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 2bsk_1_D DATA FIRST_RESID 2 DATA SEQUENCE DPLRAQQLAA ELEVEXXADX YNRXTSAcHR KcVPPHYKEA ELSKGESVcL DATA SEQUENCE DRcVSKYLDI HERXGKKLTE LSXQDEELXK RVQQSSGPA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 0.000 0.000 0.688 3 P HA 0.445 nan 4.420 nan 0.000 0.296 3 P C -0.086 177.214 177.300 0.000 0.000 1.310 3 P CA -0.695 62.405 63.100 0.000 0.000 0.900 3 P CB 2.104 33.804 31.700 0.000 0.000 1.111 4 L N 1.676 122.900 121.223 0.001 0.000 2.591 4 L HA 0.064 4.404 4.340 0.000 0.000 0.228 4 L C 1.975 178.846 176.870 0.001 0.000 1.133 4 L CA 0.606 55.446 54.840 0.001 0.000 0.880 4 L CB -0.437 41.622 42.059 0.001 0.000 1.033 4 L HN 0.273 nan 8.230 nan 0.000 0.450 5 R N 0.153 120.653 120.500 0.001 0.000 2.070 5 R HA -0.030 4.311 4.340 0.000 0.000 0.233 5 R C 2.208 178.509 176.300 0.001 0.000 1.137 5 R CA 1.291 57.392 56.100 0.001 0.000 0.945 5 R CB -1.444 28.857 30.300 0.000 0.000 0.845 5 R HN 0.407 nan 8.270 nan 0.000 0.430 6 A N 1.237 124.058 122.820 0.001 0.000 1.957 6 A HA -0.386 3.934 4.320 0.000 0.000 0.224 6 A C 2.562 180.147 177.584 0.002 0.000 1.287 6 A CA 3.758 55.796 52.037 0.001 0.000 0.682 6 A CB -1.216 17.785 19.000 0.001 0.000 0.833 6 A HN 0.555 nan 8.150 nan 0.000 0.482 7 Q N -1.680 118.122 119.800 0.002 0.000 1.948 7 Q HA -0.283 4.057 4.340 0.000 0.000 0.205 7 Q C 2.007 178.009 176.000 0.003 0.000 0.992 7 Q CA 2.361 58.165 55.803 0.002 0.000 0.849 7 Q CB -0.951 27.788 28.738 0.002 0.000 0.918 7 Q HN 0.846 nan 8.270 nan 0.000 0.421 8 Q N -0.050 119.752 119.800 0.002 0.000 2.437 8 Q HA 0.119 4.459 4.340 0.000 0.000 0.210 8 Q C 1.897 177.899 176.000 0.003 0.000 0.972 8 Q CA 1.084 56.889 55.803 0.003 0.000 0.903 8 Q CB -0.148 28.591 28.738 0.002 0.000 0.967 8 Q HN 0.616 nan 8.270 nan 0.000 0.486 9 L N 0.259 121.483 121.223 0.002 0.000 2.034 9 L HA 0.028 4.368 4.340 0.000 0.000 0.203 9 L C 2.055 178.926 176.870 0.003 0.000 1.074 9 L CA 1.837 56.678 54.840 0.002 0.000 0.748 9 L CB -1.065 40.995 42.059 0.001 0.000 0.905 9 L HN 0.154 nan 8.230 nan 0.000 0.439 10 A N 0.021 122.844 122.820 0.004 0.000 2.023 10 A HA -0.322 3.998 4.320 0.000 0.000 0.223 10 A C 2.354 179.942 177.584 0.006 0.000 1.180 10 A CA 2.074 54.114 52.037 0.005 0.000 0.659 10 A CB -1.437 17.566 19.000 0.005 0.000 0.817 10 A HN 0.666 nan 8.150 nan 0.000 0.466 11 A N 0.315 123.138 122.820 0.006 0.000 2.245 11 A HA -0.082 4.238 4.320 0.000 0.000 0.217 11 A C 1.565 179.154 177.584 0.008 0.000 1.171 11 A CA 1.789 53.830 52.037 0.007 0.000 0.688 11 A CB -0.566 18.438 19.000 0.006 0.000 0.781 11 A HN 0.809 nan 8.150 nan 0.000 0.479 12 E N 0.109 120.313 120.200 0.007 0.000 2.502 12 E HA 0.068 4.419 4.350 0.000 0.000 0.194 12 