 -0.024 0.000 1.091 22 A CA -0.723 51.301 52.037 -0.023 0.000 0.704 22 A CB 1.168 20.153 19.000 -0.024 0.000 1.300 22 A HN 0.498 nan 8.150 nan 0.000 0.406 23 L N 1.570 122.778 121.223 -0.025 0.000 2.265 23 L HA 0.500 4.841 4.340 0.001 0.000 0.288 23 L C -0.630 176.223 176.870 -0.030 0.000 1.058 23 L CA -0.199 54.625 54.840 -0.026 0.000 0.809 23 L CB 0.556 42.599 42.059 -0.026 0.000 1.179 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.051 126.255 121.223 -0.032 0.000 2.407 24 L HA 0.218 4.559 4.340 0.001 0.000 0.282 24 L C -0.290 176.559 176.870 -0.034 0.000 1.110 24 L CA 0.004 54.824 54.840 -0.035 0.000 0.863 24 L CB 0.054 42.090 42.059 -0.039 0.000 1.207 24 L HN 0.578 nan 8.230 nan 0.000 0.454 25 D N 2.123 122.504 120.400 -0.032 0.000 2.477 25 D HA 0.093 4.734 4.640 0.001 0.000 0.239 25 D C 1.366 177.648 176.300 -0.030 0.000 1.102 25 D CA -0.352 53.628 54.000 -0.033 0.000 0.901 25 D CB 1.279 42.060 40.800 -0.033 0.000 1.026 25 D HN 0.591 nan 8.370 nan 0.000 0.515 26 T N -0.296 114.239 114.554 -0.032 0.000 2.897 26 T HA -0.070 4.281 4.350 0.001 0.000 0.271 26 T C 1.600 176.284 174.700 -0.027 0.000 1.084 26 T CA 0.832 62.917 62.100 -0.026 0.000 1.123 26 T CB 0.016 68.868 68.868 -0.027 0.000 0.865 26 T HN 0.306 nan 8.240 nan 0.000 0.496 27 G N 0.379 109.158 108.800 -0.034 0.000 3.284 27 G HA2 0.567 4.527 3.960 0.001 0.000 0.236 27 G HA3 0.567 4.527 3.960 0.001 0.000 0.236 27 G C 0.223 175.103 174.900 -0.034 0.000 1.158 27 G CA -0.031 45.048 45.100 -0.035 0.000 0.774 27 G HN 0.816 nan 8.290 nan 0.000 0.545 28 A N 0.182 122.984 122.820 -0.030 0.000 2.303 28 A HA 0.571 4.892 4.320 0.001 0.000 0.320 28 A C 0.508 178.080 177.584 -0.020 0.000 1.192 28 A CA -0.523 51.497 52.037 -0.029 0.000 0.821 28 A CB 1.145 20.128 19.000 -0.028 0.000 1.188 28 A HN 0.027 nan 8.150 nan 0.000 0.492 29 D N 0.796 121.185 120.400 -0.018 0.000 2.149 29 D HA -0.027 4.614 4.640 0.001 0.000 0.201 29 D C -0.047 176.251 176.300 -0.003 0.000 0.972 29 D CA 1.482 55.477 54.000 -0.009 0.000 0.835 29 D CB 0.235 41.031 40.800 -0.007 0.000 0.966 29 D HN 0.619 nan 8.370 nan 0.000 0.476 30 D N -0.375 120.023 120.400 -0.004 0.000 2.340 30 D HA 0.255 4.896 4.640 0.001 0.000 0.243 30 D C -0.304 175.996 176.300 -0.000 0.000 0.988 30 D CA -0.288 53.714 54.000 0.004 0.000 0.959 30 D CB 1.442 42.248 40.800 0.009 0.000 1.226 30 D HN -0.272 nan 8.370 nan 0.000 0.509 31 T N 0.653 115.211 114.554 0.007 0.000 2.733 31 T HA 0.415 4.765 4.350 0.001 0.000 0.294 31 T C -0.151 174.552 174.700 0.006 0.000 0.956 31 T CA -0.483 61.619 62.100 0.003 0.000 0.987 31 T CB 0.662 69.534 68.868 