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 2aoj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 1.053 120.861 119.800 0.014 0.000 2.381 2 Q HA 0.605 4.944 4.340 -0.001 0.000 0.263 2 Q C -1.180 174.828 176.000 0.013 0.000 1.030 2 Q CA -0.419 55.390 55.803 0.009 0.000 0.772 2 Q CB 0.545 29.292 28.738 0.015 0.000 1.232 2 Q HN 0.350 nan 8.270 nan 0.000 0.476 3 I N 4.384 124.955 120.570 0.002 0.000 2.304 3 I HA 0.210 4.380 4.170 -0.001 0.000 0.291 3 I C 0.753 176.860 176.117 -0.017 0.000 1.018 3 I CA -0.582 60.719 61.300 0.003 0.000 1.260 3 I CB 1.279 39.276 38.000 -0.005 0.000 1.390 3 I HN 0.655 nan 8.210 nan 0.000 0.475 4 T N 3.849 118.399 114.554 -0.005 0.000 2.788 4 T HA 0.401 4.751 4.350 -0.001 0.000 0.287 4 T C 0.472 175.103 174.700 -0.115 0.000 1.007 4 T CA -0.526 61.524 62.100 -0.084 0.000 1.005 4 T CB 1.314 70.174 68.868 -0.013 0.000 1.012 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.090 120.959 121.223 -0.290 0.000 3.066 5 L HA 0.322 4.662 4.340 -0.001 0.000 0.265 5 L C 1.095 177.862 176.870 -0.171 0.000 1.232 5 L CA -0.570 54.149 54.840 -0.201 0.000 1.031 5 L CB -0.152 41.773 42.059 -0.224 0.000 1.379 5 L HN 0.789 nan 8.230 nan 0.000 0.563 6 W N 1.757 123.053 121.300 -0.007 0.000 2.392 6 W HA -0.117 4.542 4.660 -0.001 0.000 0.279 6 W C 1.424 177.939 176.519 -0.008 0.000 1.225 6 W CA 0.461 57.802 57.345 -0.008 0.000 1.233 6 W CB 0.148 29.605 29.460 -0.005 0.000 1.122 6 W HN 0.115 nan 8.180 nan 0.000 0.561 7 K N 0.200 120.716 120.400 0.195 0.000 2.395 7 K HA 0.508 4.827 4.320 -0.001 0.000 0.245 7 K C -0.318 176.314 176.600 0.053 0.000 1.017 7 K CA -0.972 55.380 56.287 0.110 0.000 0.852 7 K CB 1.050 33.610 32.500 0.100 0.000 1.311 7 K HN -0.222 nan 8.250 nan 0.000 0.452 8 R N 1.391 121.912 120.500 0.035 0.000 2.522 8 R HA 0.075 4.415 4.340 -0.001 0.000 0.284 8 R C -1.916 174.392 176.300 0.013 0.000 1.032 8 R CA -1.238 54.870 56.100 0.014 0.000 1.049 8 R CB 0.040 30.346 30.300 0.010 0.000 0.956 8 R HN 0.461 nan 8.270 nan 0.000 0.422 9 P HA 0.058 nan 4.420 nan 0.000 0.244 9 P C -0.779 176.521 177.300 0.001 0.000 1.769 9 P CA 0.227 63.327 63.100 -0.000 0.000 1.102 9 P CB 0.124 31.816 31.700 -0.013 0.000 1.937 10 L N 3.129 124.357 121.223 0.008 0.000 2.307 10 L HA 0.544 4.884 4.340 -0.001 0.000 0.282 10 L C 0.865 177.740 176.870 0.010 0.000 1.051 10 L CA -0.859 53.986 54.840 0.007 0.000 0.804 10 L CB 1.689 43.753 42.059 0.009 0.000 1.197 10 L HN 0.111 nan 8.230 nan 0.000 0.431 11 V N -0.900 119.019 119.914 0.008 0.000 3.160 11 V HA 0.613 4.732 4.120 -0.001 0.000 0.310 11 V C -0.172 175.929 176.094 0.012 0.000 1.181 11 V CA -0.656 61.652 62.300 0.013 0.000 1.047 11 V CB 1.936 33.768 31.823 0.016 0.000 1.068 11 V HN 0.631 nan 8.190 nan 0.000 0.441 12 T N 3.813 118.376 114.554 0.016 0.000 2.856 12 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 12 T C -0.045 174.664 174.700 0.015 0.000 0.980 12 T CA 0.114 62.221 62.100 0.013 0.000 1.091 12 T CB 0.532 69.407 68.868 0.012 0.000 0.936 12 T HN 0.966 nan 8.240 nan 0.000 0.503 13 I N -0.271 120.304 120.570 0.009 0.000 2.846 13 I HA 0.796 4.966 4.170 -0.001 0.000 0.307 13 I C -0.732 175.387 176.117 0.003 0.000 1.053 13 I CA -1.321 59.984 61.300 0.009 0.000 1.050 13 I CB 2.214 40.218 38.000 0.006 0.000 1.239 13 I HN 0.327 nan 8.210 nan 0.000 0.439 14 K N 5.266 125.668 120.400 0.003 0.000 