E C 1.122 177.727 176.600 0.009 0.000 1.062 12 E CA 0.153 56.557 56.400 0.006 0.000 0.867 12 E CB -0.831 28.871 29.700 0.003 0.000 0.888 12 E HN 0.570 nan 8.360 nan 0.000 0.510 13 L N 1.478 122.708 121.223 0.012 0.000 2.556 13 L HA -0.219 4.121 4.340 0.000 0.000 0.230 13 L C 2.293 179.176 176.870 0.021 0.000 1.163 13 L CA 1.747 56.596 54.840 0.015 0.000 0.819 13 L CB -0.770 41.299 42.059 0.017 0.000 0.939 13 L HN 0.422 nan 8.230 nan 0.000 0.452 14 E N -0.377 119.836 120.200 0.021 0.000 2.118 14 E HA -0.190 4.160 4.350 0.000 0.000 0.195 14 E C 2.063 178.676 176.600 0.023 0.000 0.992 14 E CA 1.523 57.939 56.400 0.028 0.000 0.804 14 E CB -0.444 29.271 29.700 0.025 0.000 0.741 14 E HN 0.334 nan 8.360 nan 0.000 0.458 15 V N 1.688 121.609 119.914 0.011 0.000 2.270 15 V HA -0.205 3.916 4.120 0.000 0.000 0.245 15 V C 1.885 177.982 176.094 0.006 0.000 1.043 15 V CA 1.815 64.116 62.300 0.001 0.000 1.014 15 V CB -0.640 31.178 31.823 -0.007 0.000 0.645 15 V HN 0.356 nan 8.190 nan 0.000 0.447 23 N N 1.913 120.595 118.700 -0.031 0.000 1.997 23 N HA -0.126 4.614 4.740 0.000 0.000 0.198 23 N C 0.557 175.952 175.510 -0.192 0.000 1.063 23 N CA 1.766 54.742 53.050 -0.124 0.000 0.860 23 N CB -0.727 37.746 38.487 -0.023 0.000 1.063 23 N HN 0.240 nan 8.380 nan 0.000 0.424 27 S N 1.267 116.848 115.700 -0.198 0.000 2.419 27 S HA -0.014 4.456 4.470 0.000 0.000 0.235 27 S C 2.008 176.577 174.600 -0.052 0.000 1.019 27 S CA 1.937 60.086 58.200 -0.086 0.000 0.982 27 S CB -0.325 62.833 63.200 -0.071 0.000 0.789 27 S HN 0.582 nan 8.310 nan 0.000 0.490 28 A N -0.343 122.386 122.820 -0.151 0.000 1.935 28 A HA 0.044 4.364 4.320 0.000 0.000 0.214 28 A C 2.399 179.930 177.584 -0.089 0.000 1.178 28 A CA 1.025 52.992 52.037 -0.117 0.000 0.640 28 A CB -1.094 17.799 19.000 -0.177 0.000 0.825 28 A HN 0.683 nan 8.150 nan 0.000 0.447 29 c N -1.334 117.189 118.600 -0.128 0.000 2.446 29 c HA -0.005 4.565 4.570 0.000 0.000 0.279 29 c C 2.530 176.613 174.090 -0.011 0.000 1.366 29 c CA 1.116 57.404 56.329 -0.070 0.000 1.763 29 c CB -1.418 41.036 42.510 -0.094 0.000 1.929 29 c HN 0.816 nan 8.230 nan 0.000 0.509 30 H N 1.222 120.227 119.070 -0.108 0.000 2.256 30 H HA -0.102 4.454 4.556 0.000 0.000 0.299 30 H C 2.371 177.648 175.328 -0.084 0.000 1.071 30 H CA 1.950 57.947 56.048 -0.084 0.000 1.280 30 H CB -0.348 29.371 29.762 -0.071 0.000 1.370 30 H HN 0.233 nan 8.280 nan 0.000 0.490 31 R N -0.251 120.180 120.500 -0.114 0.000 2.249 31 R HA -0.091 4.249 4.340 0.000 0.000 0.230 31 R C 1.574 177.786 176.300 -0.147 0.000 1.121 31 R CA 1.197 57.190 56.100 -0.180 0.000 0.997 31 R CB 0.175 30.431 30.300 -0.073 0.000 0.867 31 R HN 0.206 nan 8.270 nan 0.000 0.465 32 K N -1.409 118.929 120.400 -0.103 