0.007 0.000 0.920 31 T HN 0.034 nan 8.240 nan 0.000 0.470 32 V N 5.850 125.762 119.914 -0.004 0.000 2.487 32 V HA 0.541 4.662 4.120 0.001 0.000 0.298 32 V C -0.312 175.774 176.094 -0.014 0.000 1.028 32 V CA -0.881 61.416 62.300 -0.004 0.000 0.860 32 V CB 1.458 33.275 31.823 -0.010 0.000 0.991 32 V HN 0.722 nan 8.190 nan 0.000 0.427 33 L N 3.934 125.147 121.223 -0.017 0.000 2.342 33 L HA 0.603 4.943 4.340 0.001 0.000 0.271 33 L C 0.585 177.434 176.870 -0.034 0.000 1.008 33 L CA -0.732 54.090 54.840 -0.030 0.000 0.818 33 L CB 2.085 44.119 42.059 -0.043 0.000 1.296 33 L HN 0.810 nan 8.230 nan 0.000 0.427 34 E N 0.742 120.921 120.200 -0.036 0.000 2.410 34 E HA 0.011 4.362 4.350 0.001 0.000 0.255 34 E C -0.492 176.079 176.600 -0.049 0.000 1.194 34 E CA -0.702 55.676 56.400 -0.037 0.000 0.955 34 E CB 0.666 30.347 29.700 -0.032 0.000 0.988 34 E HN 0.404 nan 8.360 nan 0.000 0.461 35 E N 1.086 121.257 120.200 -0.049 0.000 2.493 35 E HA 0.032 4.383 4.350 0.001 0.000 0.255 35 E C -0.503 176.058 176.600 -0.065 0.000 0.999 35 E CA 0.672 57.035 56.400 -0.061 0.000 0.934 35 E CB 0.015 29.683 29.700 -0.055 0.000 0.940 35 E HN 0.502 nan 8.360 nan 0.000 0.473 36 M N 1.193 120.742 119.600 -0.085 0.000 2.644 36 M HA 0.465 4.946 4.480 0.001 0.000 0.273 36 M C -0.876 175.359 176.300 -0.109 0.000 1.253 36 M CA -1.018 54.229 55.300 -0.088 0.000 0.852 36 M CB 1.849 34.393 32.600 -0.093 0.000 1.708 36 M HN 0.225 nan 8.290 nan 0.000 0.471 37 S N 1.868 117.514 115.700 -0.089 0.000 2.439 37 S HA 0.728 5.198 4.470 0.001 0.000 0.282 37 S C -0.759 173.768 174.600 -0.121 0.000 1.170 37 S CA -0.632 57.518 58.200 -0.083 0.000 1.054 37 S CB 0.146 63.320 63.200 -0.044 0.000 0.956 37 S HN 0.678 nan 8.310 nan 0.000 0.490 38 L N 4.002 125.122 121.223 -0.171 0.000 2.381 38 L HA 0.616 4.957 4.340 0.001 0.000 0.268 38 L C -2.142 174.685 176.870 -0.072 0.000 0.997 38 L CA -2.162 52.528 54.840 -0.251 0.000 0.818 38 L CB 2.407 44.058 42.059 -0.681 0.000 1.310 38 L HN 0.572 nan 8.230 nan 0.000 0.416 39 P HA 0.532 nan 4.420 nan 0.000 0.285 39 P C -0.104 177.346 177.300 0.249 0.000 1.259 39 P CA 0.161 63.328 63.100 0.111 0.000 0.794 39 P CB 1.789 33.525 31.700 0.061 0.000 0.940 40 G N 1.570 110.539 108.800 0.282 0.000 2.384 40 G HA2 -0.087 3.874 3.960 0.001 0.000 0.204 40 G HA3 -0.087 3.874 3.960 0.001 0.000 0.204 40 G C -0.937 174.144 174.900 0.301 0.000 1.237 40 G CA -0.885 44.375 45.100 0.267 0.000 1.060 40 G HN 0.694 nan 8.290 nan 0.000 0.514 41 R N 0.472 121.062 120.500 0.151 0.000 2.459 41 R HA 0.594 4.934 4.340 0.001 0.000 0.281 41 R C -0.212 175.995 176.300 -0.156 0.000 1.050 