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 2zhx_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.486 175.510 -0.040 0.000 1.280 3 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 3 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 4 L N 1.982 123.161 121.223 -0.073 0.000 2.056 4 L HA -0.082 4.258 4.340 0.000 0.000 0.207 4 L C 2.096 178.908 176.870 -0.096 0.000 1.078 4 L CA 2.129 56.901 54.840 -0.112 0.000 0.749 4 L CB -0.278 41.643 42.059 -0.230 0.000 0.901 4 L HN 0.803 nan 8.230 nan 0.000 0.433 5 S N -1.070 114.583 115.700 -0.078 0.000 2.462 5 S HA -0.233 4.237 4.470 0.000 0.000 0.243 5 S C 1.460 176.039 174.600 -0.035 0.000 1.003 5 S CA 1.350 59.520 58.200 -0.050 0.000 0.970 5 S CB -0.742 62.440 63.200 -0.030 0.000 0.762 5 S HN 0.519 nan 8.310 nan 0.000 0.510 6 D N 2.274 122.654 120.400 -0.033 0.000 2.104 6 D HA -0.098 4.542 4.640 0.000 0.000 0.194 6 D C 1.898 178.185 176.300 -0.022 0.000 0.994 6 D CA 1.530 55.516 54.000 -0.023 0.000 0.830 6 D CB -0.555 40.234 40.800 -0.017 0.000 0.959 6 D HN 0.719 nan 8.370 nan 0.000 0.452 7 I N -0.895 119.659 120.570 -0.027 0.000 2.567 7 I HA -0.182 3.988 4.170 0.000 0.000 0.257 7 I C 1.966 178.071 176.117 -0.021 0.000 1.184 7 I CA 0.999 62.285 61.300 -0.022 0.000 1.451 7 I CB -0.041 37.945 38.000 -0.023 0.000 1.089 7 I HN -0.081 nan 8.210 nan 0.000 0.441 8 I N 1.169 121.724 120.570 -0.025 0.000 2.193 8 I HA -0.229 3.942 4.170 0.000 0.000 0.240 8 I C 2.593 178.702 176.117 -0.015 0.000 1.084 8 I CA 1.661 62.951 61.300 -0.017 0.000 1.365 8 I CB -0.457 37.534 38.000 -0.015 0.000 1.064 8 I HN 0.364 nan 8.210 nan 0.000 0.410 9 E N 1.381 121.572 120.200 -0.016 0.000 2.219 9 E HA -0.305 4.045 4.350 0.000 0.000 0.198 9 E C 2.120 178.712 176.600 -0.013 0.000 0.998 9 E CA 1.446 57.837 56.400 -0.015 0.000 0.818 9 E CB 0.087 29.778 29.700 -0.015 0.000 0.741 9 E HN 0.313 nan 8.360 nan 0.000 0.477 10 K N 0.404 120.797 120.400 -0.013 0.000 1.980 10 K HA -0.171 4.149 4.320 0.000 0.000 0.208 10 K C 1.988 178.581 176.600 -0.011 0.000 1.043 10 K CA 1.551 57.831 56.287 -0.011 0.000 0.938 10 K CB -0.032 32.462 32.500 -0.010 0.000 0.724 10 K HN -0.070 nan 8.250 nan 0.000 0.438 11 E N -0.538 119.655 120.200 -0.012 0.000 2.409 11 E HA -0.090 4.260 4.350 0.000 0.000 0.198 11 E C 0.904 177.497 176.600 -0.012 0.000 1.024 11 E CA 1.415 57.808 56.400 -0.012 0.000 0.861 11 E CB 0.320 30.013 29.700 -0.012 0.000 0.788 11 E HN 0.568 nan 8.360 nan 0.000 0.521 12 T N -6.225 108.322 114.554 -0.012 0.000 3.046 12 T HA 0.235 4.585 4.350 0.000 0.000 0.270 12 T C 1.220 175.911 174.700 -0.015 0.000 0.920 12 T CA 0.089 62.181 62.100 -0.013 0.000 0.874 12 T CB 0.464 69.325 68.868 -0.012 0.000 1.214 12 T HN 0.123 nan 8.240 nan 0.000 0.536 13 G N 1.418 110.209 108.800 -0.014 0.000 2.350 13 G HA2 0.223 4.183 3.960 0.000 0.000 0.298 13 G HA3 0.223 4.183 3.960 0.000 0.000 0.298 13 G C -0.043 174.846 174.900 -0.018 0.000 1.037 13 G CA 0.437 45.528 45.100 -0.015 0.000 1.074 13 G HN 1.200 nan 8.290 nan 0.000 0.511 14 K N 0.532 120.920 120.400 -0.019 0.000 2.482 14 K HA 0.738 5.058 4.320 0.000 0.000 0.251 14 K C 0.228 176.814 176.600 -0.023 0.000 0.936 14 K CA -0.752 55.521 56.287 -0.025 0.000 0.791 14 K CB 1.037 33.519 32.500 -0.030 0.000 1.213 14 K HN 0.270 nan 8.250 nan 0.000 0.428 15 Q N 2.742 122.527 119.800 -0.025 0.000 3.004 15 Q HA 0.245 4.585 4.340 0.000 0.000 0.256 15 Q C -0.459 175.527 176.000 -0.023 0.000 1.387 15 Q CA 0.059 55.849 55.803 -0.021 0.000 0.962 15 Q CB -0.779 27.948 28.738 -0.020 0.000 1.676 15 Q HN 0.580 nan 8.270 nan 0.000 0.568 16 L N 0.453 121.665 121.223 -0.019 0.000 2.334 16 L HA 0.557 4.897 4.340 0.000 0.000 0.272 16 L C -0.049 176.820 176.870 -0.002 0.000 1.020 16 L CA -1.184 53.648 54.840 -0.013 0.000 0.812 16 L CB 1.899 43.951 42.059 -0.012 0.000 1.264 16 L HN -0.016 nan 8.230 nan 0.000 0.439 17 V N 3.208 123.127 119.914 0.009 0.000 2.347 17 V HA 0.315 4.435 4.120 0.000 0.000 0.280 17 V C 0.377 176.488 176.094 0.029 0.000 1.021 17 V CA -0.576 61.733 62.300 0.015 0.000 0.847 17 V CB 1.440 33.272 31.823 0.015 0.000 0.990 17 V HN 0.503 nan 8.190 nan 0.000 0.444 18 I N 4.471 125.058 120.570 0.028 0.000 2.741 18 I HA -0.065 4.106 4.170 0.000 0.000 0.288 18 I C 1.415 177.557 176.117 0.041 0.000 1.192 18 I CA 0.768 62.097 61.300 0.048 0.000 1.426 18 I CB 0.571 38.608 38.000 0.062 0.000 1.367 18 I HN 0.781 nan 8.210 nan 0.000 0.563 19 Q N 5.344 125.171 119.800 0.045 0.000 2.394 19 Q HA 0.087 4.427 4.340 0.000 0.000 0.218 19 Q C -0.325 175.682 176.000 0.012 0.000 0.907 19 Q CA 0.459 56.280 55.803 0.030 0.000 0.919 19 Q CB 0.574 29.334 28.738 0.038 0.000 1.051 19 Q HN 0.742 nan 8.270 nan 0.000 0.538 20 E N -0.294 119.909 120.200 0.005 0.000 2.343 20 E HA 0.503 4.853 4.350 0.000 0.000 0.278 20 E C -1.335 175.219 176.600 -0.077 0.000 0.910 20 E CA -0.693 55.690 56.400 -0.028 0.000 0.757 20 E CB 1.931 31.615 29.700 -0.026 0.000 1.218 20 E HN -0.264 nan 8.360 nan 0.000 0.435 21 S N 2.923 118.540 115.700 -0.138 0.000 2.532 21 S HA 0.312 4.782 4.470 0.000 0.000 0.256 21 S C -0.298 174.173 174.600 -0.215 0.000 1.298 21 S CA -0.706 57.303 58.200 -0.320 0.000 1.166 21 S CB 0.015 62.935 63.200 -0.466 0.000 1.022 21 S HN 0.405 nan 8.310 nan 0.000 0.480 22 I N 3.302 123.773 120.570 -0.165 0.000 2.371 22 I HA 0.318 4.488 4.170 0.000 0.000 0.290 22 I C 0.018 176.082 176.117 -0.089 0.000 1.028 22 I CA -0.886 60.357 61.300 -0.095 0.000 1.345 22 I CB 0.747 38.712 38.000 -0.058 0.000 1.407 22 I HN 0.433 nan 8.210 nan 0.000 0.501 23 L N 8.405 129.591 