0.000 2.244 32 K HA 0.072 4.392 4.320 0.000 0.000 0.200 32 K C 1.627 178.172 176.600 -0.092 0.000 1.052 32 K CA 0.719 56.960 56.287 -0.077 0.000 0.980 32 K CB 0.263 32.742 32.500 -0.036 0.000 0.838 32 K HN 0.181 nan 8.250 nan 0.000 0.481 33 c N 0.924 119.468 118.600 -0.094 0.000 2.912 33 c HA 0.276 4.847 4.570 0.000 0.000 0.274 33 c C 0.641 174.657 174.090 -0.124 0.000 1.248 33 c CA -0.398 55.879 56.329 -0.086 0.000 1.694 33 c CB 0.397 42.880 42.510 -0.045 0.000 2.024 33 c HN -0.110 nan 8.230 nan 0.000 0.605 34 V N 3.771 123.562 119.914 -0.205 0.000 2.325 34 V HA 0.315 4.435 4.120 0.000 0.000 0.280 34 V C -2.211 173.610 176.094 -0.455 0.000 1.016 34 V CA -1.203 60.930 62.300 -0.278 0.000 0.818 34 V CB 1.153 32.861 31.823 -0.193 0.000 1.019 34 V HN 0.213 nan 8.190 nan 0.000 0.434 35 P HA 0.214 nan 4.420 nan 0.000 0.271 35 P C -1.990 174.822 177.300 -0.814 0.000 1.218 35 P CA -1.395 61.373 63.100 -0.553 0.000 0.780 35 P CB 0.694 32.120 31.700 -0.456 0.000 0.901 36 P HA -0.166 nan 4.420 nan 0.000 0.231 36 P C 0.937 178.090 177.300 -0.245 0.000 1.158 36 P CA 1.324 64.109 63.100 -0.525 0.000 0.763 36 P CB -0.156 31.409 31.700 -0.225 0.000 0.805 37 H N -0.767 118.221 119.070 -0.136 0.000 2.363 37 H HA -0.025 4.531 4.556 0.000 0.000 0.301 37 H C 0.518 175.956 175.328 0.184 0.000 1.074 37 H CA 0.607 56.674 56.048 0.032 0.000 1.354 37 H CB -1.324 28.427 29.762 -0.017 0.000 1.397 37 H HN 0.164 nan 8.280 nan 0.000 0.516 38 Y N 0.709 121.056 120.300 0.078 0.000 3.125 38 Y HA -0.250 4.301 4.550 0.000 0.000 0.200 38 Y C 1.762 177.701 175.900 0.065 0.000 1.373 38 Y CA 0.525 58.655 58.100 0.050 0.000 1.180 38 Y CB -1.456 37.027 38.460 0.038 0.000 1.381 38 Y HN 0.116 nan 8.280 nan 0.000 0.501 39 K N 1.546 122.050 120.400 0.173 0.000 2.020 39 K HA -0.175 4.145 4.320 0.000 0.000 0.212 39 K C 0.563 177.223 176.600 0.100 0.000 1.050 39 K CA 2.427 58.786 56.287 0.119 0.000 0.929 39 K CB 0.160 32.709 32.500 0.081 0.000 0.714 39 K HN 0.743 nan 8.250 nan 0.000 0.443 40 E N -2.694 117.562 120.200 0.094 0.000 2.378 40 E HA 0.566 4.916 4.350 0.000 0.000 0.265 40 E C 0.225 176.882 176.600 0.096 0.000 0.932 40 E CA -0.296 56.151 56.400 0.077 0.000 0.795 40 E CB 1.481 31.211 29.700 0.051 0.000 1.296 40 E HN 0.013 nan 8.360 nan 0.000 0.438 41 A N 0.550 123.414 122.820 0.074 0.000 1.903 41 A HA 0.095 4.415 4.320 0.000 0.000 0.213 41 A C 1.331 178.956 177.584 0.067 0.000 1.185 41 A CA 1.230 53.313 52.037 0.076 0.000 0.628 41 A CB -1.017 18.012 19.000 0.048 0.000 0.830 41 A HN 0.757 nan 8.150 nan 0.000 0.446 42 E N -0.240 119.989 120.200 0.048 0.000 2.425 42 E HA 0.454 4.804 4.350 0.000 0.000 0.258 42 E C -0.181 176.444 176.600 0.042 0.000 1.151 42 E CA -0.285 56.138 56.400 