41 R CA -0.127 55.952 56.100 -0.036 0.000 1.055 41 R CB 0.569 30.812 30.300 -0.094 0.000 1.045 41 R HN 0.867 nan 8.270 nan 0.000 0.495 42 W N 1.519 122.575 121.300 -0.407 0.000 3.217 42 W HA 0.479 5.131 4.660 -0.013 0.000 0.323 42 W C -1.282 175.065 176.519 -0.286 0.000 1.216 42 W CA -0.913 56.080 57.345 -0.587 0.000 1.194 42 W CB 0.629 29.469 29.460 -1.033 0.000 1.397 42 W HN 0.276 nan 8.180 nan 0.000 0.537 43 K N 2.212 122.609 120.400 -0.005 0.000 2.156 43 K HA 0.512 4.832 4.320 0.001 0.000 0.254 43 K C -2.532 174.177 176.600 0.182 0.000 0.950 43 K CA -1.694 54.581 56.287 -0.019 0.000 0.849 43 K CB 2.093 34.575 32.500 -0.030 0.000 1.100 43 K HN -0.049 nan 8.250 nan 0.000 0.434 44 P HA 0.172 nan 4.420 nan 0.000 0.279 44 P C -1.324 176.044 177.300 0.112 0.000 1.239 44 P CA -0.331 62.886 63.100 0.193 0.000 0.789 44 P CB 0.798 32.594 31.700 0.160 0.000 0.933 45 K N 2.528 122.996 120.400 0.113 0.000 2.527 45 K HA 0.541 4.862 4.320 0.001 0.000 0.260 45 K C -1.291 175.367 176.600 0.098 0.000 0.937 45 K CA -0.641 55.700 56.287 0.090 0.000 0.826 45 K CB 1.411 33.961 32.500 0.084 0.000 1.359 45 K HN 0.332 nan 8.250 nan 0.000 0.434 46 M N 5.363 125.029 119.600 0.110 0.000 2.268 46 M HA 0.427 4.907 4.480 0.001 0.000 0.344 46 M C -0.294 176.124 176.300 0.196 0.000 1.106 46 M CA -0.801 54.597 55.300 0.162 0.000 1.010 46 M CB 1.019 33.726 32.600 0.178 0.000 1.649 46 M HN 0.602 nan 8.290 nan 0.000 0.443 47 I N -0.553 120.117 120.570 0.166 0.000 2.892 47 I HA 1.012 5.183 4.170 0.001 0.000 0.306 47 I C -0.146 175.892 176.117 -0.131 0.000 1.078 47 I CA -0.860 60.475 61.300 0.059 0.000 1.032 47 I CB 2.314 40.314 38.000 -0.000 0.000 1.229 47 I HN 0.624 nan 8.210 nan 0.000 0.435 48 G N 1.232 109.771 108.800 -0.436 0.000 2.473 48 G HA2 0.779 4.740 3.960 0.001 0.000 0.321 48 G HA3 0.779 4.740 3.960 0.001 0.000 0.321 48 G C -0.744 173.892 174.900 -0.441 0.000 1.200 48 G CA -0.502 44.072 45.100 -0.877 0.000 0.963 48 G HN 1.092 nan 8.290 nan 0.000 0.483 49 G N -0.726 107.850 108.800 -0.373 0.000 3.107 49 G HA2 0.463 4.424 3.960 0.001 0.000 0.233 49 G HA3 0.463 4.424 3.960 0.001 0.000 0.233 49 G C 0.911 175.712 174.900 -0.164 0.000 1.168 49 G CA 0.090 45.067 45.100 -0.205 0.000 0.801 49 G HN 0.939 nan 8.290 nan 0.000 0.605 50 I N -1.224 119.286 120.570 -0.101 0.000 2.286 50 I HA 0.253 4.424 4.170 0.001 0.000 0.245 50 I C 2.107 178.193 176.117 -0.052 0.000 1.104 50 I CA 1.685 62.943 61.300 -0.070 0.000 1.397 50 I CB -0.393 37.578 38.000 -0.049 0.000 1.072 50 I HN 0.394 nan 8.210 nan 0.000 0.417 51 G N -0.039 108.735 108.800 -0.044 0.000 3.262 51 G HA2 0.542 