2.358 14 K HA 0.711 5.030 4.320 -0.001 0.000 0.260 14 K C -1.601 174.994 176.600 -0.008 0.000 0.956 14 K CA -0.635 55.650 56.287 -0.004 0.000 0.834 14 K CB 1.768 34.266 32.500 -0.002 0.000 1.102 14 K HN 0.786 nan 8.250 nan 0.000 0.431 15 I N 2.662 123.221 120.570 -0.018 0.000 2.644 15 I HA 0.367 4.537 4.170 -0.001 0.000 0.291 15 I C 0.255 176.347 176.117 -0.041 0.000 1.180 15 I CA -0.060 61.224 61.300 -0.028 0.000 1.040 15 I CB 1.752 39.733 38.000 -0.032 0.000 1.255 15 I HN 0.833 nan 8.210 nan 0.000 0.422 16 G N 4.682 113.454 108.800 -0.047 0.000 2.321 16 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.287 16 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.287 16 G C 1.046 175.922 174.900 -0.040 0.000 1.018 16 G CA 0.602 45.668 45.100 -0.056 0.000 0.855 16 G HN 2.134 nan 8.290 nan 0.000 0.507 17 G N -2.206 106.577 108.800 -0.028 0.000 2.159 17 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.256 17 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.256 17 G C 0.156 175.044 174.900 -0.020 0.000 0.977 17 G CA 1.059 46.146 45.100 -0.021 0.000 0.652 17 G HN 1.225 nan 8.290 nan 0.000 0.531 18 Q N -0.503 119.283 119.800 -0.023 0.000 2.342 18 Q HA 0.693 5.033 4.340 -0.001 0.000 0.267 18 Q C 0.053 176.043 176.000 -0.016 0.000 1.038 18 Q CA -0.879 54.911 55.803 -0.021 0.000 0.832 18 Q CB 2.065 30.787 28.738 -0.027 0.000 1.323 18 Q HN 0.302 nan 8.270 nan 0.000 0.448 19 L N 2.319 123.535 121.223 -0.012 0.000 2.331 19 L HA 0.433 4.773 4.340 -0.001 0.000 0.278 19 L C -0.046 176.818 176.870 -0.009 0.000 1.106 19 L CA 0.024 54.859 54.840 -0.009 0.000 0.824 19 L CB 0.423 42.478 42.059 -0.006 0.000 1.142 19 L HN 0.431 nan 8.230 nan 0.000 0.443 20 K N 2.364 122.760 120.400 -0.008 0.000 2.482 20 K HA 0.462 4.781 4.320 -0.001 0.000 0.257 20 K C -1.196 175.402 176.600 -0.004 0.000 0.969 20 K CA -1.022 55.261 56.287 -0.008 0.000 0.842 20 K CB 2.484 34.977 32.500 -0.012 0.000 1.359 20 K HN 0.382 nan 8.250 nan 0.000 0.441 21 E N 0.787 120.985 120.200 -0.003 0.000 2.231 21 E HA 0.586 4.935 4.350 -0.001 0.000 0.277 21 E C -1.002 175.597 176.600 -0.002 0.000 0.999 21 E CA -0.563 55.837 56.400 -0.001 0.000 0.827 21 E CB 1.968 31.669 29.700 0.001 0.000 1.101 21 E HN 0.661 nan 8.360 nan 0.000 0.393 22 A N 2.228 125.048 122.820 -0.000 0.000 2.587 22 A HA 0.529 4.849 4.320 -0.001 0.000 0.293 22 A C -1.574 176.009 177.584 -0.002 0.000 1.087 22 A CA -0.729 51.307 52.037 -0.002 0.000 0.692 22 A CB 1.277 20.276 19.000 -0.003 0.000 1.291 22 A HN 0.413 nan 8.150 nan 0.000 0.407 23 L N 1.492 122.712 121.223 -0.005 0.000 2.275 23 L HA 0.571 4.910 4.340 -0.001 0.000 0.288 23 L C -0.760 176.104 176.870 -0.010 0.000 1.046 23 L CA -0.269 54.566 54.840 -0.007 0.000 0.805 23 L CB 0.700 42.754 42.059 -0.009 0.000 1.193 23 L HN 0.578 nan 8.230 nan 0.000 0.426 24 L N 5.171 126.387 121.223 -0.011 0.000 2.385 24 L HA 0.279 4.619 4.340 -0.001 0.000 0.281 24 L C -0.369 176.490 176.870 -0.018 0.000 1.106 24 L CA 0.029 54.860 54.840 -0.015 0.000 0.856 24 L CB 0.261 42.309 42.059 -0.019 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 2.099 122.489 120.400 -0.017 0.000 2.446 25 D HA 0.102 4.742 4.640 -0.001 0.000 0.251 25 D C 1.162 177.450 176.300 -0.019 0.000 1.137 25 D CA -0.322 53.666 54.000 -0.020 0.000 0.890 25 D CB 1.540 42.328 40.800 -0.019 0.000 1.071 25 D HN 0.587 nan 8.370 nan 