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 1fqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.115 120.930 119.800 0.025 0.000 2.340 2 Q HA 0.579 4.924 4.340 0.008 0.000 0.259 2 Q C -0.800 175.221 176.000 0.035 0.000 0.964 2 Q CA -0.583 55.237 55.803 0.029 0.000 0.900 2 Q CB 0.686 29.445 28.738 0.036 0.000 1.228 2 Q HN 0.361 nan 8.270 nan 0.000 0.449 3 I N 4.003 124.592 120.570 0.031 0.000 2.339 3 I HA 0.255 4.430 4.170 0.008 0.000 0.290 3 I C 0.700 176.848 176.117 0.051 0.000 0.994 3 I CA -0.701 60.622 61.300 0.038 0.000 1.191 3 I CB 1.537 39.547 38.000 0.018 0.000 1.343 3 I HN 0.639 nan 8.210 nan 0.000 0.458 4 T N 3.764 118.374 114.554 0.092 0.000 2.788 4 T HA 0.490 4.845 4.350 0.008 0.000 0.280 4 T C 0.330 175.067 174.700 0.062 0.000 0.984 4 T CA -0.644 61.531 62.100 0.123 0.000 0.972 4 T CB 1.262 70.318 68.868 0.314 0.000 1.039 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N 0.200 121.380 121.223 -0.070 0.000 3.094 5 L HA 0.348 4.693 4.340 0.008 0.000 0.254 5 L C 0.516 177.250 176.870 -0.227 0.000 1.298 5 L CA -0.574 54.178 54.840 -0.147 0.000 1.050 5 L CB -0.285 41.656 42.059 -0.197 0.000 1.420 5 L HN 0.751 nan 8.230 nan 0.000 0.548 6 W N -0.338 120.958 121.300 -0.007 0.000 2.658 6 W HA 0.095 4.760 4.660 0.009 0.000 0.263 6 W C 1.163 177.677 176.519 -0.008 0.000 1.274 6 W CA 0.099 57.440 57.345 -0.007 0.000 1.343 6 W CB 0.372 29.830 29.460 -0.004 0.000 1.106 6 W HN 0.127 nan 8.180 nan 0.000 0.615 7 Q N 0.324 120.229 119.800 0.176 0.000 2.377 7 Q HA 0.330 4.675 4.340 0.008 0.000 0.271 7 Q C -0.168 175.859 176.000 0.045 0.000 1.077 7 Q CA -1.023 54.839 55.803 0.098 0.000 0.820 7 Q CB 1.825 30.619 28.738 0.093 0.000 1.347 7 Q HN -0.013 nan 8.270 nan 0.000 0.444 8 R N 2.434 122.947 120.500 0.022 0.000 2.504 8 R HA 0.024 4.369 4.340 0.008 0.000 0.291 8 R C -1.796 174.506 176.300 0.004 0.000 0.974 8 R CA -0.738 55.362 56.100 0.001 0.000 1.077 8 R CB -0.184 30.114 30.300 -0.003 0.000 0.926 8 R HN 0.232 nan 8.270 nan 0.000 0.407 9 P HA -0.003 nan 4.420 nan 0.000 0.241 9 P C -0.576 176.719 177.300 -0.007 0.000 1.760 9 P CA 0.309 63.407 63.100 -0.003 0.000 1.081 9 P CB 0.078 31.770 31.700 -0.014 0.000 1.975 10 L N 2.188 123.410 121.223 -0.002 0.000 2.349 10 L HA 0.415 4.759 4.340 0.008 0.000 0.275 10 L C 0.643 177.510 176.870 -0.004 0.000 1.115 10 L CA -0.458 54.379 54.840 -0.005 0.000 0.820 10 L CB 1.446 43.504 42.059 -0.002 0.000 1.135 10 L HN 0.055 nan 8.230 nan 0.000 0.445 11 V N 2.214 122.123 119.914 -0.009 0.000 2.841 11 V HA 0.379 4.504 4.120 0.008 0.000 0.310 11 V C -0.159 175.931 176.094 -0.007 0.000 1.090 11 V CA -0.356 61.939 62.300 -0.008 0.000 0.930 11 V CB 2.743 34.556 31.823 -0.016 0.000 1.014 11 V HN 0.796 nan 8.190 nan 0.000 0.425 12 T N 7.438 121.991 114.554 -0.002 0.000 2.794 12 T HA 0.523 4.877 4.350 0.008 0.000 0.296 12 T C -0.133 174.567 174.700 0.000 0.000 0.949 12 T CA 0.192 62.291 62.100 -0.001 0.000 1.101 12 T CB 0.074 68.944 68.868 0.003 0.000 0.905 12 T HN 0.669 nan 8.240 nan 0.000 0.516 13 I N -0.070 120.497 120.570 -0.005 0.000 2.646 13 I HA 0.670 4.845 4.170 0.008 0.000 0.299 13 I C -0.552 175.561 176.117 -0.007 0.000 1.036 13 I CA -1.214 60.084 61.300 -0.004 0.000 1.074 13 I CB 2.234 40.227 38.000 -0.012 0.000 1.258 13 I HN 0.374 nan 8.210 nan 0.000 0.430 14 K N 7.063 127.461 120.400 -0.003 0.000 2.389 14 K HA 0.596 4.921 4.320 0.008 0.000 0.261 14 K C -1.729 174.863 176.600 -0.013 0.000 1.014 14 K CA -0.584 55.698 56.287 -0.008 0.000 0.920 14 K CB 1.595 34.094 32.500 -0.002 0.000 1.149 14 K HN 0.859 nan 8.250 nan 0.000 0.444 15 I N 2.453 123.008 120.570 -0.025 0.000 2.533 15 I HA 0.409 4.583 4.170 0.008 0.000 0.290 15 I C 0.425 176.513 176.117 -0.049 0.000 1.056 15 I CA 0.172 61.450 61.300 -0.036 0.000 1.057 15 I CB 1.688 39.660 38.000 -0.048 0.000 1.240 15 I HN 0.880 nan 8.210 nan 0.000 0.423 16 G N 4.328 113.099 108.800 -0.049 0.000 2.153 16 G HA2 -0.177 3.788 3.960 0.008 0.000 0.252 16 G HA3 -0.177 3.788 3.960 0.008 0.000 0.252 16 G C 1.008 175.886 174.900 -0.037 0.000 0.994 16 G CA 0.191 45.258 45.100 -0.055 0.000 0.698 16 G HN 2.108 nan 8.290 nan 0.000 0.521 17 G N -1.703 107.082 108.800 -0.026 0.000 2.176 17 G HA2 -0.159 3.806 3.960 0.008 0.000 0.252 17 G HA3 -0.159 3.806 3.960 0.008 0.000 0.252 17 G C 0.051 174.939 174.900 -0.020 0.000 1.024 17 G CA 1.253 46.343 45.100 -0.018 0.000 0.755 17 G HN 1.242 nan 8.290 nan 0.000 0.507 18 Q N -1.033 118.752 119.800 -0.025 0.000 2.413 18 Q HA 0.703 5.048 4.340 0.008 0.000 0.276 18 Q C -0.392 175.595 176.000 -0.022 0.000 1.099 18 Q CA -1.186 54.602 55.803 -0.025 0.000 0.814 18 Q CB 1.904 30.622 28.738 -0.034 0.000 1.379 18 Q HN 0.104 nan 8.270 nan 0.000 0.436 19 L N 2.092 123.304 121.223 -0.018 0.000 2.275 19 L HA 0.503 4.848 4.340 0.008 0.000 0.288 19 L C 0.132 176.991 176.870 -0.018 0.000 1.046 19 L CA -0.044 54.787 54.840 -0.015 0.000 0.805 19 L CB 0.481 42.534 42.059 -0.010 0.000 1.193 19 L HN 0.557 nan 8.230 nan 0.000 0.426 20 K N 2.046 122.435 120.400 -0.018 0.000 2.082 20 K HA 0.635 4.960 4.320 0.008 0.000 0.242 20 K C -0.982 175.609 176.600 -0.016 0.000 1.070 20 K CA -0.761 55.514 56.287 -0.021 0.000 0.892 20 K CB 1.943 34.427 32.500 -0.028 0.000 1.417 20 K HN 0.482 nan 8.250 nan 0.000 0.541 21 E N -0.381 119.809 120.200 -0.017 0.000 2.311 21 E HA 0.542 4.897 4.350 0.008 0.000 0.281 21 E C -2.011 174.579 176.600 -0.017 0.000 0.905 21 E CA -0.449 55.943 56.400 -0.014 0.000 0.778 21 E CB 1.840 31.534 29.700 -0.011 0.000 1.240 21 E HN 0.634 nan 8.360 nan 0.000 0.410 22 A N 4.233 127.043 122.820 -0.017 0.000 2.413 22 A HA 0.616 4.940 4.320 0.008 0.000 0.307 22 A C -1.276 176.297 177.584 -0.020 0.000 1.087 22 A CA -0.692 51.333 52.037 -0.020 0.000 0.750 22 A CB 1.172 20.158 19.000 -0.023 0.000 1.296 22 A HN 0.652 nan 8.150 nan 0.000 0.423 23 L N 1.627 122.837 121.223 -0.022 0.000 2.371 23 L HA 0.335 4.679 4.340 0.008 0.000 0.272 23 L C -0.670 176.185 176.870 -0.026 0.000 1.124 23 L CA -0.466 54.361 54.840 -0.023 0.000 0.816 23 L CB 0.859 42.903 42.059 -0.024 0.000 1.129 23 L HN 0.639 nan 8.230 nan 0.000 0.448 24 L N 4.194 125.401 121.223 -0.026 0.000 2.302 24 L HA 0.196 4.541 4.340 0.008 0.000 0.285 24 L C -0.617 176.234 176.870 -0.032 0.000 1.090 24 L CA -0.244 54.579 54.840 -0.030 0.000 0.866 24 L CB 0.570 42.611 42.059 -0.030 0.000 1.244 24 L HN 0.509 nan 8.230 nan 0.000 0.435 25 D N 1.148 121.529 120.400 -0.032 0.000 2.329 25 D HA 0.146 4.791 4.640 0.008 0.000 0.232 25 D C 1.192 177.472 176.300 -0.034 0.000 1.088 25 D CA -0.261 53.717 54.000 -0.035 0.000 0.835 25 D CB 1.523 42.301 40.800 -0.036 0.000 1.078 25 D HN 0.503 nan 8.370 nan 0.000 0.495 26 T N -0.298 114.234 114.554 -0.037 0.000 3.081 26 T HA 0.131 4.486 4.350 0.008 0.000 0.255 26 T C 1.659 176.338 174.700 -0.035 0.000 1.113 26 T CA 0.270 62.351 62.100 -0.033 0.000 1.082 26 T CB 0.278 69.126 68.868 -0.033 0.000 0.939 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.782 109.557 108.800 -0.041 0.000 2.939 27 G HA2 0.497 4.462 3.960 0.008 0.000 0.210 27 G HA3 0.497 4.462 3.960 0.008 0.000 0.210 27 G C 0.537 175.411 174.900 -0.043 0.000 1.160 27 G CA 0.032 45.106 45.100 -0.043 0.000 0.770 27 G HN 0.772 nan 8.290 nan 0.000 0.543 28 A N 0.605 123.401 122.820 -0.039 0.000 2.276 28 A HA 0.495 4.820 4.320 0.008 0.000 0.300 28 A C 0.773 178.339 177.584 -0.030 0.000 1.235 28 A CA -0.415 51.599 52.037 -0.039 0.000 0.867 28 A CB 0.653 19.632 19.000 -0.036 0.000 1.137 28 A HN 0.082 nan 8.150 nan 0.000 0.527 29 D N 1.051 121.433 120.400 -0.030 0.000 2.103 29 D HA -0.046 4.598 4.640 0.008 0.000 0.199 29 D C 0.027 176.320 176.300 -0.012 0.000 0.978 29 D CA 1.344 55.333 54.000 -0.019 0.000 0.829 29 D CB 0.197 40.986 40.800 -0.017 0.000 0.981 29 D HN 0.641 nan 8.370 nan 0.000 0.464 30 D N 0.035 120.427 120.400 -0.014 0.000 2.326 30 D HA 0.208 4.853 4.640 0.008 0.000 0.251 30 D C -0.291 176.004 176.300 -0.009 0.000 1.023 30 D CA -0.134 53.863 54.000 -0.004 0.000 0.966 30 D CB 1.543 42.344 40.800 0.002 0.000 1.156 30 D HN -0.251 nan 8.370 nan 0.000 0.494 31 T N 0.708 115.261 114.554 -0.002 0.000 2.753 31 T HA 0.304 4.659 4.350 0.008 0.000 0.297 31 T C -0.493 174.203 174.700 -0.006 0.000 0.981 31 T CA -0.425 61.670 62.100 -0.007 0.000 0.956 31 T CB 0.570 69.435 68.868 -0.005 0.000 0.936 31 T HN 0.111 nan 8.240 nan 0.000 0.463 32 V N 7.344 127.249 119.914 -0.016 0.000 2.378 32 V HA 0.626 4.751 4.120 0.008 0.000 0.288 32 V C -0.850 175.226 176.094 -0.029 0.000 1.016 32 V CA -0.730 61.560 62.300 -0.018 0.000 0.840 32 V CB 0.678 32.490 31.823 -0.019 0.000 0.994 32 V HN 0.747 nan 8.190 nan 0.000 0.431 33 L N 6.007 127.207 121.223 -0.038 0.000 2.334 33 L HA 0.597 4.942 4.340 0.008 0.000 0.272 33 L C 0.741 177.578 176.870 -0.056 0.000 1.020 33 L CA -0.759 54.051 54.840 -0.050 0.000 0.812 33 L CB 1.761 43.781 42.059 -0.065 0.000 1.264 33 L HN 0.805 nan 8.230 nan 0.000 0.439 34 E N 0.856 121.024 120.200 -0.053 0.000 2.563 34 E HA 0.030 4.385 4.350 0.008 0.000 0.260 34 E C -0.596 175.963 176.600 -0.069 0.000 1.391 34 E CA -0.684 55.685 56.400 -0.052 0.000 1.079 34 E CB 0.398 30.072 29.700 -0.044 0.000 0.984 34 E HN 0.329 nan 8.360 nan 0.000 0.563 35 E N 0.607 120.768 120.200 -0.065 0.000 2.360 35 E HA 0.164 4.519 4.350 0.008 0.000 0.269 35 E C 0.049 176.600 176.600 -0.081 0.000 1.022 35 E CA 0.328 56.681 56.400 -0.079 0.000 0.887 35 E CB 0.758 30.420 29.700 -0.063 0.000 0.990 35 E HN 0.518 nan 8.360 nan 0.000 0.426 36 M N -0.785 118.752 119.600 -0.105 0.000 3.012 36 M HA 0.287 4.772 4.480 0.008 0.000 0.272 36 M C -0.675 175.555 176.300 -0.117 0.000 1.187 36 M CA -0.927 54.313 55.300 -0.100 0.000 0.813 36 M CB 1.593 34.131 32.600 -0.105 0.000 1.626 36 M HN 0.106 nan 8.290 nan 0.000 0.507 37 S N 1.240 116.884 115.700 -0.093 0.000 2.422 37 S HA 0.627 5.102 4.470 0.008 0.000 0.283 37 S C -1.191 173.338 174.600 -0.119 0.000 1.163 37 S CA -0.471 57.681 58.200 -0.079 0.000 1.054 37 S CB -0.083 63.091 63.200 -0.043 0.000 0.967 37 S HN 0.511 nan 8.310 nan 