121.223 -0.062 0.000 2.276 23 L HA 0.533 4.873 4.340 0.000 0.000 0.286 23 L C -0.423 176.424 176.870 -0.038 0.000 1.061 23 L CA 0.239 55.051 54.840 -0.047 0.000 0.807 23 L CB 0.586 42.624 42.059 -0.034 0.000 1.177 23 L HN 0.537 nan 8.230 nan 0.000 0.429 24 M N 5.139 124.715 119.600 -0.040 0.000 2.619 24 M HA 0.480 4.961 4.480 0.000 0.000 0.297 24 M C -0.962 175.307 176.300 -0.052 0.000 1.229 24 M CA -0.790 54.489 55.300 -0.036 0.000 0.860 24 M CB 2.004 34.590 32.600 -0.023 0.000 1.741 24 M HN 0.372 nan 8.290 nan 0.000 0.462 25 L N 1.727 122.923 121.223 -0.045 0.000 2.456 25 L HA 0.317 4.657 4.340 0.000 0.000 0.257 25 L C -1.365 175.466 176.870 -0.065 0.000 1.162 25 L CA -1.782 53.025 54.840 -0.055 0.000 0.808 25 L CB 0.047 42.083 42.059 -0.038 0.000 1.136 25 L HN 0.471 nan 8.230 nan 0.000 0.466 26 P HA -0.191 nan 4.420 nan 0.000 0.216 26 P C 1.360 178.639 177.300 -0.033 0.000 1.150 26 P CA 1.926 64.974 63.100 -0.087 0.000 0.837 26 P CB 0.027 31.676 31.700 -0.086 0.000 0.786 27 E N 1.335 121.522 120.200 -0.022 0.000 2.164 27 E HA -0.289 4.061 4.350 0.000 0.000 0.206 27 E C 1.837 178.441 176.600 0.005 0.000 1.032 27 E CA 2.118 58.516 56.400 -0.004 0.000 0.832 27 E CB -1.555 28.140 29.700 -0.007 0.000 0.742 27 E HN 0.574 nan 8.360 nan 0.000 0.460 28 E N -0.614 119.586 120.200 -0.001 0.000 2.140 28 E HA 0.054 4.404 4.350 0.000 0.000 0.191 28 E C 2.367 178.984 176.600 0.028 0.000 0.973 28 E CA 0.769 57.175 56.400 0.009 0.000 0.829 28 E CB 0.271 29.972 29.700 0.000 0.000 0.781 28 E HN 0.414 nan 8.360 nan 0.000 0.466 29 V N 1.952 121.883 119.914 0.029 0.000 2.379 29 V HA -0.224 3.896 4.120 0.000 0.000 0.245 29 V C 2.445 178.615 176.094 0.127 0.000 1.044 29 V CA 1.884 64.231 62.300 0.079 0.000 1.036 29 V CB -0.463 31.389 31.823 0.048 0.000 0.664 29 V HN 0.279 nan 8.190 nan 0.000 0.453 30 E N 0.658 120.922 120.200 0.107 0.000 2.086 30 E HA -0.360 3.990 4.350 0.000 0.000 0.200 30 E C 2.199 178.854 176.600 0.092 0.000 1.012 30 E CA 2.190 58.663 56.400 0.122 0.000 0.812 30 E CB -0.235 29.514 29.700 0.081 0.000 0.743 30 E HN 0.698 nan 8.360 nan 0.000 0.453 31 E N -0.682 119.556 120.200 0.064 0.000 2.147 31 E HA -0.211 4.139 4.350 0.000 0.000 0.199 31 E C 1.927 178.557 176.600 0.051 0.000 1.005 31 E CA 1.710 58.139 56.400 0.048 0.000 0.810 31 E CB 0.195 29.916 29.700 0.035 0.000 0.736 31 E HN 0.247 nan 8.360 nan 0.000 0.460 32 V N 0.126 120.079 119.914 0.065 0.000 2.795 32 V HA -0.043 4.077 4.120 0.000 0.000 0.243 32 V C 1.960 178.092 176.094 0.063 0.000 1.069 32 V CA 0.650 62.986 62.300 0.059 0.000 1.089 32 V CB 0.099 31.959 31.823 0.062 0.000 0.756 32 V HN 0.266 nan 8.190 nan 0.000 0.471 33 I N 0.487 121.112 120.570 0.092 0.000 3.035 33 I HA 0.238 4.408 4.170 0.000 0.000 0.271 33 I C 1.814 177.956 