0.000 0.528 26 T N -0.297 114.244 114.554 -0.021 0.000 3.007 26 T HA 0.020 4.370 4.350 -0.001 0.000 0.270 26 T C 1.570 176.260 174.700 -0.017 0.000 1.107 26 T CA 0.610 62.701 62.100 -0.016 0.000 1.118 26 T CB 0.115 68.975 68.868 -0.014 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.457 109.244 108.800 -0.022 0.000 3.233 27 G HA2 0.546 4.505 3.960 -0.001 0.000 0.227 27 G HA3 0.546 4.505 3.960 -0.001 0.000 0.227 27 G C 0.288 175.173 174.900 -0.025 0.000 1.175 27 G CA -0.042 45.043 45.100 -0.025 0.000 0.781 27 G HN 0.795 nan 8.290 nan 0.000 0.542 28 A N 0.186 122.994 122.820 -0.021 0.000 2.303 28 A HA 0.554 4.874 4.320 -0.001 0.000 0.320 28 A C 0.577 178.155 177.584 -0.012 0.000 1.192 28 A CA -0.514 51.512 52.037 -0.019 0.000 0.821 28 A CB 1.060 20.050 19.000 -0.017 0.000 1.188 28 A HN 0.030 nan 8.150 nan 0.000 0.492 29 D N 0.867 121.261 120.400 -0.010 0.000 2.144 29 D HA -0.040 4.600 4.640 -0.001 0.000 0.200 29 D C 0.046 176.348 176.300 0.004 0.000 0.978 29 D CA 1.583 55.582 54.000 -0.001 0.000 0.833 29 D CB 0.288 41.089 40.800 0.002 0.000 0.961 29 D HN 0.647 nan 8.370 nan 0.000 0.470 30 D N -0.738 119.665 120.400 0.005 0.000 2.450 30 D HA 0.251 4.891 4.640 -0.001 0.000 0.238 30 D C -0.432 175.874 176.300 0.010 0.000 1.020 30 D CA -0.367 53.641 54.000 0.013 0.000 1.010 30 D CB 1.719 42.531 40.800 0.020 0.000 1.342 30 D HN -0.268 nan 8.370 nan 0.000 0.530 31 T N 0.670 115.235 114.554 0.017 0.000 2.744 31 T HA 0.445 4.795 4.350 -0.001 0.000 0.291 31 T C -0.195 174.517 174.700 0.019 0.000 0.957 31 T CA -0.455 61.654 62.100 0.015 0.000 1.002 31 T CB 0.821 69.700 68.868 0.018 0.000 0.919 31 T HN 0.059 nan 8.240 nan 0.000 0.468 32 V N 5.498 125.419 119.914 0.011 0.000 2.525 32 V HA 0.526 4.646 4.120 -0.001 0.000 0.299 32 V C -0.684 175.412 176.094 0.003 0.000 1.034 32 V CA -0.947 61.360 62.300 0.011 0.000 0.863 32 V CB 1.665 33.491 31.823 0.005 0.000 0.999 32 V HN 0.707 nan 8.190 nan 0.000 0.423 33 I N 3.394 123.965 120.570 0.002 0.000 2.569 33 I HA 0.434 4.603 4.170 -0.001 0.000 0.296 33 I C 0.621 176.729 176.117 -0.015 0.000 1.028 33 I CA -0.688 60.606 61.300 -0.010 0.000 1.082 33 I CB 2.141 40.130 38.000 -0.019 0.000 1.264 33 I HN 0.902 nan 8.210 nan 0.000 0.429 34 E N 4.639 124.828 120.200 -0.019 0.000 2.442 34 E HA 0.012 4.362 4.350 -0.001 0.000 0.260 34 E C -0.528 176.053 176.600 -0.031 0.000 1.148 34 E CA -0.491 55.896 56.400 -0.022 0.000 0.976 34 E CB 0.595 30.283 29.700 -0.019 0.000 0.967 34 E HN 0.319 nan 8.360 nan 0.000 0.454 35 E N 1.343 121.523 120.200 -0.033 0.000 2.652 35 E HA -0.024 4.326 4.350 -0.001 0.000 0.255 35 E C 0.091 176.661 176.600 -0.050 0.000 0.952 35 E CA 0.873 57.246 56.400 -0.044 0.000 0.947 35 E CB 0.068 29.744 29.700 -0.040 0.000 0.912 35 E HN 0.512 nan 8.360 nan 0.000 0.489 36 M N -0.536 119.022 119.600 -0.069 0.000 2.732 36 M HA 0.406 4.886 4.480 -0.001 0.000 0.272 36 M C -0.871 175.359 176.300 -0.116 0.000 1.203 36 M CA -0.840 54.411 55.300 -0.082 0.000 0.841 36 M CB 1.757 34.306 32.600 -0.084 0.000 1.685 36 M HN -0.031 nan 8.290 nan 0.000 0.492 37 S N 1.559 117.193 115.700 -0.109 0.000 2.562 37 S HA 0.810 5.280 4.470 -0.001 0.000 0.275 37 S C -0.700 173.763 174.600 -0.229 0.000 1.281 37 S CA -0.652 57.467 58.200 -0.135 0.000 1.045 37 S CB 0.676 63.835 63.200 -0.068 0.000 0.962 37 S HN 0.509 nan 8.310 nan 0.000 0.503 38 L N 