0.039 0.000 0.958 42 E CB -0.178 29.539 29.700 0.028 0.000 0.968 42 E HN 0.462 nan 8.360 nan 0.000 0.451 43 L N 2.035 123.278 121.223 0.034 0.000 2.360 43 L HA 0.211 4.551 4.340 0.000 0.000 0.276 43 L C 1.215 178.096 176.870 0.018 0.000 1.121 43 L CA -0.299 54.558 54.840 0.028 0.000 0.845 43 L CB 1.235 43.308 42.059 0.023 0.000 1.143 43 L HN 0.707 nan 8.230 nan 0.000 0.452 44 S N 3.413 119.120 115.700 0.011 0.000 2.559 44 S HA -0.024 4.446 4.470 0.000 0.000 0.282 44 S C 1.393 175.996 174.600 0.005 0.000 1.336 44 S CA -0.561 57.643 58.200 0.007 0.000 1.037 44 S CB 0.726 63.926 63.200 -0.001 0.000 0.853 44 S HN 0.719 nan 8.310 nan 0.000 0.523 45 K N 4.425 124.828 120.400 0.005 0.000 2.000 45 K HA -0.136 4.184 4.320 0.000 0.000 0.218 45 K C 2.106 178.707 176.600 0.002 0.000 1.053 45 K CA 2.314 58.604 56.287 0.005 0.000 0.946 45 K CB -1.955 30.548 32.500 0.004 0.000 0.723 45 K HN 0.736 nan 8.250 nan 0.000 0.446 46 G N 1.639 110.438 108.800 -0.001 0.000 2.553 46 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 46 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 46 G C 1.475 176.370 174.900 -0.008 0.000 1.195 46 G CA 1.445 46.542 45.100 -0.005 0.000 0.779 46 G HN 0.641 nan 8.290 nan 0.000 0.577 47 E N -0.032 120.161 120.200 -0.013 0.000 2.164 47 E HA -0.250 4.101 4.350 0.000 0.000 0.206 47 E C 2.633 179.228 176.600 -0.007 0.000 1.032 47 E CA 1.444 57.833 56.400 -0.018 0.000 0.832 47 E CB -0.300 29.389 29.700 -0.019 0.000 0.742 47 E HN 0.433 nan 8.360 nan 0.000 0.460 48 S N -0.168 115.532 115.700 -0.000 0.000 2.387 48 S HA -0.086 4.384 4.470 0.000 0.000 0.226 48 S C 2.080 176.682 174.600 0.004 0.000 1.026 48 S CA 0.596 58.799 58.200 0.005 0.000 0.972 48 S CB 0.019 63.224 63.200 0.008 0.000 0.814 48 S HN 0.075 nan 8.310 nan 0.000 0.477 49 V N 0.825 120.740 119.914 0.002 0.000 2.237 49 V HA -0.210 3.910 4.120 0.000 0.000 0.245 49 V C 2.680 178.776 176.094 0.002 0.000 1.046 49 V CA 1.976 64.278 62.300 0.003 0.000 1.007 49 V CB -0.890 30.934 31.823 0.002 0.000 0.638 49 V HN 0.793 nan 8.190 nan 0.000 0.445 50 c N -0.239 118.359 118.600 -0.003 0.000 2.398 50 c HA -0.204 4.366 4.570 0.000 0.000 0.276 50 c C 2.652 176.740 174.090 -0.003 0.000 1.222 50 c CA 1.473 57.798 56.329 -0.006 0.000 1.746 50 c CB -1.242 41.258 42.510 -0.017 0.000 2.039 50 c HN 0.565 nan 8.230 nan 0.000 0.470 51 L N 0.421 121.641 121.223 -0.004 0.000 2.042 51 L HA -0.151 4.189 4.340 0.000 0.000 0.210 51 L C 2.514 179.387 176.870 0.004 0.000 1.076 51 L CA 2.063 56.901 54.840 -0.003 0.000 0.749 51 L CB -0.912 41.147 42.059 -0.001 0.000 0.893 51 L HN 0.418 nan 8.230 nan 0.000 0.432 52 D N -0.016 120.389 120.400 0.008 0.000 2.104 52 D HA -0.182 4.458 4.640 0.000 0.000 0.194 