4.503 3.960 0.001 0.000 0.228 51 G HA3 0.542 4.503 3.960 0.001 0.000 0.228 51 G C 0.601 175.505 174.900 0.007 0.000 1.197 51 G CA 0.292 45.384 45.100 -0.014 0.000 0.819 51 G HN 0.948 nan 8.290 nan 0.000 0.531 52 G N -0.689 108.099 108.800 -0.020 0.000 2.306 52 G HA2 0.103 4.064 3.960 0.001 0.000 0.262 52 G HA3 0.103 4.064 3.960 0.001 0.000 0.262 52 G C -1.127 173.728 174.900 -0.075 0.000 1.263 52 G CA -1.125 44.017 45.100 0.071 0.000 1.088 52 G HN 0.188 nan 8.290 nan 0.000 0.489 53 F N 0.974 120.926 119.950 0.002 0.000 2.469 53 F HA 0.770 5.304 4.527 0.013 0.000 0.332 53 F C 1.016 176.818 175.800 0.004 0.000 1.103 53 F CA -0.564 57.438 58.000 0.004 0.000 0.979 53 F CB 1.783 40.786 39.000 0.006 0.000 1.137 53 F HN 0.623 nan 8.300 nan 0.000 0.463 54 I N -0.199 120.456 120.570 0.142 0.000 2.693 54 I HA 0.677 4.848 4.170 0.001 0.000 0.303 54 I C -1.002 175.180 176.117 0.107 0.000 1.025 54 I CA -1.316 60.044 61.300 0.100 0.000 1.086 54 I CB 2.021 40.044 38.000 0.039 0.000 1.268 54 I HN 0.320 nan 8.210 nan 0.000 0.440 55 K N 4.120 124.568 120.400 0.080 0.000 2.227 55 K HA 0.590 4.911 4.320 0.001 0.000 0.280 55 K C -0.806 175.822 176.600 0.047 0.000 1.041 55 K CA -0.438 55.893 56.287 0.073 0.000 0.905 55 K CB 1.165 33.703 32.500 0.064 0.000 1.068 55 K HN 0.635 nan 8.250 nan 0.000 0.470 56 V N 1.006 120.953 119.914 0.055 0.000 3.001 56 V HA 0.656 4.777 4.120 0.001 0.000 0.314 56 V C -0.676 175.445 176.094 0.045 0.000 1.099 56 V CA -1.170 61.150 62.300 0.033 0.000 0.989 56 V CB 1.917 33.766 31.823 0.043 0.000 1.040 56 V HN 0.673 nan 8.190 nan 0.000 0.434 57 R N 1.955 122.454 120.500 -0.002 0.000 2.229 57 R HA 0.422 4.763 4.340 0.001 0.000 0.328 57 R C -0.444 175.926 176.300 0.117 0.000 1.009 57 R CA -0.385 55.721 56.100 0.011 0.000 0.864 57 R CB 1.522 31.599 30.300 -0.372 0.000 1.085 57 R HN 0.891 nan 8.270 nan 0.000 0.453 58 Q N 3.475 123.354 119.800 0.132 0.000 2.294 58 Q HA 0.143 4.483 4.340 0.001 0.000 0.257 58 Q C -1.362 174.677 176.000 0.065 0.000 0.955 58 Q CA -0.211 55.666 55.803 0.123 0.000 0.936 58 Q CB 0.616 29.410 28.738 0.093 0.000 1.188 58 Q HN 0.493 nan 8.270 nan 0.000 0.420 59 Y N 2.604 122.969 120.300 0.108 0.000 2.352 59 Y HA 0.321 4.872 4.550 0.002 0.000 0.339 59 Y C -0.315 175.627 175.900 0.069 0.000 0.992 59 Y CA -0.747 57.416 58.100 0.105 0.000 1.100 59 Y CB 1.637 40.147 38.460 0.083 0.000 1.192 59 Y HN 0.638 nan 8.280 nan 0.000 0.458 60 D N 1.190 121.710 120.400 0.200 0.000 2.384 60 D HA 0.246 4.887 4.640 0.001 0.000 0.250 60 D C -0.153 176.218 176.300 0.119 0.000 1.029 60 D CA -0.537 53.538 54.000 0.126 0.000 0.990 60 D