176.117 0.041 0.000 1.190 33 I CA 1.182 62.524 61.300 0.070 0.000 1.472 33 I CB -0.145 37.931 38.000 0.127 0.000 1.116 33 I HN 0.514 nan 8.210 nan 0.000 0.443 34 G N 2.340 111.182 108.800 0.070 0.000 2.137 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 34 G C -0.190 174.750 174.900 0.066 0.000 1.002 34 G CA -0.065 45.066 45.100 0.053 0.000 0.702 34 G HN 0.528 nan 8.290 nan 0.000 0.515 35 N N -0.235 118.547 118.700 0.135 0.000 2.581 35 N HA 0.290 5.030 4.740 0.000 0.000 0.279 35 N C -0.440 175.283 175.510 0.356 0.000 1.124 35 N CA -0.753 52.414 53.050 0.194 0.000 0.833 35 N CB 1.350 39.897 38.487 0.100 0.000 1.338 35 N HN 0.236 nan 8.380 nan 0.000 0.533 36 K N 3.640 124.171 120.400 0.218 0.000 2.382 36 K HA 0.152 4.472 4.320 0.000 0.000 0.286 36 K C -2.072 174.632 176.600 0.174 0.000 1.062 36 K CA -1.041 55.341 56.287 0.159 0.000 1.000 36 K CB 0.409 32.958 32.500 0.081 0.000 0.954 36 K HN 0.307 nan 8.250 nan 0.000 0.470 37 P HA 0.114 nan 4.420 nan 0.000 0.276 37 P C 0.449 177.656 177.300 -0.154 0.000 1.252 37 P CA 0.006 62.988 63.100 -0.198 0.000 0.802 37 P CB 0.928 32.003 31.700 -1.042 0.000 1.035 38 E N 0.629 120.746 120.200 -0.139 0.000 2.015 38 E HA -0.071 4.279 4.350 0.000 0.000 0.191 38 E C 1.320 177.857 176.600 -0.105 0.000 0.991 38 E CA 1.606 57.960 56.400 -0.077 0.000 0.802 38 E CB -0.693 28.975 29.700 -0.053 0.000 0.759 38 E HN 0.565 nan 8.360 nan 0.000 0.447 39 S N -0.567 115.042 115.700 -0.153 0.000 2.798 39 S HA 0.414 4.884 4.470 0.000 0.000 0.312 39 S C -0.882 173.609 174.600 -0.182 0.000 1.122 39 S CA -0.468 57.652 58.200 -0.133 0.000 0.949 39 S CB 0.878 64.019 63.200 -0.098 0.000 1.235 39 S HN 0.420 nan 8.310 nan 0.000 0.552 40 D N 0.853 121.174 120.400 -0.131 0.000 2.370 40 D HA 0.206 4.846 4.640 0.000 0.000 0.235 40 D C -0.328 175.883 176.300 -0.149 0.000 1.228 40 D CA 0.876 54.802 54.000 -0.124 0.000 0.884 40 D CB 0.231 40.986 40.800 -0.076 0.000 1.201 40 D HN 0.415 nan 8.370 nan 0.000 0.456 41 I N 0.887 121.380 120.570 -0.129 0.000 2.619 41 I HA 0.181 4.351 4.170 0.000 0.000 0.292 41 I C -0.526 175.573 176.117 -0.030 0.000 1.100 41 I CA -0.752 60.483 61.300 -0.108 0.000 1.043 41 I CB 1.970 39.847 38.000 -0.205 0.000 1.239 41 I HN 0.015 nan 8.210 nan 0.000 0.420 42 L N 6.483 127.728 121.223 0.037 0.000 2.265 42 L HA 0.351 4.691 4.340 0.000 0.000 0.288 42 L C -0.323 176.549 176.870 0.004 0.000 1.058 42 L CA -0.681 54.148 54.840 -0.018 0.000 0.809 42 L CB 1.386 43.443 42.059 -0.003 0.000 1.179 42 L HN 0.297 nan 8.230 nan 0.000 0.429 43 V N 3.185 123.054 119.914 -0.075 0.000 2.221 43 V HA 0.093 4.213 4.120 0.000 0.000 0.258 43 V C -0.147 175.923 176.094 -0.040 0.000 1.179 43 V CA -0.695 61.613 62.300 0.012 0.000 1.022 43 V CB -0.812 31.020 31.823 0.015 0.000 1.228 43 