52 D C 2.323 178.635 176.300 0.020 0.000 0.994 52 D CA 1.365 55.373 54.000 0.014 0.000 0.830 52 D CB -0.057 40.751 40.800 0.013 0.000 0.959 52 D HN 0.319 nan 8.370 nan 0.000 0.452 53 R N 0.052 120.562 120.500 0.017 0.000 2.062 53 R HA -0.046 4.295 4.340 0.000 0.000 0.229 53 R C 2.623 178.943 176.300 0.033 0.000 1.128 53 R CA 0.968 57.082 56.100 0.022 0.000 0.960 53 R CB -0.893 29.417 30.300 0.016 0.000 0.855 53 R HN 0.226 nan 8.270 nan 0.000 0.432 54 c N 0.789 119.405 118.600 0.028 0.000 2.388 54 c HA -0.119 4.451 4.570 0.000 0.000 0.277 54 c C 2.619 176.749 174.090 0.067 0.000 1.210 54 c CA 1.004 57.359 56.329 0.043 0.000 1.743 54 c CB -0.811 41.708 42.510 0.015 0.000 2.047 54 c HN 0.335 nan 8.230 nan 0.000 0.458 55 V N 0.938 120.874 119.914 0.037 0.000 2.546 55 V HA -0.191 3.929 4.120 0.000 0.000 0.254 55 V C 2.706 178.852 176.094 0.087 0.000 1.076 55 V CA 2.394 64.721 62.300 0.045 0.000 1.087 55 V CB -1.088 30.747 31.823 0.019 0.000 0.674 55 V HN 0.800 nan 8.190 nan 0.000 0.470 56 S N 0.240 115.982 115.700 0.070 0.000 2.317 56 S HA -0.153 4.318 4.470 0.000 0.000 0.212 56 S C 2.375 177.024 174.600 0.081 0.000 1.030 56 S CA 1.873 60.114 58.200 0.067 0.000 0.970 56 S CB -0.382 62.846 63.200 0.046 0.000 0.928 56 S HN 0.543 nan 8.310 nan 0.000 0.451 57 K N 0.517 120.961 120.400 0.072 0.000 2.077 57 K HA -0.228 4.092 4.320 0.000 0.000 0.213 57 K C 2.011 178.662 176.600 0.085 0.000 1.051 57 K CA 2.329 58.655 56.287 0.065 0.000 0.929 57 K CB -2.022 30.514 32.500 0.059 0.000 0.715 57 K HN 0.726 nan 8.250 nan 0.000 0.451 58 Y N 0.921 121.232 120.300 0.017 0.000 2.128 58 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 58 Y C 2.221 178.152 175.900 0.051 0.000 1.154 58 Y CA 2.012 60.127 58.100 0.025 0.000 1.149 58 Y CB -0.195 38.266 38.460 0.001 0.000 0.976 58 Y HN 0.215 nan 8.280 nan 0.000 0.505 59 L N -0.017 121.301 121.223 0.158 0.000 1.956 59 L HA -0.271 4.069 4.340 0.000 0.000 0.216 59 L C 2.671 179.575 176.870 0.058 0.000 1.073 59 L CA 1.890 56.789 54.840 0.097 0.000 0.762 59 L CB -1.722 40.395 42.059 0.097 0.000 0.889 59 L HN 0.491 nan 8.230 nan 0.000 0.433 60 D N 0.714 121.138 120.400 0.040 0.000 2.205 60 D HA -0.258 4.382 4.640 0.000 0.000 0.190 60 D C 1.867 178.157 176.300 -0.016 0.000 1.002 60 D CA 2.190 56.201 54.000 0.018 0.000 0.848 60 D CB -0.670 40.138 40.800 0.013 0.000 0.975 60 D HN 0.200 nan 8.370 nan 0.000 0.449 61 I N 0.937 121.473 120.570 -0.057 0.000 2.300 61 I HA -0.253 3.917 4.170 0.000 0.000 0.252 61 I C 2.329 178.365 176.117 -0.134 0.000 1.119 61 I CA 1.860 63.097 61.300 -0.105 0.000 1.384 61 I CB -1.379 36.536 38.000 -0.143 0.000 1.062 61 I HN 0.574 nan 8.210 nan 0.000 0.426 62 H N 1.324 120.235 119.070 -0.265 0.000 