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 3nob_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.229 176.300 -0.118 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 3.696 123.403 119.800 -0.156 0.000 2.257 2 Q HA 0.807 5.147 4.340 0.000 0.000 0.255 2 Q C -1.311 174.463 176.000 -0.376 0.000 0.920 2 Q CA -0.769 54.878 55.803 -0.260 0.000 0.927 2 Q CB 1.408 29.977 28.738 -0.282 0.000 1.229 2 Q HN 0.756 nan 8.270 nan 0.000 0.433 3 I N -0.547 119.769 120.570 -0.423 0.000 3.108 3 I HA 0.630 4.800 4.170 0.000 0.000 0.312 3 I C -1.380 174.385 176.117 -0.587 0.000 1.095 3 I CA -1.299 59.739 61.300 -0.436 0.000 1.000 3 I CB 1.782 39.651 38.000 -0.218 0.000 1.229 3 I HN 0.446 nan 8.210 nan 0.000 0.454 4 F N 2.278 122.195 119.950 -0.054 0.000 2.495 4 F HA 0.669 5.196 4.527 0.000 0.000 0.327 4 F C -0.208 175.545 175.800 -0.078 0.000 1.103 4 F CA -0.986 56.980 58.000 -0.057 0.000 0.949 4 F CB 2.075 41.044 39.000 -0.053 0.000 1.142 4 F HN 0.094 nan 8.300 nan 0.000 0.457 5 V N 3.018 122.990 119.914 0.098 0.000 2.459 5 V HA 0.463 4.583 4.120 0.000 0.000 0.295 5 V C -0.524 175.579 176.094 0.015 0.000 1.029 5 V CA -1.012 61.302 62.300 0.023 0.000 0.874 5 V CB 1.772 33.600 31.823 0.007 0.000 0.985 5 V HN 0.698 nan 8.190 nan 0.000 0.438 6 K N 2.952 123.325 120.400 -0.046 0.000 2.471 6 K HA 0.582 4.902 4.320 0.000 0.000 0.252 6 K C 0.005 176.633 176.600 0.047 0.000 0.938 6 K CA -0.414 55.851 56.287 -0.037 0.000 0.796 6 K CB 1.924 34.331 32.500 -0.155 0.000 1.161 6 K HN 0.874 nan 8.250 nan 0.000 0.425 7 T N 0.668 115.258 114.554 0.060 0.000 2.816 7 T HA 0.162 4.512 4.350 0.000 0.000 0.282 7 T C 1.125 175.887 174.700 0.104 0.000 0.993 7 T CA -0.667 61.480 62.100 0.078 0.000 0.994 7 T CB 0.547 69.443 68.868 0.047 0.000 1.025 7 T HN 0.418 nan 8.240 nan 0.000 0.529 8 L N 1.615 122.889 121.223 0.085 0.000 2.551 8 L HA 0.104 4.444 4.340 0.000 0.000 0.228 8 L C 2.801 179.698 176.870 0.044 0.000 1.153 8 L CA 1.595 56.476 54.840 0.068 0.000 0.851 8 L CB -1.227 40.849 42.059 0.029 0.000 0.959 8 L HN 1.059 nan 8.230 nan 0.000 0.451 9 T N -5.101 109.476 114.554 0.038 0.000 3.081 9 T HA 0.335 4.685 4.350 0.000 0.000 0.255 9 T C 1.578 176.292 174.700 0.023 0.000 1.113 9 T CA 0.645 62.760 62.100 0.024 0.000 1.082 9 T CB 0.357 69.237 68.868 0.019 0.000 0.939 9 T HN 0.363 nan 8.240 nan 0.000 0.506 10 G N 1.372 110.192 108.800 0.033 0.000 2.259 10 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 10 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 10 G C 0.043 174.950 174.900 0.012 0.000 