V HN 0.564 nan 8.190 nan 0.000 0.487 44 H N 1.720 120.807 119.070 0.029 0.000 2.955 44 H HA 0.329 4.885 4.556 0.000 0.000 0.290 44 H C 0.570 175.912 175.328 0.022 0.000 1.047 44 H CA 0.286 56.340 56.048 0.010 0.000 1.484 44 H CB 0.238 29.994 29.762 -0.010 0.000 1.501 44 H HN 0.470 nan 8.280 nan 0.000 0.521 45 T N 3.021 117.632 114.554 0.095 0.000 2.791 45 T HA 0.657 5.007 4.350 0.000 0.000 0.288 45 T C 0.130 174.882 174.700 0.087 0.000 0.999 45 T CA -0.819 61.331 62.100 0.083 0.000 0.952 45 T CB 1.036 69.935 68.868 0.051 0.000 0.938 45 T HN 0.714 nan 8.240 nan 0.000 0.444 46 A N 2.978 125.855 122.820 0.096 0.000 2.299 46 A HA 0.825 5.145 4.320 0.000 0.000 0.332 46 A C -1.498 176.181 177.584 0.158 0.000 1.131 46 A CA -0.757 51.341 52.037 0.102 0.000 0.844 46 A CB 1.058 20.097 19.000 0.065 0.000 1.251 46 A HN 0.783 nan 8.150 nan 0.000 0.486 47 Y N 0.807 121.113 120.300 0.011 0.000 2.376 47 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 47 Y C -0.946 174.958 175.900 0.006 0.000 0.965 47 Y CA -1.376 56.729 58.100 0.008 0.000 1.078 47 Y CB 1.808 40.272 38.460 0.007 0.000 1.193 47 Y HN 0.630 nan 8.280 nan 0.000 0.452 48 D N 5.085 125.133 120.400 -0.587 0.000 2.485 48 D HA 0.075 4.715 4.640 0.000 0.000 0.221 48 D C -0.813 174.991 176.300 -0.826 0.000 1.112 48 D CA -0.285 53.398 54.000 -0.527 0.000 0.911 48 D CB 0.568 41.220 40.800 -0.246 0.000 1.019 48 D HN 0.672 nan 8.370 nan 0.000 0.516 49 E N 2.039 121.782 120.200 -0.762 0.000 1.775 49 E HA 0.156 4.506 4.350 0.000 0.000 0.266 49 E C 0.196 176.673 176.600 -0.205 0.000 1.191 49 E CA 0.136 56.261 56.400 -0.458 0.000 1.048 49 E CB -0.520 29.086 29.700 -0.156 0.000 1.081 49 E HN 0.352 nan 8.360 nan 0.000 0.434 50 S N 0.501 116.096 115.700 -0.175 0.000 2.081 50 S HA -0.121 4.349 4.470 0.000 0.000 0.143 50 S C 1.047 175.602 174.600 -0.075 0.000 0.663 50 S CA 0.200 58.344 58.200 -0.093 0.000 1.716 50 S CB -0.879 62.270 63.200 -0.085 0.000 1.038 50 S HN 0.400 nan 8.310 nan 0.000 0.444 51 T N -1.374 113.119 114.554 -0.101 0.000 3.043 51 T HA 0.346 4.696 4.350 0.000 0.000 0.272 51 T C 0.251 174.929 174.700 -0.037 0.000 0.990 51 T CA 0.940 63.004 62.100 -0.060 0.000 0.897 51 T CB 0.214 69.047 68.868 -0.059 0.000 1.111 51 T HN 0.302 nan 8.240 nan 0.000 0.529 52 D N 1.734 122.097 120.400 -0.061 0.000 2.751 52 D HA -0.148 4.492 4.640 0.000 0.000 0.233 52 D C -0.635 175.741 176.300 0.128 0.000 1.149 52 D CA 0.797 54.841 54.000 0.073 0.000 0.682 52 D CB -1.366 39.496 40.800 0.103 0.000 1.068 52 D HN 0.799 nan 8.370 nan 0.000 0.429 53 E N 0.109 120.331 120.200 0.036 0.000 2.166 53 E HA 0.359 4.709 4.350 0.000 0.000 0.275 53 E C -0.119 176.579 176.600 0.163 0.000 0.941 53 E CA -1.001 55.446 56.400 0.079 0.000 0.784 53 E CB 0.728 30.438 29.700 0.017 0.000 