2.436 62 H HA -0.081 4.475 4.556 0.000 0.000 0.294 62 H C 2.041 177.306 175.328 -0.105 0.000 1.048 62 H CA 1.901 57.811 56.048 -0.229 0.000 1.353 62 H CB 0.366 29.981 29.762 -0.245 0.000 1.414 62 H HN 0.442 nan 8.280 nan 0.000 0.536 63 E N 1.600 121.805 120.200 0.009 0.000 2.015 63 E HA -0.076 4.274 4.350 0.000 0.000 0.191 63 E C 2.024 178.567 176.600 -0.096 0.000 0.991 63 E CA 1.414 57.798 56.400 -0.026 0.000 0.802 63 E CB -1.133 28.592 29.700 0.042 0.000 0.759 63 E HN 0.793 nan 8.360 nan 0.000 0.447 67 K N 0.554 120.902 120.400 -0.087 0.000 1.990 67 K HA -0.084 4.236 4.320 0.000 0.000 0.225 67 K C 2.638 179.209 176.600 -0.048 0.000 1.053 67 K CA 4.004 60.259 56.287 -0.054 0.000 0.982 67 K CB -1.806 30.668 32.500 -0.043 0.000 0.734 67 K HN 1.321 nan 8.250 nan 0.000 0.448 68 K N 0.313 120.683 120.400 -0.050 0.000 2.052 68 K HA -0.107 4.213 4.320 0.000 0.000 0.215 68 K C 2.463 179.039 176.600 -0.040 0.000 1.053 68 K CA 2.104 58.367 56.287 -0.041 0.000 0.934 68 K CB -1.270 31.205 32.500 -0.042 0.000 0.717 68 K HN 0.457 nan 8.250 nan 0.000 0.450 69 L N 1.343 122.535 121.223 -0.052 0.000 1.997 69 L HA -0.220 4.120 4.340 0.000 0.000 0.216 69 L C 3.030 179.880 176.870 -0.034 0.000 1.074 69 L CA 3.261 58.074 54.840 -0.045 0.000 0.763 69 L CB -0.888 41.137 42.059 -0.058 0.000 0.890 69 L HN 0.734 nan 8.230 nan 0.000 0.434 70 T N -3.956 110.577 114.554 -0.034 0.000 2.915 70 T HA -0.203 4.147 4.350 0.000 0.000 0.269 70 T C 1.725 176.413 174.700 -0.020 0.000 1.071 70 T CA 1.186 63.272 62.100 -0.024 0.000 1.132 70 T CB -0.443 68.412 68.868 -0.022 0.000 0.878 70 T HN 0.524 nan 8.240 nan 0.000 0.479 71 E N 1.373 121.559 120.200 -0.022 0.000 2.005 71 E HA -0.116 4.234 4.350 0.000 0.000 0.198 71 E C 1.856 178.447 176.600 -0.015 0.000 1.010 71 E CA 1.288 57.677 56.400 -0.018 0.000 0.825 71 E CB -0.415 29.274 29.700 -0.019 0.000 0.769 71 E HN 0.555 nan 8.360 nan 0.000 0.456 72 L N 1.472 122.685 121.223 -0.017 0.000 2.757 72 L HA -0.101 4.239 4.340 0.000 0.000 0.243 72 L C 0.748 177.610 176.870 -0.012 0.000 1.182 72 L CA -0.099 54.732 54.840 -0.014 0.000 0.851 72 L CB -0.454 41.596 42.059 -0.016 0.000 0.989 72 L HN 0.017 nan 8.230 nan 0.000 0.457 76 D N -1.081 119.316 120.400 -0.005 0.000 2.363 76 D HA 0.038 4.678 4.640 0.000 0.000 0.214 76 D C 0.853 177.151 176.300 -0.004 0.000 1.093 76 D CA 0.568 54.565 54.000 -0.005 0.000 0.837 76 D CB 0.273 41.071 40.800 -0.005 0.000 0.948 76 D HN 0.385 nan 8.370 nan 0.000 0.507 77 E N 1.561 121.759 120.200 -0.004 0.000 2.445 77 E HA -0.117 4.233 4.350 0.000 0.000 0.204 77 E C 0.497 177.095 176.600 -0.003 0.000 1.194 77 E CA 0.167 56.565 56.400 -0.003 0.000 0.950 77 E CB -1.111 28.587 29.700 -0.003 0.000 0.976 77 E HN 