CB 1.224 42.071 40.800 0.078 0.000 1.175 60 D HN 0.454 nan 8.370 nan 0.000 0.532 61 Q N -0.660 119.189 119.800 0.081 0.000 2.436 61 Q HA -0.164 4.177 4.340 0.001 0.000 0.264 61 Q C -0.511 175.528 176.000 0.065 0.000 1.093 61 Q CA 0.535 56.377 55.803 0.065 0.000 0.994 61 Q CB -0.946 27.827 28.738 0.058 0.000 1.434 61 Q HN 0.361 nan 8.270 nan 0.000 0.520 62 I N 0.965 121.577 120.570 0.070 0.000 2.471 62 I HA 0.083 4.254 4.170 0.001 0.000 0.286 62 I C 0.644 176.776 176.117 0.025 0.000 1.079 62 I CA -0.628 60.698 61.300 0.044 0.000 1.398 62 I CB 0.220 38.240 38.000 0.034 0.000 1.403 62 I HN 0.198 nan 8.210 nan 0.000 0.530 63 L N 8.811 130.044 121.223 0.016 0.000 2.360 63 L HA 0.424 4.764 4.340 0.001 0.000 0.276 63 L C -0.398 176.475 176.870 0.004 0.000 1.121 63 L CA 0.451 55.299 54.840 0.013 0.000 0.845 63 L CB 0.437 42.502 42.059 0.011 0.000 1.143 63 L HN 0.548 nan 8.230 nan 0.000 0.452 64 I N 4.221 124.797 120.570 0.009 0.000 2.534 64 I HA 0.370 4.541 4.170 0.001 0.000 0.288 64 I C -0.966 175.161 176.117 0.016 0.000 1.077 64 I CA -0.402 60.901 61.300 0.005 0.000 1.051 64 I CB 1.561 39.561 38.000 0.000 0.000 1.234 64 I HN 0.677 nan 8.210 nan 0.000 0.425 65 E N 8.238 128.446 120.200 0.014 0.000 2.035 65 E HA 0.399 4.750 4.350 0.001 0.000 0.271 65 E C -1.008 175.607 176.600 0.025 0.000 0.953 65 E CA -0.328 56.090 56.400 0.029 0.000 0.777 65 E CB 1.259 30.975 29.700 0.026 0.000 1.104 65 E HN 0.479 nan 8.360 nan 0.000 0.408 66 I N 2.196 122.785 120.570 0.032 0.000 2.307 66 I HA 0.102 4.273 4.170 0.001 0.000 0.289 66 I C 0.295 176.406 176.117 -0.011 0.000 1.021 66 I CA -0.776 60.521 61.300 -0.005 0.000 1.224 66 I CB 1.181 39.161 38.000 -0.034 0.000 1.376 66 I HN 0.674 nan 8.210 nan 0.000 0.470 67 C N 6.217 125.513 119.300 -0.007 0.000 3.744 67 C HA -0.189 4.272 4.460 0.001 0.000 0.290 67 C C 1.710 176.788 174.990 0.146 0.000 1.385 67 C CA 0.903 59.930 59.018 0.014 0.000 2.099 67 C CB -2.377 25.323 27.740 -0.067 0.000 1.359 67 C HN 1.296 nan 8.230 nan 0.000 0.629 68 G N 0.082 108.962 108.800 0.134 0.000 2.189 68 G HA2 -0.263 3.698 3.960 0.001 0.000 0.267 68 G HA3 -0.263 3.698 3.960 0.001 0.000 0.267 68 G C -0.250 174.761 174.900 0.185 0.000 0.975 68 G CA 0.860 46.047 45.100 0.144 0.000 0.644 68 G HN 0.968 nan 8.290 nan 0.000 0.537 69 H N 0.775 119.846 119.070 0.001 0.000 2.517 69 H HA 0.594 5.151 4.556 0.002 0.000 0.317 69 H C 0.487 175.816 175.328 0.001 0.000 1.080 69 H CA -0.417 55.632 56.048 0.002 0.000 1.301 69 H CB 0.946 30.709 29.762 0.003 0.000 1.425 69 H HN 0.301 nan 8.280 nan 0.000 0.471 70 K N 1.767 122.222 120.400 0.091 0.000 2.174 