1.001 10 G CA -0.294 44.819 45.100 0.021 0.000 0.627 10 G HN 0.623 nan 8.290 nan 0.000 0.501 11 K N 1.759 122.169 120.400 0.017 0.000 2.511 11 K HA 0.371 4.692 4.320 0.000 0.000 0.280 11 K C -0.252 176.360 176.600 0.019 0.000 1.008 11 K CA 1.107 57.404 56.287 0.016 0.000 1.050 11 K CB 0.303 32.814 32.500 0.019 0.000 0.889 11 K HN 0.226 nan 8.250 nan 0.000 0.484 12 T N 3.366 117.933 114.554 0.022 0.000 2.893 12 T HA 0.541 4.891 4.350 0.000 0.000 0.293 12 T C -0.221 174.518 174.700 0.066 0.000 1.027 12 T CA -0.851 61.273 62.100 0.041 0.000 0.988 12 T CB 0.911 69.796 68.868 0.029 0.000 1.043 12 T HN 0.579 nan 8.240 nan 0.000 0.461 13 I N -0.176 120.443 120.570 0.081 0.000 2.689 13 I HA 0.827 4.998 4.170 0.000 0.000 0.299 13 I C -0.153 176.017 176.117 0.088 0.000 1.059 13 I CA -0.953 60.389 61.300 0.069 0.000 1.055 13 I CB 2.459 40.478 38.000 0.032 0.000 1.243 13 I HN 0.645 nan 8.210 nan 0.000 0.425 14 T N 3.635 118.217 114.554 0.047 0.000 2.867 14 T HA 0.741 5.091 4.350 0.000 0.000 0.282 14 T C -0.607 174.038 174.700 -0.091 0.000 1.000 14 T CA -0.675 61.394 62.100 -0.052 0.000 1.042 14 T CB 1.572 70.405 68.868 -0.058 0.000 0.973 14 T HN 0.598 nan 8.240 nan 0.000 0.465 15 L N 2.069 123.199 121.223 -0.156 0.000 2.408 15 L HA 0.493 4.833 4.340 0.000 0.000 0.268 15 L C -0.233 176.553 176.870 -0.140 0.000 0.986 15 L CA -1.013 53.756 54.840 -0.118 0.000 0.820 15 L CB 2.260 44.262 42.059 -0.095 0.000 1.303 15 L HN 0.614 nan 8.230 nan 0.000 0.411 16 E N 3.466 123.606 120.200 -0.100 0.000 2.167 16 E HA 0.472 4.822 4.350 0.000 0.000 0.284 16 E C -0.634 175.921 176.600 -0.077 0.000 1.016 16 E CA -0.111 56.234 56.400 -0.092 0.000 0.817 16 E CB 1.944 31.603 29.700 -0.069 0.000 1.080 16 E HN 0.377 nan 8.360 nan 0.000 0.397 17 V N -0.113 119.752 119.914 -0.082 0.000 3.167 17 V HA 0.596 4.717 4.120 0.000 0.000 0.310 17 V C -0.260 175.799 176.094 -0.059 0.000 1.207 17 V CA -1.069 61.191 62.300 -0.067 0.000 1.059 17 V CB 2.275 34.052 31.823 -0.076 0.000 1.079 17 V HN 0.456 nan 8.190 nan 0.000 0.446 18 E N 0.983 121.155 120.200 -0.047 0.000 2.244 18 E HA 0.452 4.802 4.350 0.000 0.000 0.266 18 E C -2.277 174.300 176.600 -0.038 0.000 0.914 18 E CA -1.953 54.424 56.400 -0.039 0.000 0.794 18 E CB 2.417 32.099 29.700 -0.030 0.000 1.210 18 E HN 0.513 nan 8.360 nan 0.000 0.414 19 P HA -0.183 nan 4.420 nan 0.000 0.221 19 P C 1.124 178.410 177.300 -0.023 0.000 1.145 19 P CA 1.234 64.315 63.100 -0.031 0.000 0.795 19 P CB 0.182 31.867 31.700 -0.026 0.000 0.775 20 S N -2.817 112.870 115.700 -0.021 0.000 2.528 20 S