0.255 nan 8.360 nan 0.000 0.519 78 E N -2.618 117.580 120.200 -0.003 0.000 2.791 78 E HA -0.200 4.150 4.350 0.000 0.000 0.271 78 E C 0.245 176.843 176.600 -0.003 0.000 1.044 78 E CA 0.994 57.393 56.400 -0.003 0.000 0.814 78 E CB -2.557 27.142 29.700 -0.003 0.000 1.400 78 E HN 0.643 nan 8.360 nan 0.000 0.423 82 R N 0.789 121.287 120.500 -0.003 0.000 2.210 82 R HA 0.471 4.811 4.340 0.000 0.000 0.203 82 R C 2.301 178.599 176.300 -0.004 0.000 1.010 82 R CA 1.409 57.507 56.100 -0.003 0.000 1.008 82 R CB -0.772 29.526 30.300 -0.003 0.000 0.923 82 R HN 0.431 nan 8.270 nan 0.000 0.469 83 V N 0.477 120.389 119.914 -0.004 0.000 2.788 83 V HA -0.050 4.070 4.120 0.000 0.000 0.251 83 V C 3.055 179.147 176.094 -0.004 0.000 1.068 83 V CA 1.742 64.039 62.300 -0.005 0.000 1.090 83 V CB 0.057 31.876 31.823 -0.006 0.000 0.710 83 V HN 0.751 nan 8.190 nan 0.000 0.467 84 Q N -0.407 119.391 119.800 -0.004 0.000 2.482 84 Q HA -0.088 4.252 4.340 0.000 0.000 0.209 84 Q C 1.753 177.751 176.000 -0.003 0.000 0.961 84 Q CA 1.240 57.041 55.803 -0.004 0.000 0.945 84 Q CB -0.465 28.271 28.738 -0.003 0.000 1.012 84 Q HN 0.832 nan 8.270 nan 0.000 0.515 85 Q N -1.786 118.012 119.800 -0.003 0.000 2.322 85 Q HA 0.272 4.613 4.340 0.000 0.000 0.250 85 Q C 2.488 178.486 176.000 -0.003 0.000 0.853 85 Q CA 0.719 56.520 55.803 -0.003 0.000 0.951 85 Q CB 0.534 29.271 28.738 -0.003 0.000 1.114 85 Q HN 0.599 nan 8.270 nan 0.000 0.523 86 S N 1.244 116.942 115.700 -0.003 0.000 2.377 86 S HA -0.056 4.414 4.470 0.000 0.000 0.223 86 S C 1.886 176.483 174.600 -0.004 0.000 1.030 86 S CA 1.138 59.336 58.200 -0.003 0.000 0.970 86 S CB -0.360 62.838 63.200 -0.004 0.000 0.830 86 S HN 0.141 nan 8.310 nan 0.000 0.473 87 S N 0.815 116.512 115.700 -0.004 0.000 2.626 87 S HA 0.294 4.764 4.470 0.000 0.000 0.245 87 S C 1.020 175.617 174.600 -0.004 0.000 0.973 87 S CA 0.961 59.158 58.200 -0.004 0.000 0.959 87 S CB -1.413 61.784 63.200 -0.005 0.000 0.762 87 S HN 1.758 nan 8.310 nan 0.000 0.539 88 G N 2.804 111.602 108.800 -0.003 0.000 2.547 88 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 88 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 88 G C -1.575 173.323 174.900 -0.003 0.000 0.871 88 G CA -0.438 44.661 45.100 -0.003 0.000 1.142 88 G HN 0.399 nan 8.290 nan 0.000 0.362 89 P HA -0.131 nan 4.420 nan 0.000 0.023 89 P C 1.111 178.409 177.300 -0.003 0.000 0.601 89 P CA 1.596 64.694 63.100 -0.003 0.000 1.020 89 P CB -0.968 30.731 31.700 -0.002 0.000 1.869 90 A N 0.000 122.818 122.820 -0.003 0.000 2.254 90 A HA 0.000 4.320 4.320 0.000 0.000 0.244 90 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 90 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 90 A HN 0.000 nan 8.150 nan 0.000 0.486