70 K HA 0.728 5.049 4.320 0.001 0.000 0.275 70 K C -0.468 176.165 176.600 0.055 0.000 1.015 70 K CA -0.633 55.688 56.287 0.056 0.000 0.933 70 K CB 1.345 33.862 32.500 0.029 0.000 1.025 70 K HN 0.691 nan 8.250 nan 0.000 0.463 71 A N 3.102 125.948 122.820 0.043 0.000 2.549 71 A HA 0.577 4.898 4.320 0.001 0.000 0.297 71 A C -1.312 176.288 177.584 0.028 0.000 1.061 71 A CA -0.788 51.271 52.037 0.037 0.000 0.690 71 A CB 1.074 20.098 19.000 0.039 0.000 1.287 71 A HN 0.513 nan 8.150 nan 0.000 0.402 72 I N 1.501 122.087 120.570 0.027 0.000 2.404 72 I HA 0.752 4.923 4.170 0.001 0.000 0.293 72 I C 0.646 176.781 176.117 0.030 0.000 0.992 72 I CA 0.187 61.503 61.300 0.027 0.000 1.149 72 I CB 1.033 39.049 38.000 0.027 0.000 1.315 72 I HN 1.006 nan 8.210 nan 0.000 0.446 73 G N 3.940 112.760 108.800 0.035 0.000 2.488 73 G HA2 0.339 4.300 3.960 0.001 0.000 0.301 73 G HA3 0.339 4.300 3.960 0.001 0.000 0.301 73 G C -1.259 173.672 174.900 0.052 0.000 1.339 73 G CA -0.497 44.626 45.100 0.038 0.000 0.803 73 G HN 0.364 nan 8.290 nan 0.000 0.482 74 T N 0.284 114.870 114.554 0.054 0.000 2.851 74 T HA 0.492 4.843 4.350 0.001 0.000 0.298 74 T C -0.111 174.632 174.700 0.071 0.000 0.977 74 T CA 0.038 62.182 62.100 0.073 0.000 1.126 74 T CB 1.311 70.218 68.868 0.066 0.000 0.916 74 T HN 0.509 nan 8.240 nan 0.000 0.529 75 V N 4.840 124.814 119.914 0.101 0.000 2.656 75 V HA 0.450 4.571 4.120 0.001 0.000 0.307 75 V C -0.336 175.835 176.094 0.129 0.000 1.051 75 V CA -0.906 61.442 62.300 0.080 0.000 0.893 75 V CB 1.825 33.673 31.823 0.042 0.000 0.999 75 V HN 0.711 nan 8.190 nan 0.000 0.426 76 L N 5.152 126.428 121.223 0.088 0.000 2.287 76 L HA 0.634 4.975 4.340 0.001 0.000 0.287 76 L C -0.555 176.357 176.870 0.069 0.000 1.022 76 L CA -0.724 54.176 54.840 0.099 0.000 0.814 76 L CB 1.717 43.813 42.059 0.061 0.000 1.217 76 L HN 0.312 nan 8.230 nan 0.000 0.420 77 V N 2.375 122.341 119.914 0.087 0.000 2.483 77 V HA 0.925 5.046 4.120 0.001 0.000 0.295 77 V C 0.494 176.579 176.094 -0.015 0.000 1.035 77 V CA -0.131 62.176 62.300 0.012 0.000 0.896 77 V CB 1.484 33.300 31.823 -0.011 0.000 0.986 77 V HN 0.996 nan 8.190 nan 0.000 0.447 78 G N 4.562 113.344 108.800 -0.029 0.000 2.428 78 G HA2 0.427 4.388 3.960 0.001 0.000 0.304 78 G HA3 0.427 4.388 3.960 0.001 0.000 0.304 78 G C -3.026 171.858 174.900 -0.027 0.000 1.303 78 G CA -0.462 44.620 45.100 -0.030 0.000 0.825 78 G HN 0.420 nan 8.290 nan 0.000 0.484 79 P HA 0.171 nan 4.420 nan 0.000 0.228 79 P C 0.276 177.567 177.300 -0.014 0.000 1.748 79 P CA 0.342 63.432 63.100 -0.016 0.000 0.909 79 P CB -0.189 31.505 31.700 -0.010 0.000 