1.115 53 E HN 0.117 nan 8.360 nan 0.000 0.399 54 N N 1.847 120.662 118.700 0.192 0.000 2.411 54 N HA 0.113 4.853 4.740 0.000 0.000 0.259 54 N C -0.934 174.644 175.510 0.113 0.000 1.103 54 N CA -0.069 53.098 53.050 0.195 0.000 0.954 54 N CB 1.112 39.674 38.487 0.125 0.000 1.085 54 N HN 0.153 nan 8.380 nan 0.000 0.485 55 V N 4.190 124.167 119.914 0.104 0.000 2.370 55 V HA 0.384 4.504 4.120 0.000 0.000 0.279 55 V C 0.327 176.466 176.094 0.075 0.000 1.029 55 V CA -0.361 61.978 62.300 0.066 0.000 0.870 55 V CB 0.682 32.529 31.823 0.039 0.000 0.984 55 V HN 0.535 nan 8.190 nan 0.000 0.451 56 M N 5.887 125.530 119.600 0.071 0.000 2.393 56 M HA 0.598 5.078 4.480 0.000 0.000 0.316 56 M C -1.309 175.049 176.300 0.096 0.000 1.087 56 M CA -0.692 54.662 55.300 0.089 0.000 0.937 56 M CB 2.258 34.910 32.600 0.086 0.000 1.668 56 M HN 0.491 nan 8.290 nan 0.000 0.438 57 L N 4.693 125.995 121.223 0.131 0.000 2.376 57 L HA 0.629 4.970 4.340 0.000 0.000 0.275 57 L C -1.973 175.031 176.870 0.222 0.000 0.987 57 L CA -0.445 54.471 54.840 0.126 0.000 0.828 57 L CB 1.435 43.519 42.059 0.042 0.000 1.249 57 L HN 0.565 nan 8.230 nan 0.000 0.409 58 L N 4.997 126.362 121.223 0.236 0.000 2.272 58 L HA 0.746 5.086 4.340 0.000 0.000 0.289 58 L C 0.674 177.727 176.870 0.304 0.000 1.032 58 L CA 0.086 55.108 54.840 0.303 0.000 0.810 58 L CB 1.487 43.769 42.059 0.371 0.000 1.205 58 L HN 0.813 nan 8.230 nan 0.000 0.422 59 T N -1.016 113.707 114.554 0.283 0.000 2.807 59 T HA 0.773 5.123 4.350 0.000 0.000 0.277 59 T C 0.247 175.046 174.700 0.165 0.000 1.006 59 T CA -0.466 61.771 62.100 0.229 0.000 1.006 59 T CB 1.400 70.399 68.868 0.217 0.000 1.274 59 T HN 0.503 nan 8.240 nan 0.000 0.569 60 S N 0.353 116.129 115.700 0.126 0.000 2.681 60 S HA 0.390 4.860 4.470 0.000 0.000 0.270 60 S C 0.140 174.784 174.600 0.073 0.000 1.209 60 S CA -0.757 57.464 58.200 0.035 0.000 0.988 60 S CB 0.223 63.422 63.200 -0.003 0.000 1.006 60 S HN 0.861 nan 8.310 nan 0.000 0.558 61 D N 0.200 120.601 120.400 0.001 0.000 2.307 61 D HA 0.136 4.776 4.640 0.000 0.000 0.234 61 D C 1.613 177.897 176.300 -0.027 0.000 1.308 61 D CA 0.713 54.713 54.000 0.000 0.000 0.886 61 D CB 0.216 40.994 40.800 -0.037 0.000 1.202 61 D HN 0.635 nan 8.370 nan 0.000 0.479 62 A N 1.954 124.761 122.820 -0.022 0.000 1.882 62 A HA -0.212 4.108 4.320 0.000 0.000 0.220 62 A C -0.594 176.717 177.584 -0.456 0.000 1.253 62 A CA 2.767 54.756 52.037 -0.080 0.000 0.664 62 A CB -2.024 16.968 19.000 -0.013 0.000 0.838 62 A HN 0.651 nan 8.150 nan 0.000 0.460 63 P HA -0.106 nan 4.420 nan 0.000 0.212 63 P C 0.584 177.606 177.300 -0.463 0.000 1.180 63 P CA 1.301 64.207 63.100 -0.323 0.000 0.906 63 P CB -0.280 31.321 31.700 -0.165 0.000 0.782 64 E N -0.077 119.929 120.200 -0.324 0.000 2.089 64 E