HA 0.012 4.483 4.470 0.000 0.000 0.219 20 S C 0.715 175.307 174.600 -0.013 0.000 0.985 20 S CA -0.132 58.058 58.200 -0.017 0.000 0.914 20 S CB -0.808 62.382 63.200 -0.016 0.000 0.776 20 S HN -0.003 nan 8.310 nan 0.000 0.526 21 D N 3.601 123.992 120.400 -0.015 0.000 2.443 21 D HA 0.202 4.842 4.640 0.000 0.000 0.239 21 D C 0.741 177.042 176.300 0.002 0.000 1.136 21 D CA 0.649 54.642 54.000 -0.011 0.000 0.879 21 D CB 1.139 41.927 40.800 -0.020 0.000 1.195 21 D HN 0.518 nan 8.370 nan 0.000 0.443 22 T N -1.070 113.489 114.554 0.008 0.000 2.874 22 T HA 0.196 4.546 4.350 0.000 0.000 0.281 22 T C 1.738 176.455 174.700 0.029 0.000 0.994 22 T CA -0.886 61.229 62.100 0.025 0.000 1.015 22 T CB 0.768 69.649 68.868 0.022 0.000 1.028 22 T HN 0.117 nan 8.240 nan 0.000 0.523 23 I N 0.416 121.019 120.570 0.055 0.000 2.286 23 I HA -0.081 4.089 4.170 0.000 0.000 0.248 23 I C 2.539 178.667 176.117 0.019 0.000 1.115 23 I CA 1.446 62.769 61.300 0.039 0.000 1.392 23 I CB -1.453 36.583 38.000 0.061 0.000 1.065 23 I HN 0.810 nan 8.210 nan 0.000 0.418 24 E N 1.629 121.843 120.200 0.023 0.000 2.110 24 E HA -0.198 4.153 4.350 0.000 0.000 0.193 24 E C 1.875 178.478 176.600 0.006 0.000 0.988 24 E CA 1.351 57.760 56.400 0.014 0.000 0.804 24 E CB -0.153 29.556 29.700 0.015 0.000 0.745 24 E HN 0.355 nan 8.360 nan 0.000 0.458 25 N N -0.213 118.490 118.700 0.004 0.000 2.069 25 N HA -0.142 4.598 4.740 0.000 0.000 0.191 25 N C 1.845 177.349 175.510 -0.009 0.000 1.031 25 N CA 1.609 54.657 53.050 -0.003 0.000 0.852 25 N CB -0.528 37.955 38.487 -0.006 0.000 1.018 25 N HN 0.102 nan 8.380 nan 0.000 0.423 26 V N 1.612 121.519 119.914 -0.012 0.000 2.407 26 V HA -0.202 3.918 4.120 0.000 0.000 0.248 26 V C 2.153 178.238 176.094 -0.014 0.000 1.055 26 V CA 1.475 63.763 62.300 -0.020 0.000 1.049 26 V CB -0.385 31.422 31.823 -0.028 0.000 0.662 26 V HN 0.332 nan 8.190 nan 0.000 0.455 27 K N 0.352 120.747 120.400 -0.007 0.000 2.097 27 K HA -0.106 4.214 4.320 0.000 0.000 0.206 27 K C 2.305 178.903 176.600 -0.003 0.000 1.049 27 K CA 1.440 57.726 56.287 -0.003 0.000 0.933 27 K CB -0.399 32.102 32.500 0.002 0.000 0.717 27 K HN 0.479 nan 8.250 nan 0.000 0.442 28 A N 1.905 124.723 122.820 -0.004 0.000 1.969 28 A HA -0.171 4.150 4.320 0.000 0.000 0.218 28 A C 1.842 179.422 177.584 -0.007 0.000 1.169 28 A CA 1.371 53.406 52.037 -0.004 0.000 0.635 28 A CB -0.207 18.791 19.000 -0.004 0.000 0.810 28 A HN 0.190 nan 8.150 nan 0.000 0.445 29 K N -0.451 119.942 120.400 -0.011 0.000 2.097 29 K HA 0.027 4.348 4.320 0.000 0.000 0.205 29 K C 1.754 