0.000 0.499 38 L N 7.070 128.198 121.223 -0.158 0.000 2.386 38 L HA 0.682 5.027 4.340 0.008 0.000 0.271 38 L C -2.362 174.483 176.870 -0.042 0.000 0.993 38 L CA -1.828 52.864 54.840 -0.247 0.000 0.819 38 L CB 1.688 43.321 42.059 -0.711 0.000 1.294 38 L HN 0.484 nan 8.230 nan 0.000 0.414 39 P HA 0.645 nan 4.420 nan 0.000 0.274 39 P C -0.418 177.048 177.300 0.277 0.000 1.231 39 P CA 0.116 63.292 63.100 0.127 0.000 0.790 39 P CB 0.781 32.521 31.700 0.068 0.000 0.951 40 G N 0.910 109.857 108.800 0.245 0.000 2.661 40 G HA2 -0.119 3.846 3.960 0.008 0.000 0.685 40 G HA3 -0.119 3.846 3.960 0.008 0.000 0.685 40 G C -1.041 173.994 174.900 0.226 0.000 1.298 40 G CA -1.025 44.213 45.100 0.231 0.000 0.855 40 G HN 0.606 nan 8.290 nan 0.000 0.560 41 R N 0.077 120.633 120.500 0.092 0.000 2.410 41 R HA 0.590 4.935 4.340 0.008 0.000 0.288 41 R C 0.658 176.885 176.300 -0.122 0.000 1.051 41 R CA -0.130 55.964 56.100 -0.010 0.000 1.021 41 R CB 1.032 31.293 30.300 -0.066 0.000 1.032 41 R HN 0.700 nan 8.270 nan 0.000 0.481 42 W N 1.044 122.105 121.300 -0.398 0.000 3.307 42 W HA 0.599 5.255 4.660 -0.006 0.000 0.325 42 W C -1.244 175.116 176.519 -0.267 0.000 1.255 42 W CA -1.039 55.978 57.345 -0.547 0.000 1.006 42 W CB 0.607 29.483 29.460 -0.973 0.000 1.608 42 W HN 0.267 nan 8.180 nan 0.000 0.620 43 K N 1.281 121.722 120.400 0.068 0.000 2.498 43 K HA 0.353 4.678 4.320 0.008 0.000 0.254 43 K C -2.787 173.995 176.600 0.304 0.000 0.933 43 K CA -1.745 54.505 56.287 -0.060 0.000 0.806 43 K CB 2.914 35.390 32.500 -0.041 0.000 1.301 43 K HN 0.034 nan 8.250 nan 0.000 0.432 44 P HA 0.197 nan 4.420 nan 0.000 0.281 44 P C -1.112 176.298 177.300 0.183 0.000 1.252 44 P CA -0.184 63.117 63.100 0.335 0.000 0.778 44 P CB 1.331 33.160 31.700 0.215 0.000 0.895 45 K N 2.775 123.283 120.400 0.180 0.000 2.439 45 K HA 0.688 5.013 4.320 0.008 0.000 0.260 45 K C -1.088 175.586 176.600 0.123 0.000 1.032 45 K CA -0.940 55.423 56.287 0.127 0.000 0.882 45 K CB 1.805 34.374 32.500 0.115 0.000 1.420 45 K HN 0.403 nan 8.250 nan 0.000 0.455 46 M N 3.500 123.177 119.600 0.130 0.000 2.271 46 M HA 0.387 4.871 4.480 0.008 0.000 0.285 46 M C -0.780 175.641 176.300 0.202 0.000 1.059 46 M CA -0.793 54.611 55.300 0.174 0.000 0.940 46 M CB 1.716 34.435 32.600 0.197 0.000 1.636 46 M HN 0.577 nan 8.290 nan 0.000 0.460 47 I N -0.613 120.038 120.570 0.134 0.000 2.740 47 I HA 1.074 5.249 4.170 0.008 0.000 0.303 47 I C -0.246 175.709 176.117 -0.270 0.000 1.044 47 I CA -0.755 60.534 61.300 -0.019 0.000 1.064 47 I CB 2.323 40.298 38.000 -0.042 0.000 1.249 47 I HN 0.659 nan 8.210 nan 0.000 0.433 48 G N 1.680 110.069 108.800 -0.684 0.000 2.524 48 G HA2 0.774 4.739 3.960 0.008 0.000 0.310 48 G HA3 0.774 4.739 3.960 0.008 0.000 0.310 48 G C -0.893 173.691 174.900 -0.526 0.000 1.279 48 G CA -0.685 43.750 45.100 -1.107 0.000 0.974 48 G HN 1.111 nan 8.290 nan 0.000 0.484 49 G N -0.346 108.245 108.800 -0.347 0.000 2.827 49 G HA2 0.603 4.568 3.960 0.008 0.000 0.296 49 G HA3 0.603 4.568 3.960 0.008 0.000 0.296 49 G C -0.537 174.284 174.900 -0.131 0.000 1.362 49 G CA -0.643 44.342 45.100 -0.192 0.000 0.809 49 G HN 1.342 nan 8.290 nan 0.000 0.522 50 I N -1.018 119.503 120.570 -0.083 0.000 2.662 50 I HA 0.529 4.704 4.170 0.008 0.000 0.285 50 I C 1.166 177.262 176.117 -0.035 0.000 1.161 50 I CA 1.237 62.507 61.300 -0.049 0.000 1.415 50 I CB 0.582 38.558 38.000 -0.039 0.000 1.385 50 I HN 1.542 nan 8.210 nan 0.000 0.552 51 G N 2.826 111.618 108.800 -0.014 0.000 2.352 51 G HA2 0.290 4.255 3.960 0.008 0.000 0.204 51 G HA3 0.290 4.255 3.960 0.008 0.000 0.204 51 G C 0.523 175.443 174.900 0.033 0.000 1.004 51 G CA -0.356 44.747 45.100 0.005 0.000 0.648 51 G HN 2.139 nan 8.290 nan 0.000 0.491 52 G N -1.209 107.612 108.800 0.034 0.000 2.369 52 G HA2 0.501 4.466 3.960 0.008 0.000 0.307 52 G HA3 0.501 4.466 3.960 0.008 0.000 0.307 52 G C -1.227 173.743 174.900 0.115 0.000 1.327 52 G CA -0.300 44.882 45.100 0.136 0.000 0.963 52 G HN 0.891 nan 8.290 nan 0.000 0.590 53 F N 0.652 120.605 119.950 0.004 0.000 2.404 53 F HA 0.728 5.263 4.527 0.014 0.000 0.339 53 F C 1.105 176.910 175.800 0.009 0.000 1.105 53 F CA -0.795 57.209 58.000 0.007 0.000 1.087 53 F CB 1.657 40.662 39.000 0.009 0.000 1.143 53 F HN 0.569 nan 8.300 nan 0.000 0.491 54 I N 0.150 120.813 120.570 0.155 0.000 2.530 54 I HA 0.525 4.700 4.170 0.008 0.000 0.297 54 I C -0.717 175.460 176.117 0.101 0.000 1.011 54 I CA -1.073 60.286 61.300 0.099 0.000 1.107 54 I CB 1.983 40.010 38.000 0.043 0.000 1.285 54 I HN 0.492 nan 8.210 nan 0.000 0.436 55 K N 6.196 126.647 120.400 0.085 0.000 2.310 55 K HA 0.486 4.811 4.320 0.008 0.000 0.290 55 K C -0.666 175.972 176.600 0.064 0.000 1.077 55 K CA -0.520 55.819 56.287 0.088 0.000 0.922 55 K CB 0.863 33.414 32.500 0.086 0.000 1.057 55 K HN 0.680 nan 8.250 nan 0.000 0.479 56 V N 1.394 121.350 119.914 0.069 0.000 3.019 56 V HA 0.613 4.738 4.120 0.008 0.000 0.317 56 V C -0.647 175.479 176.094 0.053 0.000 1.094 56 V CA -1.254 61.066 62.300 0.033 0.000 1.000 56 V CB 1.645 33.486 31.823 0.031 0.000 1.060 56 V HN 0.706 nan 8.190 nan 0.000 0.443 57 R N 1.860 122.323 120.500 -0.062 0.000 2.265 57 R HA 0.478 4.822 4.340 0.008 0.000 0.319 57 R C -0.393 175.973 176.300 0.110 0.000 1.006 57 R CA -0.348 55.669 56.100 -0.139 0.000 0.880 57 R CB 1.380 31.122 30.300 -0.929 0.000 1.077 57 R HN 0.863 nan 8.270 nan 0.000 0.454 58 Q N 2.930 122.880 119.800 0.249 0.000 2.241 58 Q HA 0.264 4.608 4.340 0.008 0.000 0.254 58 Q C -1.405 174.687 176.000 0.154 0.000 0.917 58 Q CA -0.549 55.381 55.803 0.211 0.000 0.919 58 Q CB 0.993 29.824 28.738 0.156 0.000 1.237 58 Q HN 0.543 nan 8.270 nan 0.000 0.434 59 Y N 1.684 122.048 120.300 0.105 0.000 2.442 59 Y HA 0.299 4.853 4.550 0.006 0.000 0.344 59 Y C -0.774 175.166 175.900 0.067 0.000 0.976 59 Y CA -0.753 57.407 58.100 0.101 0.000 1.040 59 Y CB 2.056 40.553 38.460 0.061 0.000 1.228 59 Y HN 0.672 nan 8.280 nan 0.000 0.451 60 D N 0.625 121.139 120.400 0.191 0.000 2.494 60 D HA 0.273 4.918 4.640 0.008 0.000 0.259 60 D C -0.780 175.589 176.300 0.115 0.000 1.109 60 D CA -0.492 53.581 54.000 0.122 0.000 1.040 60 D CB 0.519 41.365 40.800 0.077 0.000 1.175 60 D HN 0.268 nan 8.370 nan 0.000 0.584 61 Q N -0.008 119.839 119.800 0.079 0.000 2.417 61 Q HA -0.188 4.157 4.340 0.008 0.000 0.368 61 Q C -1.040 175.003 176.000 0.071 0.000 1.359 61 Q CA 0.853 56.695 55.803 0.065 0.000 1.122 61 Q CB -0.953 27.819 28.738 0.057 0.000 1.295 61 Q HN 0.438 nan 8.270 nan 0.000 0.337 62 I N 2.090 122.698 120.570 0.063 0.000 2.410 62 I HA 0.182 4.357 4.170 0.008 0.000 0.286 62 I C 0.164 176.296 176.117 0.025 0.000 1.009 62 I CA -1.043 60.285 61.300 0.046 0.000 1.111 62 