HA 0.067 4.418 4.350 0.000 0.000 0.284 64 E C -0.923 175.538 176.600 -0.232 0.000 1.023 64 E CA -0.688 55.567 56.400 -0.242 0.000 0.819 64 E CB 0.157 29.796 29.700 -0.102 0.000 1.076 64 E HN 0.125 nan 8.360 nan 0.000 0.396 65 Y N 4.186 124.500 120.300 0.024 0.000 2.714 65 Y HA 0.185 4.735 4.550 0.000 0.000 0.333 65 Y C 0.547 176.457 175.900 0.016 0.000 1.220 65 Y CA -0.460 57.657 58.100 0.028 0.000 1.513 65 Y CB 0.149 38.616 38.460 0.011 0.000 1.435 65 Y HN 0.268 nan 8.280 nan 0.000 0.489 66 K N 4.404 124.883 120.400 0.132 0.000 2.262 66 K HA 0.326 4.646 4.320 0.000 0.000 0.282 66 K C -2.714 173.972 176.600 0.143 0.000 1.066 66 K CA -1.996 54.356 56.287 0.109 0.000 0.901 66 K CB 0.776 33.323 32.500 0.079 0.000 1.089 66 K HN 0.191 nan 8.250 nan 0.000 0.476 67 P HA -0.142 nan 4.420 nan 0.000 0.266 67 P C -0.835 176.617 177.300 0.253 0.000 1.180 67 P CA 0.330 63.518 63.100 0.147 0.000 0.765 67 P CB 0.267 32.017 31.700 0.083 0.000 0.806 68 W N 3.002 124.319 121.300 0.028 0.000 3.330 68 W HA 0.517 5.177 4.660 0.000 0.000 0.194 68 W C -0.948 175.586 176.519 0.024 0.000 1.041 68 W CA 1.018 58.380 57.345 0.028 0.000 1.399 68 W CB 0.527 30.009 29.460 0.037 0.000 0.694 68 W HN 0.478 nan 8.180 nan 0.000 0.832 69 A N 1.399 124.286 122.820 0.111 0.000 2.599 69 A HA 0.566 4.886 4.320 0.000 0.000 0.294 69 A C -2.504 175.105 177.584 0.043 0.000 1.055 69 A CA -0.529 51.476 52.037 -0.054 0.000 0.683 69 A CB 0.775 19.663 19.000 -0.186 0.000 1.278 69 A HN 0.254 nan 8.150 nan 0.000 0.412 70 L N 1.925 123.144 121.223 -0.005 0.000 2.362 70 L HA 0.827 5.167 4.340 0.000 0.000 0.275 70 L C -1.455 175.422 176.870 0.011 0.000 0.998 70 L CA -0.874 53.977 54.840 0.019 0.000 0.820 70 L CB 1.913 43.974 42.059 0.005 0.000 1.270 70 L HN 0.599 nan 8.230 nan 0.000 0.415 71 V N 5.569 125.503 119.914 0.034 0.000 2.588 71 V HA 0.483 4.603 4.120 0.000 0.000 0.304 71 V C -0.241 175.873 176.094 0.033 0.000 1.042 71 V CA -0.459 61.860 62.300 0.031 0.000 0.877 71 V CB 1.911 33.762 31.823 0.047 0.000 0.996 71 V HN 0.553 nan 8.190 nan 0.000 0.425 72 I N 4.022 124.606 120.570 0.024 0.000 2.355 72 I HA 0.455 4.625 4.170 0.000 0.000 0.288 72 I C -0.170 175.965 176.117 0.030 0.000 0.999 72 I CA -0.234 61.082 61.300 0.027 0.000 1.163 72 I CB 1.643 39.652 38.000 0.014 0.000 1.316 72 I HN 0.686 nan 8.210 nan 0.000 0.454 73 Q N 6.205 126.031 119.800 0.043 0.000 2.307 73 Q HA 0.249 4.589 4.340 0.000 0.000 0.262 73 Q C -1.022 175.008 176.000 0.050 0.000 0.961 73 Q CA -0.868 54.961 55.803 0.043 0.000 0.882 73 Q CB 1.576 30.343 28.738 0.048 0.000 1.264 73 Q HN 0.675 nan 8.270 nan 0.000 0.446 74 D N 1.593 122.016 120.400 0.038 0.000 2.423 74 D HA 0.052 4.692 4.640 0.000 0.000 0.255 74 D C 0.599 176.926 176.300 0.044 0.000 1.174 74 D CA -0.197 