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 1l0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KMTTVQAAID YINGHQA 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.636 174.600 0.060 0.000 0.000 1 S CA 0.000 58.227 58.200 0.044 0.000 0.000 1 S CB 0.000 63.228 63.200 0.046 0.000 0.000 2 T N -0.109 114.481 114.554 0.060 0.000 2.788 2 T HA 0.563 4.925 4.350 0.020 0.000 0.287 2 T C 1.498 176.258 174.700 0.100 0.000 1.007 2 T CA -0.702 61.437 62.100 0.065 0.000 1.005 2 T CB 0.198 69.093 68.868 0.046 0.000 1.012 2 T HN 0.495 nan 8.240 nan 0.000 0.530 3 I N 0.340 120.966 120.570 0.093 0.000 2.286 3 I HA -0.119 4.063 4.170 0.020 0.000 0.248 3 I C 2.876 179.043 176.117 0.084 0.000 1.115 3 I CA 1.700 63.064 61.300 0.108 0.000 1.392 3 I CB -0.449 37.554 38.000 0.006 0.000 1.065 3 I HN 0.922 nan 8.210 nan 0.000 0.418 4 E N 1.506 121.737 120.200 0.052 0.000 2.070 4 E HA -0.295 4.067 4.350 0.020 0.000 0.197 4 E C 1.961 178.608 176.600 0.079 0.000 1.004 4 E CA 1.813 58.244 56.400 0.052 0.000 0.805 4 E CB -0.028 29.693 29.700 0.035 0.000 0.744 4 E HN 0.501 nan 8.360 nan 0.000 0.451 5 E N -0.143 120.105 120.200 0.079 0.000 2.077 5 E HA -0.177 4.184 4.350 0.020 0.000 0.193 5 E C 2.352 179.018 176.600 0.110 0.000 0.989 5 E CA 1.093 57.540 56.400 0.080 0.000 0.800 5 E CB -0.014 29.724 29.700 0.063 0.000 0.746 5 E HN 0.234 nan 8.360 nan 0.000 0.452 6 R N 0.192 120.789 120.500 0.161 0.000 2.090 6 R HA -0.052 4.300 4.340 0.020 0.000 0.228 6 R C 2.414 178.885 176.300 0.285 0.000 1.110 6 R CA 0.760 56.983 56.100 0.205 0.000 0.973 6 R CB -0.171 30.297 30.300 0.279 0.000 0.869 6 R HN 0.029 nan 8.270 nan 0.000 0.440 7 V N 1.579 121.688 119.914 0.326 0.000 2.343 7 V HA -0.244 3.887 4.120 0.020 0.000 0.247 7 V C 2.065 178.272 176.094 0.189 0.000 1.051 7 V CA 1.712 64.180 62.300 0.280 0.000 1.036 7 V CB -0.343 31.566 31.823 0.144 0.000 0.654 7 V HN 0.284 nan 8.190 nan 0.000 0.451 8 K N 0.219 120.704 120.400 0.142 0.000 2.148 8 K HA -0.218 4.113 4.320 0.020 0.000 0.204 8 K C 2.221 178.881 176.600 0.100 0.000 1.050 8 K CA 1.563 57.918 56.287 0.115 0.000 0.942 8 K CB -0.178 32.371 32.500 0.082 0.000 0.724 8 K HN 0.488 nan 8.250 nan 0.000 0.446 9 K N 1.168 121.623 120.400 0.092 0.000 2.025 9 K HA -0.132 4.200 4.320 0.020 0.000 0.207 9 K C 1.962 178.598 176.600 0.060 0.000 1.049 9 K CA 1.136 57.462 56.287 0.065 0.000 0.933 9 K CB 0.009 32.539 32.500 0.050 0.000 0.714 9 K HN -0.078 nan 8.250 nan 0.000 0.438 10 I N 1.742 122.358 120.570 0.077 0.000 2.226 10 I HA -0.237 3.945 4.170 0.020 0.000 0.245 10 I C 2.378 178.528 176.117 0.056 0.000 1.100 10 I CA 1.286 62.620 61.300 0.057 0.000 1.374 10 I CB -0.820 37.229 38.000 0.082 0.000 1.057 10 I HN 0.278 nan 8.210 nan 0.000 0.413 11 I N 0.731 121.355 120.570 0.091 0.000 2.179 11 I HA -0.226 3.956 4.170 