I CB 1.407 39.432 38.000 0.042 0.000 1.262 62 I HN 0.213 nan 8.210 nan 0.000 0.443 63 L N 8.352 129.587 121.223 0.019 0.000 2.416 63 L HA 0.495 4.840 4.340 0.008 0.000 0.272 63 L C -0.669 176.204 176.870 0.005 0.000 1.161 63 L CA 0.619 55.467 54.840 0.014 0.000 0.845 63 L CB 0.788 42.855 42.059 0.014 0.000 1.119 63 L HN 0.554 nan 8.230 nan 0.000 0.464 64 I N 3.140 123.715 120.570 0.009 0.000 2.913 64 I HA 0.411 4.586 4.170 0.008 0.000 0.302 64 I C -1.344 174.783 176.117 0.016 0.000 1.246 64 I CA -0.460 60.842 61.300 0.004 0.000 1.010 64 I CB 2.090 40.089 38.000 -0.002 0.000 1.259 64 I HN 0.675 nan 8.210 nan 0.000 0.434 65 E N 7.081 127.291 120.200 0.017 0.000 2.325 65 E HA 0.436 4.791 4.350 0.008 0.000 0.248 65 E C -1.247 175.374 176.600 0.035 0.000 0.912 65 E CA -0.422 55.999 56.400 0.035 0.000 0.782 65 E CB 1.943 31.661 29.700 0.030 0.000 1.264 65 E HN 0.403 nan 8.360 nan 0.000 0.417 66 I N 1.460 122.055 120.570 0.042 0.000 2.365 66 I HA 0.081 4.256 4.170 0.008 0.000 0.291 66 I C 0.620 176.769 176.117 0.053 0.000 1.004 66 I CA -0.723 60.588 61.300 0.018 0.000 1.311 66 I CB 1.161 39.148 38.000 -0.021 0.000 1.401 66 I HN 0.685 nan 8.210 nan 0.000 0.491 67 C N 6.567 125.894 119.300 0.044 0.000 3.139 67 C HA -0.191 4.274 4.460 0.008 0.000 0.246 67 C C 1.685 176.796 174.990 0.202 0.000 1.420 67 C CA 1.064 60.131 59.018 0.081 0.000 2.166 67 C CB -2.599 25.165 27.740 0.039 0.000 1.420 67 C HN 1.283 nan 8.230 nan 0.000 0.484 68 G N -0.406 108.479 108.800 0.142 0.000 2.347 68 G HA2 -0.261 3.704 3.960 0.008 0.000 0.247 68 G HA3 -0.261 3.704 3.960 0.008 0.000 0.247 68 G C -0.134 174.827 174.900 0.101 0.000 1.037 68 G CA 0.634 45.799 45.100 0.109 0.000 0.622 68 G HN 0.821 nan 8.290 nan 0.000 0.521 69 H N 1.682 120.752 119.070 0.001 0.000 2.652 69 H HA 0.612 5.173 4.556 0.008 0.000 0.349 69 H C 0.700 176.028 175.328 0.001 0.000 1.099 69 H CA 0.269 56.318 56.048 0.001 0.000 1.417 69 H CB 0.727 30.491 29.762 0.002 0.000 1.457 69 H HN 0.414 nan 8.280 nan 0.000 0.568 70 K N 1.317 121.778 120.400 0.102 0.000 2.123 70 K HA 0.811 5.136 4.320 0.008 0.000 0.259 70 K C -0.804 175.832 176.600 0.061 0.000 0.960 70 K CA -1.028 55.295 56.287 0.060 0.000 0.872 70 K CB 1.898 34.416 32.500 0.029 0.000 1.079 70 K HN 0.679 nan 8.250 nan 0.000 0.440 71 A N 2.697 125.543 122.820 0.043 0.000 2.512 71 A HA 0.396 4.721 4.320 0.008 0.000 0.294 71 A C -1.128 176.472 177.584 0.027 0.000 1.054 71 A CA -0.726 51.332 52.037 0.036 0.000 0.756 71 A CB 0.655 19.676 19.000 0.035 0.000 1.293 71 A HN 0.684 nan 8.150 nan 0.000 0.395 72 I N 3.047 123.634 120.570 0.027 0.000 2.306 72 I HA 0.562 4.737 4.170 0.008 0.000 0.288 72 I C 0.830 176.965 176.117 0.030 0.000 1.036 72 I CA 0.126 61.442 61.300 0.028 0.000 1.221 72 I CB 1.367 39.383 38.000 0.028 0.000 1.385 72 I HN 0.806 nan 8.210 nan 0.000 0.472 73 G N 3.713 112.532 108.800 0.032 0.000 2.975 73 G HA2 0.479 4.444 3.960 0.008 0.000 0.291 73 G HA3 0.479 4.444 3.960 0.008 0.000 0.291 73 G C -1.079 173.851 174.900 0.049 0.000 1.334 73 G CA -0.368 44.753 45.100 0.036 0.000 0.843 73 G HN 0.301 nan 8.290 nan 0.000 0.548 74 T N 0.543 115.128 114.554 0.052 0.000 2.771 74 T HA 0.515 4.870 4.350 0.008 0.000 0.291 74 T C -0.349 174.392 174.700 0.068 0.000 0.954 74 T CA -0.085 62.059 62.100 0.074 0.000 1.045 74 T CB 1.328 70.236 68.868 0.067 