178.347 176.600 -0.013 0.000 1.050 29 K CA 1.284 57.562 56.287 -0.015 0.000 0.938 29 K CB -0.293 32.194 32.500 -0.023 0.000 0.718 29 K HN 0.519 nan 8.250 nan 0.000 0.442 30 I N 1.272 121.836 120.570 -0.010 0.000 2.252 30 I HA -0.290 3.880 4.170 0.000 0.000 0.245 30 I C 2.836 178.952 176.117 -0.002 0.000 1.102 30 I CA 1.205 62.501 61.300 -0.006 0.000 1.385 30 I CB -0.250 37.748 38.000 -0.003 0.000 1.064 30 I HN 0.284 nan 8.210 nan 0.000 0.414 31 Q N 1.014 120.813 119.800 -0.002 0.000 2.050 31 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 31 Q C 1.683 177.682 176.000 -0.002 0.000 0.980 31 Q CA 1.953 57.755 55.803 -0.000 0.000 0.840 31 Q CB 0.031 28.769 28.738 -0.000 0.000 0.898 31 Q HN 0.422 nan 8.270 nan 0.000 0.424 32 D N 0.215 120.613 120.400 -0.004 0.000 2.182 32 D HA -0.151 4.489 4.640 0.000 0.000 0.201 32 D C 1.507 177.804 176.300 -0.004 0.000 0.986 32 D CA 1.307 55.304 54.000 -0.004 0.000 0.847 32 D CB 0.063 40.859 40.800 -0.007 0.000 0.942 32 D HN 0.328 nan 8.370 nan 0.000 0.467 33 K N -0.292 120.106 120.400 -0.004 0.000 2.202 33 K HA 0.056 4.377 4.320 0.000 0.000 0.201 33 K C 1.385 177.986 176.600 0.001 0.000 1.051 33 K CA 0.559 56.844 56.287 -0.003 0.000 0.977 33 K CB 0.576 33.073 32.500 -0.004 0.000 0.792 33 K HN -0.030 nan 8.250 nan 0.000 0.469 34 E N -0.980 119.221 120.200 0.002 0.000 2.541 34 E HA 0.105 4.455 4.350 0.000 0.000 0.219 34 E C 0.791 177.393 176.600 0.004 0.000 0.922 34 E CA 0.511 56.914 56.400 0.004 0.000 1.095 34 E CB 1.545 31.248 29.700 0.006 0.000 1.112 34 E HN 0.375 nan 8.360 nan 0.000 0.516 35 G N 2.284 111.086 108.800 0.003 0.000 2.162 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 35 G C 0.350 175.252 174.900 0.004 0.000 0.976 35 G CA 0.295 45.397 45.100 0.003 0.000 0.655 35 G HN 0.261 nan 8.290 nan 0.000 0.533 36 I N 2.204 122.777 120.570 0.004 0.000 2.379 36 I HA 0.236 4.406 4.170 0.000 0.000 0.290 36 I C -1.818 174.302 176.117 0.005 0.000 1.063 36 I CA -2.093 59.210 61.300 0.005 0.000 1.351 36 I CB 0.918 38.922 38.000 0.007 0.000 1.410 36 I HN -0.127 nan 8.210 nan 0.000 0.505 37 P HA 0.055 nan 4.420 nan 0.000 0.265 37 P C -2.019 175.285 177.300 0.005 0.000 1.193 37 P CA -1.003 62.099 63.100 0.004 0.000 0.765 37 P CB 0.112 31.815 31.700 0.005 0.000 0.823 38 P HA -0.234 nan 4.420 nan 0.000 0.216 38 P C 1.091 178.396 177.300 0.007 0.000 1.150 38 P CA 1.593 64.697 63.100 0.006 0.000 0.843 38 P CB -0.236 31.467 31.700 0.006 0.000 0.787 39 D N -0.287 120.118 120.400 0.007 0.000 2.178 39 D HA -0.204 4.436 4.640 0.000 0.000 0.201 39 D C 1.510 