1.882 80 T N 0.872 115.415 114.554 -0.018 0.000 2.909 80 T HA 0.316 4.667 4.350 0.001 0.000 0.289 80 T C -1.387 173.301 174.700 -0.020 0.000 1.005 80 T CA -1.718 60.370 62.100 -0.020 0.000 1.084 80 T CB 0.749 69.604 68.868 -0.022 0.000 0.975 80 T HN -0.049 nan 8.240 nan 0.000 0.509 81 P HA 0.115 nan 4.420 nan 0.000 0.217 81 P C -0.068 177.221 177.300 -0.019 0.000 1.151 81 P CA 0.331 63.420 63.100 -0.018 0.000 0.828 81 P CB 0.193 31.882 31.700 -0.017 0.000 0.788 82 V N -0.698 119.204 119.914 -0.021 0.000 2.925 82 V HA 0.406 4.527 4.120 0.001 0.000 0.311 82 V C -1.252 174.828 176.094 -0.023 0.000 1.104 82 V CA -1.190 61.097 62.300 -0.021 0.000 0.954 82 V CB 1.978 33.789 31.823 -0.021 0.000 1.022 82 V HN -0.193 nan 8.190 nan 0.000 0.427 83 N N 4.100 122.785 118.700 -0.024 0.000 2.447 83 N HA 0.297 5.038 4.740 0.001 0.000 0.263 83 N C -0.746 174.749 175.510 -0.024 0.000 1.226 83 N CA 0.404 53.439 53.050 -0.025 0.000 0.906 83 N CB 0.890 39.362 38.487 -0.025 0.000 1.060 83 N HN 0.593 nan 8.380 nan 0.000 0.468 84 I N 3.562 124.118 120.570 -0.023 0.000 2.436 84 I HA 0.292 4.463 4.170 0.001 0.000 0.289 84 I C -0.589 175.515 176.117 -0.021 0.000 1.010 84 I CA -0.538 60.748 61.300 -0.024 0.000 1.098 84 I CB 1.404 39.389 38.000 -0.025 0.000 1.266 84 I HN 0.290 nan 8.210 nan 0.000 0.434 85 I N 6.557 127.113 120.570 -0.022 0.000 2.307 85 I HA 0.454 4.624 4.170 0.001 0.000 0.289 85 I C 0.782 176.887 176.117 -0.019 0.000 1.021 85 I CA -0.131 61.157 61.300 -0.020 0.000 1.224 85 I CB 0.423 38.409 38.000 -0.024 0.000 1.376 85 I HN 0.608 nan 8.210 nan 0.000 0.470 86 G N 5.704 114.496 108.800 -0.013 0.000 2.642 86 G HA2 0.424 4.385 3.960 0.001 0.000 0.291 86 G HA3 0.424 4.385 3.960 0.001 0.000 0.291 86 G C 0.752 175.646 174.900 -0.008 0.000 1.345 86 G CA -0.558 44.535 45.100 -0.013 0.000 1.043 86 G HN 0.559 nan 8.290 nan 0.000 0.528 87 R N 0.136 120.632 120.500 -0.007 0.000 2.237 87 R HA -0.092 4.249 4.340 0.001 0.000 0.219 87 R C 2.129 178.431 176.300 0.003 0.000 1.080 87 R CA 1.089 57.188 56.100 -0.002 0.000 0.995 87 R CB -0.036 30.263 30.300 -0.001 0.000 0.875 87 R HN 0.645 nan 8.270 nan 0.000 0.462 88 N N 1.043 119.747 118.700 0.006 0.000 2.381 88 N HA -0.158 4.582 4.740 0.001 0.000 0.182 88 N C 1.424 176.942 175.510 0.013 0.000 1.025 88 N CA 1.270 54.327 53.050 0.012 0.000 0.888 88 N CB -0.130 38.366 38.487 0.016 0.000 0.965 88 N HN 0.295 nan 8.380 nan 0.000 0.438 89 L N -0.312 120.916 121.223 0.008 0.000 2.425 89 L HA 0.230 4.570 4.340 0.001 0.000 0.215 89 L C 2.336 179.209 176.870 0.005 0.000 1.065 89 L CA 0.034 54.880 54.840 0.009 0.000 0.842 89 