3.551 124.540 121.223 -0.390 0.000 2.371 38 L HA 0.563 4.902 4.340 -0.001 0.000 0.262 38 L C -2.218 174.487 176.870 -0.276 0.000 1.006 38 L CA -2.157 52.387 54.840 -0.494 0.000 0.818 38 L CB 2.175 43.636 42.059 -0.996 0.000 1.354 38 L HN 0.433 nan 8.230 nan 0.000 0.415 39 P HA 0.462 nan 4.420 nan 0.000 0.277 39 P C -0.084 177.337 177.300 0.203 0.000 1.240 39 P CA 0.184 63.317 63.100 0.055 0.000 0.798 39 P CB 1.415 33.133 31.700 0.031 0.000 0.979 40 G N 1.036 109.980 108.800 0.239 0.000 2.631 40 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.504 40 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.504 40 G C -0.826 174.251 174.900 0.294 0.000 1.306 40 G CA -0.922 44.319 45.100 0.234 0.000 0.897 40 G HN 0.680 nan 8.290 nan 0.000 0.520 41 R N -0.216 120.375 120.500 0.150 0.000 2.679 41 R HA 0.600 4.940 4.340 -0.001 0.000 0.269 41 R C 0.510 176.805 176.300 -0.008 0.000 1.076 41 R CA 0.534 56.643 56.100 0.014 0.000 1.160 41 R CB 0.579 30.834 30.300 -0.075 0.000 1.054 41 R HN 0.744 nan 8.270 nan 0.000 0.507 42 W N 0.472 121.625 121.300 -0.246 0.000 3.047 42 W HA 0.525 5.185 4.660 0.001 0.000 0.341 42 W C -1.543 174.827 176.519 -0.249 0.000 1.225 42 W CA -1.129 55.945 57.345 -0.451 0.000 1.150 42 W CB 0.851 29.715 29.460 -0.994 0.000 1.470 42 W HN 0.540 nan 8.180 nan 0.000 0.578 43 K N 1.366 121.828 120.400 0.103 0.000 2.469 43 K HA 0.610 4.930 4.320 -0.001 0.000 0.254 43 K C -2.917 173.874 176.600 0.319 0.000 0.939 43 K CA -1.734 54.580 56.287 0.045 0.000 0.812 43 K CB 2.867 35.345 32.500 -0.037 0.000 1.301 43 K HN 0.036 nan 8.250 nan 0.000 0.433 44 P HA 0.184 nan 4.420 nan 0.000 0.278 44 P C -1.450 175.928 177.300 0.129 0.000 1.238 44 P CA -0.304 62.953 63.100 0.263 0.000 0.794 44 P CB 1.184 33.025 31.700 0.234 0.000 0.955 45 K N 2.029 122.493 120.400 0.105 0.000 2.532 45 K HA 0.530 4.850 4.320 -0.001 0.000 0.265 45 K C -0.940 175.714 176.600 0.090 0.000 0.948 45 K CA -0.737 55.600 56.287 0.083 0.000 0.842 45 K CB 1.588 34.135 32.500 0.078 0.000 1.392 45 K HN 0.298 nan 8.250 nan 0.000 0.436 46 M N 5.350 125.013 119.600 0.104 0.000 2.205 46 M HA 0.399 4.878 4.480 -0.001 0.000 0.344 46 M C -0.333 176.115 176.300 0.247 0.000 1.085 46 M CA -0.703 54.698 55.300 0.169 0.000 1.001 46 M CB 0.791 33.462 32.600 0.118 0.000 1.626 46 M HN 0.617 nan 8.290 nan 0.000 0.442 47 I N -0.271 120.437 120.570 0.231 0.000 2.646 47 I HA 0.980 5.150 4.170 -0.001 0.000 0.299 47 I C -0.015 176.071 176.117 -0.052 0.000 1.036 47 I CA -0.781 60.594 61.300 0.126 0.000 1.074 47 I CB 2.207 40.233 38.000 0.044 0.000 1.258 47 I HN 0.617 nan 8.210 nan 0.000 0.430 48 G N 2.101 110.673 108.800 -0.381 0.000 2.454 48 G HA2 0.802 4.761 3.960 -0.001 0.000 0.329 48 G HA3 0.802 4.761 3.960 -0.001 0.000 0.329 48 G C -0.659 173.981 174.900 -0.434 0.000 1.177 48 G CA -0.552 43.993 45.100 -0.925 0.000 0.951 48 G HN 1.125 nan 8.290 nan 0.000 0.485 49 G N -0.941 107.631 108.800 -0.380 0.000 2.731 49 G HA2 0.470 4.429 3.960 -0.001 0.000 0.309 49 G HA3 0.470 4.429 3.960 -0.001 0.000 0.309 49 G C -0.985 173.814 174.900 -0.168 0.000 1.273 49 G CA -0.917 44.061 45.100 -0.203 0.000 0.798 49 G HN 0.694 nan 8.290 nan 0.000 0.509 50 I N 1.310 121.818 120.570 -0.104 0.000 2.618 50 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 50 I C 1.526 177.604 176.117 -0.065 0.000 1.146 50 I CA 2.113 63.369 61.300 -0.074 0.000 1.425 50 I CB 0.994 38.963 38.000 -0.051 0.000 1.383 50 I HN 1.248 nan 8.210 nan 0.000 0.562 51 G N 3.624 112.396 108.800 -0.047 0.000 2.258 51 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.233 51 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.233 51 G C 0.493 175.382 174.900 -0.018 0.000 1.006 51 G CA -0.241 44.843 45.100 -0.027 0.000 0.620 51 G HN 1.547 nan 8.290 nan 0.000 0.511 52 G N -1.198 107.563 108.800 -0.064 0.000 2.265 52 G HA2 0.434 4.393 3.960 -0.001 0.000 0.246 52 G HA3 0.434 4.393 3.960 -0.001 0.000 0.246 52 G C -0.703 174.107 174.900 -0.151 0.000 1.299 52 G CA -0.118 44.979 45.100 -0.004 0.000 1.117 52 G HN 1.070 nan 8.290 nan 0.000 0.485 53 F N 0.828 120.779 119.950 0.003 0.000 2.507 53 F HA 0.834 5.360 4.527 -0.001 0.000 0.327 53 F C 0.936 176.738 175.800 0.004 0.000 1.068 53 F CA -0.464 57.538 58.000 0.004 0.000 0.965 53 F CB 1.890 40.894 39.000 0.006 0.000 1.192 53 F HN 0.644 nan 8.300 nan 0.000 0.476 54 I N -0.944 119.731 120.570 0.176 0.000 2.828 54 I HA 0.569 4.739 4.170 -0.001 0.000 0.302 54 I C -1.138 175.048 176.117 0.114 0.000 1.101 54 I CA -1.148 60.218 61.300 0.111 0.000 1.031 54 I CB 2.216 40.246 38.000 0.051 0.000 1.231 54 I HN 0.438 nan 8.210 nan 0.000 0.427 55 K N 3.776 124.222 120.400 0.077 0.000 2.234 55 K HA 0.661 4.981 4.320 -0.001 0.000 0.282 55 K C -0.758 175.863 176.600 0.035 0.000 1.039 55 K CA -0.555 55.769 56.287 0.062 0.000 0.928 55 K CB 1.402 33.931 32.500 0.048 0.000 1.039 55 K HN 0.663 nan 8.250 nan 0.000 0.470 56 V N 0.617 120.552 119.914 0.035 0.000 3.141 56 V HA 0.614 4.734 4.120 -0.001 0.000 0.312 56 V C -0.971 175.113 176.094 -0.017 0.000 1.157 56 V CA -1.305 60.997 62.300 0.003 0.000 1.041 56 V CB 1.788 33.626 31.823 0.026 0.000 1.071 56 V HN 0.741 nan 8.190 nan 0.000 0.441 57 R N 1.369 121.816 120.500 -0.088 0.000 2.294 57 R HA 0.482 4.821 4.340 -0.001 0.000 0.319 57 R C -0.666 175.609 176.300 -0.042 0.000 0.984 57 R CA -0.420 55.574 56.100 -0.176 0.000 0.861 57 R CB 1.742 31.664 30.300 -0.629 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.455 123.262 119.800 0.011 0.000 2.303 58 Q HA 0.206 4.545 4.340 -0.001 0.000 0.257 58 Q C -1.427 174.543 176.000 -0.051 0.000 0.941 58 Q CA -0.412 55.415 55.803 0.039 0.000 0.931 58 Q CB 0.718 29.493 28.738 0.062 0.000 1.215 58 Q HN 0.497 nan 8.270 nan 0.000 0.437 59 Y N 2.158 122.528 120.300 0.116 0.000 2.377 59 Y HA 0.330 4.879 4.550 -0.001 0.000 0.339 59 Y C -0.203 175.743 175.900 0.076 0.000 1.011 59 Y CA -0.777 57.393 58.100 0.115 0.000 1.093 59 Y CB 1.597 40.108 38.460 0.085 0.000 1.201 59 Y HN 0.619 nan 8.280 nan 0.000 0.455 60 D N 1.049 121.574 120.400 0.208 0.000 2.326 60 D HA 0.245 4.885 4.640 -0.001 0.000 0.251 60 D C -0.505 175.866 176.300 0.119 0.000 1.023 60 D CA -0.456 53.623 54.000 0.131 0.000 0.966 60 D CB 1.197 42.048 40.800 0.085 0.000 1.156 60 D HN 0.535 nan 8.370 nan 0.000 0.494 61 Q N -0.376 119.473 119.800 0.081 0.000 2.451 61 Q HA -0.161 4.179 4.340 -0.001 0.000 0.305 61 Q C -0.715 175.320 176.000 0.059 0.000 1.345 61 Q CA 0.395 56.235 55.803 0.061 0.000 0.854 61 Q CB -0.764 28.006 28.738 0.054 0.000 1.162 61 Q HN 0.311 nan 8.270 nan 0.000 0.440 62 I N 0.905 121.510 120.570 0.059 0.000 2.385 62 I HA 0.326 4.496 4.170 -0.001 0.000 0.294 62 I C 0.788 176.920 176.117 0.024 0.000 0.988 62 I CA -0.564 60.758 61.300 0.037 