0.020 0.000 0.242 11 I C 2.702 178.869 176.117 0.084 0.000 1.088 11 I CA 1.653 63.014 61.300 0.101 0.000 1.357 11 I CB -0.884 37.245 38.000 0.215 0.000 1.051 11 I HN 0.222 nan 8.210 nan 0.000 0.409 12 G N 0.178 109.026 108.800 0.079 0.000 2.418 12 G HA2 -0.228 3.744 3.960 0.020 0.000 0.217 12 G HA3 -0.228 3.744 3.960 0.020 0.000 0.217 12 G C 1.528 176.451 174.900 0.039 0.000 1.158 12 G CA 0.657 45.793 45.100 0.059 0.000 0.771 12 G HN 0.412 nan 8.290 nan 0.000 0.545 13 E N -0.174 120.044 120.200 0.030 0.000 2.051 13 E HA -0.133 4.229 4.350 0.020 0.000 0.192 13 E C 2.776 179.382 176.600 0.009 0.000 0.991 13 E CA 0.935 57.344 56.400 0.016 0.000 0.799 13 E CB -0.070 29.635 29.700 0.009 0.000 0.748 13 E HN 0.269 nan 8.360 nan 0.000 0.449 14 Q N 0.182 119.985 119.800 0.006 0.000 2.084 14 Q HA -0.082 4.270 4.340 0.020 0.000 0.202 14 Q C 2.184 178.182 176.000 -0.002 0.000 0.978 14 Q CA 1.067 56.865 55.803 -0.009 0.000 0.844 14 Q CB -0.008 28.713 28.738 -0.028 0.000 0.898 14 Q HN 0.358 nan 8.270 nan 0.000 0.426 15 L N -0.909 120.323 121.223 0.015 0.000 2.592 15 L HA 0.191 4.543 4.340 0.020 0.000 0.227 15 L C 0.931 177.817 176.870 0.026 0.000 1.127 15 L CA 0.331 55.186 54.840 0.026 0.000 0.884 15 L CB -0.160 41.934 42.059 0.058 0.000 1.065 15 L HN 0.275 nan 8.230 nan 0.000 0.457 16 G N 1.741 110.554 108.800 0.022 0.000 2.273 16 G HA2 -0.236 3.735 3.960 0.020 0.000 0.280 16 G HA3 -0.236 3.735 3.960 0.020 0.000 0.280 16 G C 0.102 175.016 174.900 0.024 0.000 1.047 16 G CA 0.422 45.533 45.100 0.019 0.000 0.869 16 G HN 0.294 nan 8.290 nan 0.000 0.502 17 V N -2.969 116.964 119.914 0.032 0.000 2.715 17 V HA 0.882 5.014 4.120 0.020 0.000 0.310 17 V C 0.469 176.581 176.094 0.031 0.000 1.054 17 V CA -1.148 61.172 62.300 0.034 0.000 0.928 17 V CB 1.828 33.679 31.823 0.046 0.000 1.007 17 V HN 0.635 nan 8.190 nan 0.000 0.437 18 K N 2.436 122.851 120.400 0.025 0.000 2.237 18 K HA 0.344 4.676 4.320 0.020 0.000 0.270 18 K C 0.472 177.087 176.600 0.025 0.000 1.015 18 K CA -0.593 55.707 56.287 0.022 0.000 0.949 18 K CB 1.024 33.534 32.500 0.016 0.000 0.976 18 K HN 0.571 nan 8.250 nan 0.000 0.472 19 Q N 1.858 121.672 119.800 0.024 0.000 2.112 19 Q HA -0.213 4.138 4.340 0.020 0.000 0.206 19 Q C 1.822 177.835 176.000 0.022 0.000 0.987 19 Q CA 2.061 57.880 55.803 0.027 0.000 0.858 19 Q CB -0.176 28.578 28.738 0.025 0.000 0.905 19 Q HN 0.877 nan 8.270 nan 0.000 0.420 20 E N 0.149 120.359 120.200 0.017 0.000 2.265 20 E HA -0.214 4.148 4.350 0.020 0.000 0.196 20 E C 1.359 177.965 176.600 0.010 0.000 0.996 20 E CA 1.118 57.525 56.400 0.012 0.000 0.832 20 E CB -0.218 29.488 29.700 0.010 0.000 0.756 20 E HN 0.503 nan 8.360 nan 0.000 0.491 21 E N 0.826 121.034 120.200 0.013 0.000 2.385 21 E HA 0.016 4.377 4.350 0.020 0.000 0.194 21 E C 0.089 176.694 176.600 0.010 0.000 