L CB -0.178 41.884 42.059 0.005 0.000 1.033 89 L HN -0.027 nan 8.230 nan 0.000 0.474 90 L N 0.298 121.519 121.223 -0.003 0.000 2.079 90 L HA -0.197 4.144 4.340 0.001 0.000 0.210 90 L C 2.852 179.723 176.870 0.003 0.000 1.081 90 L CA 2.001 56.836 54.840 -0.009 0.000 0.752 90 L CB -1.088 40.964 42.059 -0.012 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.264 111.295 114.554 0.008 0.000 2.788 91 T HA -0.264 4.087 4.350 0.001 0.000 0.268 91 T C 1.798 176.512 174.700 0.022 0.000 1.044 91 T CA 1.269 63.377 62.100 0.015 0.000 1.139 91 T CB -0.290 68.587 68.868 0.014 0.000 0.867 91 T HN 0.368 nan 8.240 nan 0.000 0.454 92 Q N 0.846 120.660 119.800 0.024 0.000 2.119 92 Q HA 0.110 4.451 4.340 0.001 0.000 0.201 92 Q C 2.313 178.345 176.000 0.054 0.000 0.972 92 Q CA 1.345 57.169 55.803 0.034 0.000 0.847 92 Q CB -0.382 28.375 28.738 0.032 0.000 0.903 92 Q HN 0.869 nan 8.270 nan 0.000 0.433 93 I N -3.398 117.205 120.570 0.056 0.000 3.680 93 I HA 0.267 4.438 4.170 0.001 0.000 0.306 93 I C 0.761 176.944 176.117 0.110 0.000 1.260 93 I CA 0.605 61.971 61.300 0.110 0.000 1.201 93 I CB -0.509 37.497 38.000 0.010 0.000 1.009 93 I HN 0.170 nan 8.210 nan 0.000 0.467 94 G N 1.276 110.114 108.800 0.064 0.000 2.198 94 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 94 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 94 G C 0.198 175.118 174.900 0.033 0.000 1.042 94 G CA 0.059 45.191 45.100 0.053 0.000 0.791 94 G HN 0.583 nan 8.290 nan 0.000 0.502 95 C N 2.193 121.501 119.300 0.014 0.000 2.566 95 C HA 0.717 5.177 4.460 0.001 0.000 0.393 95 C C 1.257 176.252 174.990 0.009 0.000 1.309 95 C CA 0.653 59.672 59.018 0.000 0.000 1.801 95 C CB -0.860 26.870 27.740 -0.017 0.000 2.493 95 C HN 0.949 nan 8.230 nan 0.000 0.575 96 T N 4.775 119.337 114.554 0.013 0.000 2.908 96 T HA 0.609 4.960 4.350 0.001 0.000 0.290 96 T C -0.661 174.056 174.700 0.029 0.000 1.034 96 T CA -0.802 61.310 62.100 0.021 0.000 1.010 96 T CB 1.069 69.950 68.868 0.022 0.000 1.068 96 T HN 0.569 nan 8.240 nan 0.000 0.481 97 L N 2.324 123.575 121.223 0.047 0.000 2.334 97 L HA 0.527 4.867 4.340 0.001 0.000 0.277 97 L C 0.240 177.180 176.870 0.117 0.000 1.075 97 L CA -0.740 54.146 54.840 0.078 0.000 0.804 97 L CB 0.870 42.991 42.059 0.103 0.000 1.174 97 L HN 0.715 nan 8.230 nan 0.000 0.438 98 N N 3.508 122.295 118.700 0.146 0.000 2.260 98 N HA 0.640 5.381 4.740 0.001 0.000 0.293 98 N C -1.300 174.369 175.510 0.265 0.000 1.058 98 N CA -0.325 52.810 53.050 0.142 0.000 0.824 98 N CB 2.874 41.400 38.487 0.065 0.000 1.551 98 N HN 0.403 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574