0.000 1.265 62 I CB 1.118 39.136 38.000 0.031 0.000 1.388 62 I HN 0.183 nan 8.210 nan 0.000 0.480 63 I N 6.619 127.197 120.570 0.014 0.000 2.331 63 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 63 I C 0.025 176.146 176.117 0.007 0.000 0.998 63 I CA -0.310 60.997 61.300 0.013 0.000 1.267 63 I CB 1.035 39.042 38.000 0.011 0.000 1.386 63 I HN 0.284 nan 8.210 nan 0.000 0.476 64 I N 5.402 125.979 120.570 0.013 0.000 2.569 64 I HA 0.325 4.494 4.170 -0.001 0.000 0.296 64 I C -0.197 175.932 176.117 0.020 0.000 1.028 64 I CA -0.686 60.620 61.300 0.011 0.000 1.082 64 I CB 2.250 40.256 38.000 0.010 0.000 1.264 64 I HN 0.595 nan 8.210 nan 0.000 0.429 65 E N 6.175 126.386 120.200 0.018 0.000 2.146 65 E HA 0.506 4.855 4.350 -0.001 0.000 0.282 65 E C -1.265 175.359 176.600 0.041 0.000 0.989 65 E CA -0.494 55.924 56.400 0.030 0.000 0.799 65 E CB 1.116 30.826 29.700 0.017 0.000 1.088 65 E HN 0.432 nan 8.360 nan 0.000 0.397 66 I N 4.146 124.758 120.570 0.070 0.000 2.382 66 I HA 0.314 4.484 4.170 -0.001 0.000 0.285 66 I C 0.332 176.517 176.117 0.114 0.000 1.007 66 I CA -0.571 60.768 61.300 0.066 0.000 1.142 66 I CB 1.661 39.687 38.000 0.044 0.000 1.289 66 I HN 0.794 nan 8.210 nan 0.000 0.453 67 A N 4.947 127.818 122.820 0.084 0.000 2.596 67 A HA -0.102 4.217 4.320 -0.001 0.000 0.300 67 A C 1.491 179.171 177.584 0.161 0.000 1.495 67 A CA 1.090 53.189 52.037 0.102 0.000 0.769 67 A CB -1.744 17.311 19.000 0.092 0.000 1.047 67 A HN 1.744 nan 8.150 nan 0.000 0.436 68 G N -2.447 106.406 108.800 0.089 0.000 2.194 68 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.236 68 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.236 68 G C -0.123 174.716 174.900 -0.101 0.000 0.987 68 G CA 0.722 45.817 45.100 -0.009 0.000 0.635 68 G HN 1.638 nan 8.290 nan 0.000 0.520 69 H N 1.140 120.211 119.070 0.001 0.000 2.511 69 H HA 0.562 5.117 4.556 -0.001 0.000 0.328 69 H C 0.288 175.617 175.328 0.002 0.000 1.044 69 H CA -0.460 55.589 56.048 0.002 0.000 1.212 69 H CB 1.032 30.795 29.762 0.002 0.000 1.428 69 H HN 0.176 nan 8.280 nan 0.000 0.483 70 K N 2.128 122.576 120.400 0.080 0.000 2.270 70 K HA 0.687 5.007 4.320 -0.001 0.000 0.276 70 K C -0.472 176.163 176.600 0.059 0.000 1.023 70 K CA -0.472 55.846 56.287 0.053 0.000 0.955 70 K CB 1.236 33.751 32.500 0.025 0.000 0.975 70 K HN 0.646 nan 8.250 nan 0.000 0.471 71 A N 2.881 125.727 122.820 0.043 0.000 2.606 71 A HA 0.671 4.991 4.320 -0.001 0.000 0.293 71 A C -1.607 175.994 177.584 0.028 0.000 1.082 71 A CA -0.772 51.287 52.037 0.036 0.000 0.685 71 A CB 1.292 20.313 19.000 0.035 0.000 1.284 71 A HN 0.748 nan 8.150 nan 0.000 0.408 72 I N 0.388 120.974 120.570 0.026 0.000 2.647 72 I HA 0.778 4.947 4.170 -0.001 0.000 0.295 72 I C 0.160 176.294 176.117 0.029 0.000 1.078 72 I CA 0.318 61.634 61.300 0.027 0.000 1.048 72 I CB 2.136 40.151 38.000 0.026 0.000 1.239 72 I HN 1.316 nan 8.210 nan 0.000 0.421 73 G N 3.600 112.421 108.800 0.034 0.000 2.335 73 G HA2 0.196 4.155 3.960 -0.001 0.000 0.291 73 G HA3 0.196 4.155 3.960 -0.001 0.000 0.291 73 G C -1.332 173.599 174.900 0.053 0.000 1.261 73 G CA -0.584 44.540 45.100 0.039 0.000 0.871 73 G HN 0.463 nan 8.290 nan 0.000 0.491 74 T N 0.221 114.809 114.554 0.056 0.000 2.869 74 T HA 0.545 4.895 4.350 -0.001 0.000 0.295 74 T C -0.203 174.543 174.700 0.078 0.000 0.987 74 T CA 0.014 62.160 62.100 0.077 