53.827 54.000 0.040 0.000 1.008 74 D CB 0.893 41.709 40.800 0.026 0.000 1.101 74 D HN 0.548 nan 8.370 nan 0.000 0.516 75 S N 0.124 115.852 115.700 0.047 0.000 2.462 75 S HA -0.208 4.262 4.470 0.000 0.000 0.243 75 S C 1.217 175.835 174.600 0.029 0.000 1.003 75 S CA 0.716 58.943 58.200 0.045 0.000 0.970 75 S CB -0.473 62.754 63.200 0.044 0.000 0.762 75 S HN 0.473 nan 8.310 nan 0.000 0.510 76 N N 1.442 120.156 118.700 0.024 0.000 2.251 76 N HA 0.166 4.906 4.740 0.000 0.000 0.181 76 N C 1.556 177.076 175.510 0.017 0.000 1.019 76 N CA 1.279 54.340 53.050 0.017 0.000 0.862 76 N CB -0.237 38.258 38.487 0.014 0.000 0.992 76 N HN 0.646 nan 8.380 nan 0.000 0.429 77 G N 0.556 109.368 108.800 0.020 0.000 2.318 77 G HA2 -0.182 3.778 3.960 0.000 0.000 0.172 77 G HA3 -0.182 3.778 3.960 0.000 0.000 0.172 77 G C -0.279 174.632 174.900 0.019 0.000 1.002 77 G CA 0.034 45.145 45.100 0.019 0.000 0.697 77 G HN 0.482 nan 8.290 nan 0.000 0.483 78 E N 1.160 121.371 120.200 0.017 0.000 2.373 78 E HA 0.499 4.849 4.350 0.000 0.000 0.267 78 E C -0.725 175.885 176.600 0.017 0.000 1.032 78 E CA -0.544 55.865 56.400 0.015 0.000 0.889 78 E CB 0.698 30.405 29.700 0.011 0.000 0.984 78 E HN 0.140 nan 8.360 nan 0.000 0.425 79 N N 2.653 121.362 118.700 0.015 0.000 2.421 79 N HA 0.178 4.918 4.740 0.000 0.000 0.285 79 N C -1.179 174.335 175.510 0.008 0.000 1.027 79 N CA -0.709 52.351 53.050 0.015 0.000 0.918 79 N CB 1.483 39.981 38.487 0.019 0.000 1.152 79 N HN 0.343 nan 8.380 nan 0.000 0.485 80 K N 2.068 122.472 120.400 0.006 0.000 2.231 80 K HA 0.415 4.735 4.320 0.000 0.000 0.275 80 K C -0.165 176.430 176.600 -0.008 0.000 1.105 80 K CA 0.008 56.293 56.287 -0.003 0.000 0.931 80 K CB 0.423 32.921 32.500 -0.003 0.000 1.296 80 K HN 0.439 nan 8.250 nan 0.000 0.446 81 I N 2.551 123.110 120.570 -0.017 0.000 2.331 81 I HA 0.218 4.388 4.170 0.000 0.000 0.292 81 I C 0.070 176.154 176.117 -0.054 0.000 0.998 81 I CA -0.579 60.701 61.300 -0.032 0.000 1.267 81 I CB 1.164 39.142 38.000 -0.038 0.000 1.386 81 I HN 0.369 nan 8.210 nan 0.000 0.476 82 K N 7.533 127.895 120.400 -0.064 0.000 2.450 82 K HA 0.436 4.756 4.320 0.000 0.000 0.257 82 K C -0.580 175.940 176.600 -0.134 0.000 0.953 82 K CA -0.786 55.452 56.287 -0.081 0.000 0.844 82 K CB 1.012 33.480 32.500 -0.054 0.000 1.103 82 K HN 0.451 nan 8.250 nan 0.000 0.429 83 M N 3.348 122.837 119.600 -0.184 0.000 2.207 83 M HA 0.253 4.734 4.480 0.000 0.000 0.311 83 M C 0.052 176.233 176.300 -0.198 0.000 1.127 83 M CA -0.210 54.918 55.300 -0.286 0.000 1.181 83 M CB 0.118 32.527 32.600 -0.320 0.000 1.409 83 M HN 0.539 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.093 121.223 -0.217 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 84 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502