0.000 0.917 74 T HN 0.346 nan 8.240 nan 0.000 0.484 75 V N 4.931 124.901 119.914 0.093 0.000 2.495 75 V HA 0.392 4.516 4.120 0.008 0.000 0.298 75 V C -0.612 175.541 176.094 0.098 0.000 1.031 75 V CA -0.983 61.354 62.300 0.061 0.000 0.871 75 V CB 1.670 33.496 31.823 0.006 0.000 0.988 75 V HN 0.601 nan 8.190 nan 0.000 0.432 76 L N 5.765 127.023 121.223 0.059 0.000 2.275 76 L HA 0.546 4.891 4.340 0.008 0.000 0.288 76 L C -0.093 176.788 176.870 0.017 0.000 1.046 76 L CA -0.035 54.844 54.840 0.065 0.000 0.805 76 L CB 1.632 43.717 42.059 0.043 0.000 1.193 76 L HN 0.416 nan 8.230 nan 0.000 0.426 77 V N 2.854 122.774 119.914 0.011 0.000 2.409 77 V HA 0.969 5.094 4.120 0.008 0.000 0.291 77 V C 0.431 176.482 176.094 -0.071 0.000 1.020 77 V CA -0.337 61.927 62.300 -0.060 0.000 0.848 77 V CB 0.941 32.692 31.823 -0.120 0.000 0.990 77 V HN 0.906 nan 8.190 nan 0.000 0.430 78 G N 4.601 113.366 108.800 -0.058 0.000 2.619 78 G HA2 0.561 4.526 3.960 0.008 0.000 0.305 78 G HA3 0.561 4.526 3.960 0.008 0.000 0.305 78 G C -3.029 171.848 174.900 -0.038 0.000 1.330 78 G CA -0.751 44.320 45.100 -0.048 0.000 0.789 78 G HN 0.387 nan 8.290 nan 0.000 0.487 79 P HA 0.131 nan 4.420 nan 0.000 0.232 79 P C 0.146 177.435 177.300 -0.017 0.000 1.738 79 P CA 0.403 63.492 63.100 -0.019 0.000 0.948 79 P CB -0.317 31.378 31.700 -0.009 0.000 1.943 80 T N 2.181 116.721 114.554 -0.024 0.000 2.817 80 T HA 0.254 4.609 4.350 0.008 0.000 0.293 80 T C -0.837 173.849 174.700 -0.023 0.000 0.964 80 T CA -1.986 60.099 62.100 -0.024 0.000 1.085 80 T CB 0.682 69.534 68.868 -0.028 0.000 0.921 80 T HN 0.083 nan 8.240 nan 0.000 0.502 81 P HA -0.013 nan 4.420 nan 0.000 0.221 81 P C 0.285 177.572 177.300 -0.020 0.000 1.145 81 P CA 0.882 63.971 63.100 -0.019 0.000 0.795 81 P CB -0.139 31.551 31.700 -0.017 0.000 0.775 82 V N -4.306 115.594 119.914 -0.023 0.000 3.048 82 V HA 0.479 4.604 4.120 0.008 0.000 0.303 82 V C -0.841 175.237 176.094 -0.027 0.000 1.214 82 V CA -1.465 60.821 62.300 -0.023 0.000 0.984 82 V CB 1.798 33.608 31.823 -0.022 0.000 1.054 82 V HN -0.190 nan 8.190 nan 0.000 0.430 83 N N 2.683 121.366 118.700 -0.027 0.000 2.458 83 N HA 0.458 5.202 4.740 0.008 0.000 0.258 83 N C -0.740 174.753 175.510 -0.028 0.000 1.219 83 N CA 0.375 53.407 53.050 -0.030 0.000 0.902 83 N CB 1.233 39.702 38.487 -0.030 0.000 1.076 83 N HN 0.744 nan 8.380 nan 0.000 0.455 84 I N 2.830 123.383 120.570 -0.029 0.000 2.466 84 I HA 0.265 4.440 4.170 0.008 0.000 0.289 84 I C -0.408 175.693 176.117 -0.026 0.000 1.026 84 I CA -0.704 60.579 61.300 -0.028 0.000 1.078 84 I CB 1.806 39.788 38.000 -0.030 0.000 1.249 84 I HN 0.169 nan 8.210 nan 0.000 0.429 85 I N 5.627 126.181 120.570 -0.026 0.000 2.306 85 I HA 0.357 4.532 4.170 0.008 0.000 0.288 85 I C 0.840 176.943 176.117 -0.024 0.000 1.036 85 I CA 0.064 61.349 61.300 -0.024 0.000 1.221 85 I CB 0.570 38.555 38.000 -0.026 0.000 1.385 85 I HN 0.607 nan 8.210 nan 0.000 0.472 86 G N 5.721 114.510 108.800 -0.020 0.000 2.557 86 G HA2 0.379 4.344 3.960 0.008 0.000 0.302 86 G HA3 0.379 4.344 3.960 0.008 0.000 0.302 86 G C 0.885 175.776 174.900 -0.015 0.000 1.311 86 G CA -0.532 44.556 45.100 -0.019 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N 0.204 120.696 120.500 -0.014 0.000 2.159 87 R HA -0.130 4.215 4.340 0.008 0.000 0.237 87 R C 2.324 178.622 176.300 -0.003 