0.000 1.109 74 T CB 1.313 70.221 68.868 0.067 0.000 0.932 74 T HN 0.647 nan 8.240 nan 0.000 0.518 75 V N 4.651 124.632 119.914 0.112 0.000 2.588 75 V HA 0.464 4.583 4.120 -0.001 0.000 0.304 75 V C -0.363 175.822 176.094 0.151 0.000 1.042 75 V CA -0.927 61.433 62.300 0.100 0.000 0.877 75 V CB 1.827 33.690 31.823 0.067 0.000 0.996 75 V HN 0.701 nan 8.190 nan 0.000 0.425 76 L N 4.581 125.866 121.223 0.103 0.000 2.309 76 L HA 0.719 5.058 4.340 -0.001 0.000 0.282 76 L C -0.732 176.187 176.870 0.081 0.000 1.036 76 L CA -0.816 54.085 54.840 0.102 0.000 0.806 76 L CB 1.838 43.934 42.059 0.063 0.000 1.220 76 L HN 0.336 nan 8.230 nan 0.000 0.429 77 V N 1.941 121.908 119.914 0.089 0.000 2.487 77 V HA 0.940 5.059 4.120 -0.001 0.000 0.298 77 V C 0.319 176.410 176.094 -0.005 0.000 1.028 77 V CA -0.245 62.078 62.300 0.039 0.000 0.860 77 V CB 1.342 33.199 31.823 0.058 0.000 0.991 77 V HN 1.019 nan 8.190 nan 0.000 0.427 78 G N 5.047 113.838 108.800 -0.015 0.000 2.340 78 G HA2 0.442 4.402 3.960 -0.001 0.000 0.299 78 G HA3 0.442 4.402 3.960 -0.001 0.000 0.299 78 G C -3.162 171.729 174.900 -0.015 0.000 1.291 78 G CA -0.527 44.560 45.100 -0.022 0.000 0.841 78 G HN 0.391 nan 8.290 nan 0.000 0.500 79 P HA 0.190 nan 4.420 nan 0.000 0.226 79 P C 0.221 177.518 177.300 -0.005 0.000 1.783 79 P CA 0.282 63.377 63.100 -0.008 0.000 0.980 79 P CB -0.102 31.596 31.700 -0.004 0.000 1.967 80 T N 2.044 116.593 114.554 -0.007 0.000 2.897 80 T HA 0.273 4.623 4.350 -0.001 0.000 0.294 80 T C -1.063 173.631 174.700 -0.010 0.000 1.004 80 T CA -1.718 60.377 62.100 -0.009 0.000 1.106 80 T CB 0.566 69.429 68.868 -0.009 0.000 0.949 80 T HN 0.078 nan 8.240 nan 0.000 0.520 81 P HA 0.173 nan 4.420 nan 0.000 0.233 81 P C -0.032 177.263 177.300 -0.009 0.000 1.167 81 P CA 0.272 63.366 63.100 -0.009 0.000 0.770 81 P CB 0.212 31.906 31.700 -0.009 0.000 0.837 82 V N 0.112 120.020 119.914 -0.010 0.000 2.932 82 V HA 0.339 4.459 4.120 -0.001 0.000 0.307 82 V C -1.391 174.697 176.094 -0.010 0.000 1.147 82 V CA -1.092 61.202 62.300 -0.010 0.000 0.951 82 V CB 2.175 33.993 31.823 -0.010 0.000 1.031 82 V HN -0.175 nan 8.190 nan 0.000 0.426 83 N N 5.669 124.364 118.700 -0.009 0.000 2.483 83 N HA 0.407 5.146 4.740 -0.001 0.000 0.264 83 N C -0.394 175.111 175.510 -0.008 0.000 1.197 83 N CA 0.344 53.389 53.050 -0.009 0.000 0.927 83 N CB 0.897 39.378 38.487 -0.009 0.000 1.065 83 N HN 0.790 nan 8.380 nan 0.000 0.461 84 I N -1.158 119.408 120.570 -0.007 0.000 2.545 84 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 84 I C -0.758 175.357 176.117 -0.005 0.000 1.040 84 I CA -1.012 60.284 61.300 -0.008 0.000 1.068 84 I CB 1.759 39.753 38.000 -0.011 0.000 1.251 84 I HN 0.055 nan 8.210 nan 0.000 0.424 85 I N 4.992 125.559 120.570 -0.006 0.000 2.304 85 I HA 0.524 4.694 4.170 -0.001 0.000 0.291 85 I C 0.851 176.965 176.117 -0.006 0.000 1.018 85 I CA 0.078 61.376 61.300 -0.004 0.000 1.260 85 I CB 0.535 38.532 38.000 -0.004 0.000 1.390 85 I HN 0.925 nan 8.210 nan 0.000 0.475 86 G N 5.793 114.592 108.800 -0.002 0.000 2.795 86 G HA2 0.416 4.375 3.960 -0.001 0.000 0.267 86 G HA3 0.416 4.375 3.960 -0.001 0.000 0.267 86 G C 0.833 175.731 174.900 -0.003 0.000 1.362 86 G CA -0.518 44.579 45.100 -0.004 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.547 87 R N 0.216 120.715 120.500 -0.003 0.000 2.152 87 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 