177.815 176.300 0.008 0.000 0.980 39 D CA 1.252 55.256 54.000 0.008 0.000 0.842 39 D CB -1.080 39.724 40.800 0.007 0.000 0.948 39 D HN 0.285 nan 8.370 nan 0.000 0.472 40 Q N -0.234 119.571 119.800 0.008 0.000 2.444 40 Q HA 0.079 4.420 4.340 0.000 0.000 0.206 40 Q C 0.204 176.210 176.000 0.010 0.000 0.948 40 Q CA 0.191 55.999 55.803 0.008 0.000 0.946 40 Q CB 0.286 29.028 28.738 0.008 0.000 1.027 40 Q HN 0.465 nan 8.270 nan 0.000 0.513 41 Q N 0.855 120.661 119.800 0.010 0.000 2.271 41 Q HA 0.423 4.763 4.340 0.000 0.000 0.258 41 Q C -0.729 175.278 176.000 0.012 0.000 0.936 41 Q CA -0.356 55.454 55.803 0.012 0.000 0.909 41 Q CB 1.914 30.658 28.738 0.010 0.000 1.253 41 Q HN -0.016 nan 8.270 nan 0.000 0.440 42 R N 3.332 123.841 120.500 0.015 0.000 2.439 42 R HA 0.445 4.785 4.340 0.000 0.000 0.310 42 R C -1.431 174.882 176.300 0.020 0.000 0.955 42 R CA -0.415 55.694 56.100 0.014 0.000 0.853 42 R CB 0.791 31.099 30.300 0.013 0.000 1.171 42 R HN 0.608 nan 8.270 nan 0.000 0.449 43 L N 5.820 127.050 121.223 0.011 0.000 2.295 43 L HA 0.512 4.852 4.340 0.000 0.000 0.285 43 L C -0.333 176.548 176.870 0.017 0.000 1.035 43 L CA -0.941 53.910 54.840 0.018 0.000 0.806 43 L CB 1.615 43.670 42.059 -0.007 0.000 1.214 43 L HN 0.487 nan 8.230 nan 0.000 0.426 44 I N 3.041 123.656 120.570 0.074 0.000 2.474 44 I HA 0.429 4.600 4.170 0.000 0.000 0.294 44 I C -0.810 175.426 176.117 0.198 0.000 1.005 44 I CA -0.466 60.886 61.300 0.085 0.000 1.113 44 I CB 1.801 39.846 38.000 0.075 0.000 1.289 44 I HN 0.373 nan 8.210 nan 0.000 0.436 45 F N 4.617 124.537 119.950 -0.050 0.000 2.561 45 F HA 0.653 5.180 4.527 0.000 0.000 0.313 45 F C 0.597 176.397 175.800 -0.000 0.000 1.126 45 F CA -0.599 57.393 58.000 -0.013 0.000 0.918 45 F CB 1.802 40.755 39.000 -0.078 0.000 1.199 45 F HN 0.737 nan 8.300 nan 0.000 0.444 46 A N 3.849 126.270 122.820 -0.665 0.000 2.745 46 A HA 0.130 4.451 4.320 0.000 0.000 0.296 46 A C 1.736 179.186 177.584 -0.223 0.000 1.500 46 A CA 1.602 53.323 52.037 -0.528 0.000 0.766 46 A CB -2.159 16.430 19.000 -0.684 0.000 1.030 46 A HN 2.736 nan 8.150 nan 0.000 0.489 47 G N -1.559 107.157 108.800 -0.141 0.000 2.245 47 G HA2 -0.356 3.605 3.960 0.000 0.000 0.264 47 G HA3 -0.356 3.605 3.960 0.000 0.000 0.264 47 G C 0.219 175.086 174.900 -0.055 0.000 0.985 47 G CA 1.561 46.606 45.100 -0.091 0.000 0.625 47 G HN 1.608 nan 8.290 nan 0.000 0.536 48 K N 1.122 121.493 120.400 -0.049 0.000 2.183 48 K HA 0.456 4.776 4.320 0.000 0.000 0.274 48 K C 0.596 177.176 176.600 -0.033 0.000 1.009 48 K CA -0.560 55.717 56.287 -0.016 0.000 0.888 48 K CB 0.420 32.936 32.500 0.026 0.000 1.078 48 K HN 0.382 nan 8.250 nan 0.000 0.459 49 Q N 3.207 122.995 119.800 -0.020 0.000 2.364 49 Q HA 0.114 4.454 4.340 0.000 0.000 0.267 49 Q C -0.462 175.490 176.000 -0.081 0.000 0.999 49 Q CA 0.124 55.909 55.803 -0.030 0.000 0.886 49 Q CB 0.785 29.523 28.738 -0.001 0.000 1.243 49 Q HN 0.454 nan 8.270 nan 0.000 0.415 50 L N 2.351 123.497 121.223 -0.128 0.000 2.307 50 L HA 0.345 4.686 4.340 0.000 0.000 0.282 50 L C 0.078 176.938 176.870 -0.016 0.000 1.051 50 L CA -0.441 54.257 54.840 -0.237 0.000 0.804 50 L CB 1.102 42.968 42.059 -0.321 0.000 1.197 50 L HN 0.537 nan 8.230 nan 0.000 0.431 51 E N 1.476 121.756 120.200 0.135 0.000 2.197 51 E HA 0.079 4.429 4.350 0.000 0.000 0.281 51 E C -0.301 176.375 176.600 0.126 0.000 0.995 51 E CA -0.735 55.748 56.400 0.139 0.000 0.808 51 E CB 1.731 31.532 29.700 0.169 0.000 1.093 51 E HN 0.499 nan 8.360 nan 0.000 0.394 52 D N 2.807 123.252 120.400 0.073 0.000 2.133 52 D HA -0.174 4.466 4.640 0.000 0.000 0.192 52 D C 1.815 178.151 176.300 0.060 0.000 1.001 52 D CA 1.574 55.608 54.000 0.055 0.000 0.844 52 D CB -0.258 40.563 40.800 0.036 0.000 0.944 52 D HN 0.719 nan 8.370 nan 0.000 0.447 53 G N -0.062 108.772 108.800 0.058 0.000 2.534 53 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 53 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 53 G C 0.814 175.739 174.900 0.042 0.000 1.128 53 G CA -0.012 45.113 45.100 0.041 0.000 0.784 53 G HN 0.172 nan 8.290 nan 0.000 0.542 54 R N 0.099 120.646 120.500 0.078 0.000 2.549 54 R HA 0.484 4.824 4.340 0.000 0.000 0.267 54 R C 0.450 176.800 176.300 0.083 0.000 1.045 54 R CA -0.141 55.991 56.100 0.053 0.000 1.115 54 R CB 0.781 31.096 30.300 0.025 0.000 1.121 54 R HN 0.199 nan 8.270 nan 0.000 0.543 55 T N -1.989 112.577 114.554 0.020 0.000 2.897 55 T HA 0.261 4.611 4.350 0.000 0.000 0.278 55 T C 1.397 176.149 174.700 0.087 0.000 0.981 55 T CA -0.863 61.258 62.100 0.034 0.000 0.973 55 T CB 0.682 69.545 68.868 -0.008 0.000 1.092 55 T HN 0.430 nan 8.240 nan 0.000 0.543 56 L N 0.954 122.212 121.223 0.057 0.000 2.217 56 L HA -0.028 4.312 4.340 0.000 0.000 0.211 56 L C 3.044 179.932 176.870 0.029 0.000 1.107 56 L CA 1.209 56.080 54.840 0.051 0.000 0.783 56 L CB -0.602 41.432 42.059 -0.042 0.000 0.919 56 L HN 0.927 nan 8.230 nan 0.000 0.442 57 S N -1.343 114.355 115.700 -0.003 0.000 2.406 57 S HA -0.153 4.317 4.470 0.000 0.000 0.228 57 S C 1.496 176.074 174.600 -0.036 0.000 1.020 57 S CA 0.903 59.094 58.200 -0.015 0.000 0.965 57 S CB -0.316 62.871 