1.013 21 E CA 0.025 56.431 56.400 0.010 0.000 0.866 21 E CB 0.570 30.279 29.700 0.014 0.000 0.832 21 E HN 0.004 nan 8.360 nan 0.000 0.500 22 V N 3.333 123.258 119.914 0.019 0.000 2.153 22 V HA 0.042 4.174 4.120 0.020 0.000 0.250 22 V C 0.425 176.522 176.094 0.005 0.000 1.334 22 V CA 0.047 62.359 62.300 0.021 0.000 1.249 22 V CB -0.591 31.262 31.823 0.050 0.000 1.371 22 V HN 0.220 nan 8.190 nan 0.000 0.498 23 T N -0.285 114.260 114.554 -0.016 0.000 2.868 23 T HA 0.188 4.550 4.350 0.020 0.000 0.292 23 T C 1.122 175.798 174.700 -0.040 0.000 1.028 23 T CA -0.481 61.606 62.100 -0.022 0.000 1.059 23 T CB 0.935 69.788 68.868 -0.025 0.000 0.991 23 T HN 0.340 nan 8.240 nan 0.000 0.531 24 N N 1.476 120.157 118.700 -0.032 0.000 2.244 24 N HA -0.094 4.658 4.740 0.020 0.000 0.183 24 N C 1.442 176.910 175.510 -0.070 0.000 1.016 24 N CA 1.137 54.163 53.050 -0.039 0.000 0.866 24 N CB -0.349 38.125 38.487 -0.022 0.000 0.980 24 N HN 0.830 nan 8.380 nan 0.000 0.430 25 N N 0.098 118.757 118.700 -0.068 0.000 2.322 25 N HA 0.123 4.875 4.740 0.020 0.000 0.194 25 N C -0.303 175.137 175.510 -0.117 0.000 1.126 25 N CA -0.172 52.829 53.050 -0.082 0.000 0.845 25 N CB -0.208 38.247 38.487 -0.054 0.000 0.976 25 N HN 0.025 nan 8.380 nan 0.000 0.475 26 A N 0.314 123.050 122.820 -0.140 0.000 2.488 26 A HA 0.325 4.657 4.320 0.020 0.000 0.249 26 A C 0.437 177.847 177.584 -0.290 0.000 1.083 26 A CA -0.322 51.615 52.037 -0.165 0.000 0.768 26 A CB -0.042 18.877 19.000 -0.135 0.000 1.017 26 A HN 0.344 nan 8.150 nan 0.000 0.496 27 S N 1.988 117.559 115.700 -0.216 0.000 2.528 27 S HA 0.345 4.827 4.470 0.020 0.000 0.277 27 S C 0.865 175.342 174.600 -0.205 0.000 1.297 27 S CA -0.439 57.619 58.200 -0.236 0.000 1.052 27 S CB -0.351 62.790 63.200 -0.099 0.000 0.917 27 S HN 0.474 nan 8.310 nan 0.000 0.492 28 F N 3.440 123.390 119.950 -0.000 0.000 2.095 28 F HA -0.124 4.409 4.527 0.011 0.000 0.298 28 F C 2.331 178.130 175.800 -0.001 0.000 1.104 28 F CA 1.207 59.207 58.000 -0.001 0.000 1.232 28 F CB -0.355 38.643 39.000 -0.004 0.000 0.987 28 F HN 0.466 nan 8.300 nan 0.000 0.475 29 V N -0.705 119.315 119.914 0.175 0.000 2.446 29 V HA -0.132 4.000 4.120 0.020 0.000 0.244 29 V C 1.908 178.033 176.094 0.052 0.000 1.039 29 V CA 1.505 63.865 62.300 0.099 0.000 1.045 29 V CB -0.346 31.525 31.823 0.079 0.000 0.681 29 V HN 0.237 nan 8.190 nan 0.000 0.459 30 E N -0.471 119.745 120.200 0.026 0.000 2.447 30 E HA -0.010 4.352 4.350 0.020 0.000 0.195 30 E C 1.095 177.694 176.600 -0.001 0.000 1.028 30 E CA 0.532 56.937 56.400 0.007 0.000 0.876 30 E CB 0.218 29.916 29.700 -0.004 0.000 0.885 30 E HN 0.624 nan 8.360 nan 0.000 0.500 31 D N -0.554 119.842 120.400 -0.006 0.000 2.504 31 D HA 0.124 4.776 4.640 0.020 0.000 0.276 31 D C 1.430 177.737 176.300 0.011 0.000 1.073 31 D CA 0.074 54.068 54.000 -0.010 0.000 0.905 31 D CB 0.818 41.596 40.800 -0.037 0.000 1.350 31 D HN 0.086 nan 8.370 nan 0.000 0.496 32 L N 0.535 121.779 121.223 0.035 0.000 2.741 32 L HA 0.325 4.676 4.340 0.020 0.000 0.237 32 L C 1.092 178.006 176.870 0.074 0.000 1.178 32 L CA 0.091 54.971 54.840 0.066 0.000 0.973 32 L CB 0.384 42.516 42.059 0.121 0.000 1.255 32 L HN 0.049 nan 8.230 nan 0.000 0.498 33 G N 0.935 109.770 108.800 0.057 0.000 2.168 33 G HA2 -0.314 3.658 3.960 0.020 0.000 0.257 33 G HA3 -0.314 3.658 3.960 0.020 0.000 0.257 33 G C 0.479 175.409 174.900 0.050 0.000 0.997 33 G CA 0.238 45.365 45.100 0.045 0.000 0.708 33 G HN 0.543 nan 8.290 nan 0.000 0.520 34 A N 0.356 123.221 122.820 0.075 0.000 2.488 34 A HA 0.531 4.863 4.320 0.020 0.000 0.249 34 A C 0.723 178.329 177.584 0.036 0.000 1.083 34 A CA 0.720 52.793 52.037 0.059 0.000 0.768 34 A CB 0.273 19.325 19.000 0.086 0.000 1.017 34 A HN 0.880 nan 8.150 nan 0.000 0.496 35 D N 1.465 121.875 120.400 0.017 0.000 2.549 35 D HA 0.361 5.013 4.640 0.020 0.000 0.270 35 D C 0.934 177.233 176.300 -0.001 0.000 1.181 35 D CA 0.010 54.016 54.000 0.009 0.000 1.070 35 D CB 0.204 41.008 40.800 0.005 0.000 1.154 35 D HN 0.176 nan 8.370 nan 0.000 0.602 36 S N -1.019 114.679 115.700 -0.004 0.000 2.383 36 S HA -0.100 4.382 4.470 0.020 0.000 0.227 36 S C 1.687 176.275 174.600 -0.020 0.000 1.026 36 S CA 0.510 58.704 58.200 -0.010 0.000 0.981 36 S CB -0.467 62.729 63.200 -0.008 0.000 0.818 36 S HN 0.500 nan 8.310 nan 0.000 0.472 37 L N 2.468 123.680 121.223 -0.018 0.000 2.042 37 L HA -0.145 4.206 4.340 0.020 0.000 0.210 37 L C 1.534 178.382 176.870 -0.036 0.000 1.076 37 L CA 1.875 56.700 54.840 -0.025 0.000 0.749 37 L CB -0.779 41.269 42.059 -0.019 0.000 0.893 37 L HN 0.104 nan 8.230 nan 0.000 0.432 38 D N -0.807 119.573 120.400 -0.034 0.000 2.149 38 D HA -0.193 4.459 4.640 0.020 0.000 0.198 38 D C 2.209 178.457 176.300 -0.087 0.000 0.990 38 D CA 1.966 55.936 54.000 -0.050 0.000 0.839 38 D CB -0.354 40.426 40.800 -0.033 0.000 0.948 38 D HN 0.606 nan 8.370 nan 0.000 0.460 39 T N -0.669 113.838 114.554 -0.078 0.000 2.746 39 T HA -0.158 4.204 4.350 0.020 0.000 0.267 39 T C 2.241 176.870 174.700 -0.119 0.000 1.039 39 T CA 2.142 64.173 62.100 -0.114 0.000 1.142 39 T CB -0.898 67.928 68.868 -0.071 0.000 0.866 39 T HN 0.135 nan 8.240 nan 0.000 0.444 40 V N 0.164 120.029 119.914 -0.082 0.000 2.548 40 V HA 0.043 4.174 4.120 0.020 0.000 0.249 40 V C 2.353 178.400 176.094 -0.078 0.000 1.055 40 V CA 1.477 63.731 62.300 -0.076 0.000 1.065 40 V CB -0.934 30.857 31.823 -0.053 0.000 0.681 40 V HN 0.447 nan 8.190 nan 0.000 0.462 41 E N 0.307 120.463 120.200 -0.073 0.000 2.152 41 E HA -0.108 4.254 4.350 0.020 0.000 0.192 41 E C 2.055 178.605 176.600 -0.084 0.000 0.983 41 E CA 1.254 57.615 56.400 -0.065 0.000 0.818 41 E CB -0.150 29.519 