0.000 1.131 87 R CA 1.366 57.461 56.100 -0.009 0.000 0.982 87 R CB -0.175 30.120 30.300 -0.008 0.000 0.868 87 R HN 0.704 nan 8.270 nan 0.000 0.453 88 N N 1.075 119.775 118.700 -0.000 0.000 2.272 88 N HA -0.193 4.552 4.740 0.008 0.000 0.185 88 N C 1.510 177.024 175.510 0.007 0.000 1.014 88 N CA 1.403 54.456 53.050 0.006 0.000 0.870 88 N CB -0.140 38.354 38.487 0.012 0.000 0.975 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.287 120.937 121.223 0.001 0.000 2.467 89 L HA 0.239 4.584 4.340 0.008 0.000 0.213 89 L C 2.429 179.294 176.870 -0.008 0.000 1.053 89 L CA -0.057 54.784 54.840 0.000 0.000 0.847 89 L CB -0.086 41.972 42.059 -0.002 0.000 1.075 89 L HN -0.041 nan 8.230 nan 0.000 0.479 90 L N 0.416 121.630 121.223 -0.014 0.000 2.127 90 L HA -0.208 4.137 4.340 0.008 0.000 0.211 90 L C 2.727 179.586 176.870 -0.018 0.000 1.089 90 L CA 2.011 56.837 54.840 -0.023 0.000 0.757 90 L CB -0.826 41.220 42.059 -0.023 0.000 0.899 90 L HN 0.484 nan 8.230 nan 0.000 0.434 91 T N -4.027 110.523 114.554 -0.007 0.000 2.904 91 T HA -0.199 4.156 4.350 0.008 0.000 0.267 91 T C 1.735 176.437 174.700 0.005 0.000 1.059 91 T CA 0.778 62.878 62.100 -0.000 0.000 1.137 91 T CB -0.187 68.684 68.868 0.004 0.000 0.879 91 T HN 0.370 nan 8.240 nan 0.000 0.467 92 Q N 0.900 120.705 119.800 0.007 0.000 2.167 92 Q HA 0.107 4.452 4.340 0.008 0.000 0.202 92 Q C 2.237 178.254 176.000 0.029 0.000 0.970 92 Q CA 1.249 57.064 55.803 0.019 0.000 0.855 92 Q CB -0.379 28.372 28.738 0.022 0.000 0.911 92 Q HN 0.842 nan 8.270 nan 0.000 0.438 93 I N -3.617 116.956 120.570 0.004 0.000 3.810 93 I HA 0.348 4.523 4.170 0.008 0.000 0.322 93 I C 0.597 176.700 176.117 -0.024 0.000 1.288 93 I CA 0.247 61.539 61.300 -0.013 0.000 1.143 93 I CB -0.298 37.611 38.000 -0.151 0.000 1.012 93 I HN 0.080 nan 8.210 nan 0.000 0.423 94 G N 2.079 110.878 108.800 -0.001 0.000 2.359 94 G HA2 -0.307 3.658 3.960 0.008 0.000 0.298 94 G HA3 -0.307 3.658 3.960 0.008 0.000 0.298 94 G C 0.013 174.904 174.900 -0.016 0.000 1.030 94 G CA 0.210 45.312 45.100 0.003 0.000 1.149 94 G HN 0.651 nan 8.290 nan 0.000 0.512 95 C N 1.609 120.893 119.300 -0.027 0.000 2.401 95 C HA 0.912 5.377 4.460 0.008 0.000 0.365 95 C C 0.949 175.934 174.990 -0.009 0.000 1.250 95 C CA 0.548 59.549 59.018 -0.029 0.000 2.131 95 C CB 0.295 28.010 27.740 -0.042 0.000 2.445 95 C HN 0.961 nan 8.230 nan 0.000 0.550 96 T N 4.705 119.259 114.554 -0.001 0.000 2.907 96 T HA 0.569 4.923 4.350 0.008 0.000 0.292 96 T C -0.973 173.743 174.700 0.027 0.000 1.043 96 T CA -0.729 61.380 62.100 0.014 0.000 1.003 96 T CB 1.473 70.350 68.868 0.016 0.000 1.084 96 T HN 0.463 nan 8.240 nan 0.000 0.483 97 L N 2.767 124.019 121.223 0.048 0.000 2.277 97 L HA 0.521 4.866 4.340 0.008 0.000 0.284 97 L C -1.055 175.897 176.870 0.137 0.000 1.028 97 L CA -0.547 54.343 54.840 0.083 0.000 0.835 97 L CB 0.070 42.179 42.059 0.084 0.000 1.215 97 L HN 0.608 nan 8.230 nan 0.000 0.425 98 N N 5.364 124.138 118.700 0.124 0.000 2.476 98 N HA 0.626 5.371 4.740 0.008 0.000 0.257 98 N C -0.870 174.745 175.510 0.175 0.000 0.970 98 N CA -0.310 52.800 53.050 0.100 0.000 0.938 98 N CB 1.121 39.632 38.487 0.039 0.000 1.144 98 N HN 0.397 nan 8.380 nan 0.000 0.500 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.532 4.527 0.009 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574