63.200 -0.023 0.000 0.798 57 S HN 0.322 nan 8.310 nan 0.000 0.488 58 D N 0.951 121.289 120.400 -0.103 0.000 2.221 58 D HA -0.061 4.579 4.640 0.000 0.000 0.204 58 D C 0.731 176.843 176.300 -0.313 0.000 0.982 58 D CA 1.125 54.976 54.000 -0.249 0.000 0.857 58 D CB -0.317 40.241 40.800 -0.403 0.000 0.934 58 D HN 0.668 nan 8.370 nan 0.000 0.475 59 Y N -0.566 119.755 120.300 0.035 0.000 2.555 59 Y HA 0.125 4.675 4.550 0.000 0.000 0.259 59 Y C 0.665 176.641 175.900 0.127 0.000 1.179 59 Y CA -0.510 57.651 58.100 0.100 0.000 1.230 59 Y CB 0.109 38.643 38.460 0.123 0.000 1.146 59 Y HN -0.206 nan 8.280 nan 0.000 0.526 60 N N 1.050 119.840 118.700 0.150 0.000 2.735 60 N HA -0.240 4.500 4.740 0.000 0.000 0.248 60 N C -0.868 174.699 175.510 0.096 0.000 1.083 60 N CA 0.316 53.439 53.050 0.121 0.000 0.703 60 N CB -1.472 37.105 38.487 0.151 0.000 1.005 60 N HN 0.403 nan 8.380 nan 0.000 0.550 61 I N 0.867 121.403 120.570 -0.057 0.000 2.471 61 I HA 0.101 4.272 4.170 0.000 0.000 0.286 61 I C 0.999 177.040 176.117 -0.125 0.000 1.079 61 I CA 0.413 61.540 61.300 -0.289 0.000 1.398 61 I CB 0.930 38.626 38.000 -0.506 0.000 1.403 61 I HN 0.291 nan 8.210 nan 0.000 0.530 62 Q N 5.389 125.146 119.800 -0.070 0.000 2.814 62 Q HA 0.380 4.721 4.340 0.000 0.000 0.283 62 Q C -0.399 175.581 176.000 -0.033 0.000 1.071 62 Q CA -1.082 54.705 55.803 -0.027 0.000 0.849 62 Q CB 1.417 30.168 28.738 0.022 0.000 1.437 62 Q HN 0.453 nan 8.270 nan 0.000 0.492 63 K N 0.936 121.323 120.400 -0.022 0.000 2.524 63 K HA -0.132 4.188 4.320 0.000 0.000 0.279 63 K C -0.598 176.009 176.600 0.011 0.000 0.993 63 K CA 0.796 57.063 56.287 -0.033 0.000 1.030 63 K CB 0.267 32.755 32.500 -0.020 0.000 0.891 63 K HN 0.632 nan 8.250 nan 0.000 0.488 64 E N 0.145 120.331 120.200 -0.024 0.000 3.801 64 E HA -0.179 4.171 4.350 0.000 0.000 0.319 64 E C -0.580 176.211 176.600 0.318 0.000 0.784 64 E CA 0.989 57.493 56.400 0.173 0.000 1.183 64 E CB -1.654 28.195 29.700 0.248 0.000 1.601 64 E HN 0.653 nan 8.360 nan 0.000 0.441 65 S N 0.281 116.074 115.700 0.156 0.000 2.589 65 S HA 0.295 4.765 4.470 0.000 0.000 0.265 65 S C 0.458 175.219 174.600 0.269 0.000 1.342 65 S CA 0.258 58.579 58.200 0.201 0.000 1.005 65 S CB 1.082 64.316 63.200 0.056 0.000 0.909 65 S HN 0.153 nan 8.310 nan 0.000 0.555 66 T N 2.821 117.542 114.554 0.279 0.000 2.892 66 T HA 0.407 4.758 4.350 0.000 0.000 0.311 66 T C -0.251 174.524 174.700 0.124 0.000 1.033 66 T CA -0.458 61.747 62.100 0.175 0.000 0.991 66 T CB 0.164 69.058 68.868 0.044 0.000 0.981 66 T HN 0.318 nan 8.240 nan 0.000 0.457 