87 R C 2.328 178.629 176.300 0.002 0.000 1.117 87 R CA 1.387 57.485 56.100 -0.002 0.000 0.981 87 R CB -0.147 30.152 30.300 -0.001 0.000 0.870 87 R HN 0.680 nan 8.270 nan 0.000 0.451 88 N N 1.122 119.826 118.700 0.007 0.000 2.289 88 N HA -0.178 4.562 4.740 -0.001 0.000 0.184 88 N C 1.463 176.980 175.510 0.011 0.000 1.016 88 N CA 1.359 54.415 53.050 0.011 0.000 0.872 88 N CB -0.117 38.381 38.487 0.018 0.000 0.973 88 N HN 0.301 nan 8.380 nan 0.000 0.433 89 L N -0.262 120.966 121.223 0.008 0.000 2.537 89 L HA 0.238 4.578 4.340 -0.001 0.000 0.224 89 L C 2.322 179.191 176.870 -0.003 0.000 1.065 89 L CA -0.037 54.807 54.840 0.007 0.000 0.860 89 L CB -0.072 41.993 42.059 0.010 0.000 1.086 89 L HN -0.033 nan 8.230 nan 0.000 0.482 90 L N 0.285 121.502 121.223 -0.009 0.000 2.131 90 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 90 L C 2.792 179.649 176.870 -0.022 0.000 1.092 90 L CA 1.932 56.759 54.840 -0.022 0.000 0.759 90 L CB -0.974 41.073 42.059 -0.021 0.000 0.903 90 L HN 0.438 nan 8.230 nan 0.000 0.435 91 T N -3.766 110.782 114.554 -0.011 0.000 2.867 91 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 91 T C 1.809 176.505 174.700 -0.007 0.000 1.057 91 T CA 0.711 62.806 62.100 -0.009 0.000 1.136 91 T CB -0.197 68.670 68.868 -0.002 0.000 0.874 91 T HN 0.245 nan 8.240 nan 0.000 0.466 92 Q N 1.289 121.088 119.800 -0.001 0.000 2.297 92 Q HA 0.145 4.485 4.340 -0.001 0.000 0.204 92 Q C 2.338 178.343 176.000 0.009 0.000 0.962 92 Q CA 0.918 56.726 55.803 0.008 0.000 0.879 92 Q CB -0.406 28.341 28.738 0.016 0.000 0.947 92 Q HN 0.899 nan 8.270 nan 0.000 0.462 93 I N -4.296 116.264 120.570 -0.017 0.000 3.875 93 I HA 0.392 4.561 4.170 -0.001 0.000 0.329 93 I C 0.759 176.820 176.117 -0.093 0.000 1.295 93 I CA 0.493 61.761 61.300 -0.052 0.000 1.129 93 I CB 0.021 37.947 38.000 -0.123 0.000 1.008 93 I HN 0.095 nan 8.210 nan 0.000 0.413 94 G N 1.823 110.593 108.800 -0.050 0.000 2.160 94 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.244 94 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.244 94 G C 0.296 175.163 174.900 -0.056 0.000 1.022 94 G CA 0.019 45.094 45.100 -0.041 0.000 0.741 94 G HN 0.932 nan 8.290 nan 0.000 0.508 95 A N 0.029 122.812 122.820 -0.062 0.000 2.388 95 A HA 0.878 5.197 4.320 -0.001 0.000 0.257 95 A C 0.761 178.324 177.584 -0.034 0.000 1.095 95 A CA 0.989 52.990 52.037 -0.059 0.000 0.791 95 A CB 0.656 19.619 19.000 -0.063 0.000 1.029 95 A HN 1.885 nan 8.150 nan 0.000 0.489 96 T N -0.148 114.389 114.554 -0.028 0.000 2.896 96 T HA 0.638 4.988 4.350 -0.001 0.000 0.297 96 T C -0.607 174.092 174.700 -0.000 0.000 1.108 96 T CA -0.702 61.389 62.100 -0.014 0.000 1.004 96 T CB 0.935 69.791 68.868 -0.020 0.000 1.159 96 T HN 0.468 nan 8.240 nan 0.000 0.499 97 L N 2.269 123.505 121.223 0.023 0.000 2.289 97 L HA 0.535 4.874 4.340 -0.001 0.000 0.285 97 L C -0.160 176.761 176.870 0.085 0.000 1.049 97 L CA -0.764 54.117 54.840 0.068 0.000 0.804 97 L CB 0.940 43.067 42.059 0.113 0.000 1.195 97 L HN 0.719 nan 8.230 nan 0.000 0.428 98 N N 4.422 123.188 118.700 0.110 0.000 2.249 98 N HA 0.651 5.391 4.740 -0.001 0.000 0.296 98 N C -1.279 174.325 175.510 0.157 0.000 1.051 98 N CA -0.293 52.773 53.050 0.028 0.000 0.815 98 N CB 2.750 41.228 38.487 -0.014 0.000 1.487 98 N HN 0.355 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574