67 L N 3.365 124.616 121.223 0.046 0.000 2.421 67 L HA 0.498 4.838 4.340 0.000 0.000 0.263 67 L C 0.515 177.316 176.870 -0.115 0.000 1.122 67 L CA -0.958 53.920 54.840 0.063 0.000 0.804 67 L CB 0.582 42.648 42.059 0.011 0.000 1.150 67 L HN 0.522 nan 8.230 nan 0.000 0.457 68 H N 2.090 121.217 119.070 0.095 0.000 2.492 68 H HA 0.398 4.954 4.556 0.000 0.000 0.345 68 H C -0.955 174.394 175.328 0.034 0.000 1.136 68 H CA -0.745 55.336 56.048 0.056 0.000 1.202 68 H CB 2.781 32.566 29.762 0.040 0.000 1.524 68 H HN 0.211 nan 8.280 nan 0.000 0.506 69 L N 3.639 124.941 121.223 0.131 0.000 2.305 69 L HA 0.396 4.736 4.340 0.000 0.000 0.284 69 L C -1.199 175.712 176.870 0.069 0.000 1.013 69 L CA -0.498 54.388 54.840 0.075 0.000 0.819 69 L CB 1.179 43.265 42.059 0.046 0.000 1.227 69 L HN 0.305 nan 8.230 nan 0.000 0.417 70 V N 5.451 125.394 119.914 0.049 0.000 2.735 70 V HA 0.426 4.546 4.120 0.000 0.000 0.310 70 V C -0.330 175.778 176.094 0.023 0.000 1.061 70 V CA -0.858 61.462 62.300 0.034 0.000 0.913 70 V CB 2.050 33.889 31.823 0.026 0.000 1.005 70 V HN 0.701 nan 8.190 nan 0.000 0.428 71 L N 4.610 125.844 121.223 0.018 0.000 2.416 71 L HA 0.372 4.713 4.340 0.000 0.000 0.272 71 L C 0.330 177.206 176.870 0.011 0.000 1.161 71 L CA 0.618 55.466 54.840 0.014 0.000 0.845 71 L CB 0.428 42.494 42.059 0.012 0.000 1.119 71 L HN 0.639 nan 8.230 nan 0.000 0.464 72 R N 4.837 125.343 120.500 0.010 0.000 2.310 72 R HA 0.567 4.908 4.340 0.000 0.000 0.324 72 R C -1.090 175.214 176.300 0.007 0.000 0.955 72 R CA -0.512 55.593 56.100 0.008 0.000 0.830 72 R CB 0.611 30.916 30.300 0.009 0.000 1.154 72 R HN 0.678 nan 8.270 nan 0.000 0.458 73 L N 2.703 123.930 121.223 0.006 0.000 2.376 73 L HA 0.560 4.900 4.340 0.000 0.000 0.267 73 L C 0.434 177.307 176.870 0.005 0.000 1.035 73 L CA -1.332 53.511 54.840 0.005 0.000 0.800 73 L CB 0.932 42.994 42.059 0.004 0.000 1.290 73 L HN 0.432 nan 8.230 nan 0.000 0.462 74 R N 1.278 121.781 120.500 0.004 0.000 2.291 74 R HA 0.204 4.544 4.340 0.000 0.000 0.333 74 R C 0.666 176.968 176.300 0.004 0.000 1.082 74 R CA 0.580 56.683 56.100 0.004 0.000 0.948 74 R CB -0.136 30.167 30.300 0.004 0.000 1.009 74 R HN 0.966 nan 8.270 nan 0.000 0.460 75 G N 1.163 109.965 108.800 0.004 0.000 2.136 75 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 75 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 75 G C 0.374 175.276 174.900 0.004 0.000 0.989 75 G CA 0.139 45.241 45.100 0.004 0.000 0.682 75 G HN 1.120 nan 8.290 nan 0.000 0.522 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925