29.700 -0.051 0.000 0.758 41 E HN 0.532 nan 8.360 nan 0.000 0.467 42 L N 0.797 121.945 121.223 -0.124 0.000 2.027 42 L HA -0.144 4.208 4.340 0.020 0.000 0.206 42 L C 2.213 178.993 176.870 -0.150 0.000 1.074 42 L CA 1.369 56.111 54.840 -0.165 0.000 0.745 42 L CB -0.502 41.374 42.059 -0.305 0.000 0.898 42 L HN -0.077 nan 8.230 nan 0.000 0.433 43 V N -0.244 119.573 119.914 -0.161 0.000 2.287 43 V HA -0.385 3.747 4.120 0.020 0.000 0.248 43 V C 2.651 178.696 176.094 -0.082 0.000 1.053 43 V CA 2.337 64.556 62.300 -0.136 0.000 1.027 43 V CB -0.613 31.126 31.823 -0.140 0.000 0.646 43 V HN 0.621 nan 8.190 nan 0.000 0.447 44 M N -0.040 119.519 119.600 -0.069 0.000 2.108 44 M HA -0.187 4.304 4.480 0.020 0.000 0.261 44 M C 2.122 178.406 176.300 -0.028 0.000 1.066 44 M CA 2.337 57.611 55.300 -0.043 0.000 1.107 44 M CB -0.292 32.283 32.600 -0.041 0.000 1.356 44 M HN 0.340 nan 8.290 nan 0.000 0.406 45 A N 0.592 123.392 122.820 -0.033 0.000 1.902 45 A HA -0.117 4.215 4.320 0.020 0.000 0.217 45 A C 1.997 179.589 177.584 0.013 0.000 1.181 45 A CA 1.441 53.465 52.037 -0.022 0.000 0.623 45 A CB -0.932 18.051 19.000 -0.028 0.000 0.818 45 A HN 0.604 nan 8.150 nan 0.000 0.443 46 L N -0.764 120.489 121.223 0.050 0.000 2.056 46 L HA -0.187 4.165 4.340 0.020 0.000 0.207 46 L C 2.625 179.623 176.870 0.213 0.000 1.078 46 L CA 1.540 56.497 54.840 0.194 0.000 0.749 46 L CB -0.636 41.507 42.059 0.140 0.000 0.901 46 L HN 0.464 nan 8.230 nan 0.000 0.433 47 E N -0.178 120.075 120.200 0.089 0.000 2.085 47 E HA -0.224 4.138 4.350 0.020 0.000 0.194 47 E C 2.126 178.769 176.600 0.073 0.000 0.994 47 E CA 1.095 57.544 56.400 0.083 0.000 0.801 47 E CB 0.028 29.742 29.700 0.023 0.000 0.743 47 E HN 0.389 nan 8.360 nan 0.000 0.453 48 E N 0.605 120.820 120.200 0.024 0.000 2.107 48 E HA -0.173 4.188 4.350 0.020 0.000 0.191 48 E C 1.893 178.458 176.600 -0.059 0.000 0.982 48 E CA 0.893 57.286 56.400 -0.011 0.000 0.809 48 E CB -0.149 29.533 29.700 -0.029 0.000 0.756 48 E HN 0.218 nan 8.360 nan 0.000 0.459 49 E N -0.366 119.759 120.200 -0.125 0.000 2.150 49 E HA -0.091 4.271 4.350 0.020 0.000 0.193 49 E C 0.960 177.264 176.600 -0.493 0.000 0.985 49 E CA 0.957 57.124 56.400 -0.388 0.000 0.814 49 E CB -0.139 29.185 29.700 -0.626 0.000 0.752 49 E HN 0.234 nan 8.360 nan 0.000 0.466 50 F N -0.192 119.774 119.950 0.027 0.000 2.661 50 F HA 0.225 4.760 4.527 0.012 0.000 0.306 50 F C 0.147 175.972 175.800 0.041 0.000 1.094 50 F CA -0.105 57.919 58.000 0.040 0.000 1.254 50 F CB 0.576 39.612 39.000 0.060 0.000 1.040 50 F HN -0.145 nan 8.300 nan 0.000 0.562 51 D N 1.841 122.328 120.400 0.146 0.000 2.697 51 D HA -0.227 4.425 4.640 0.020 0.000 0.235 51 D C -0.197 176.176 176.300 0.121 0.000 1.167 51 D CA 1.104 55.163 54.000 0.099 0.000 0.656 51 D CB -0.735 40.108 40.800 0.071 0.000 1.025 51 D HN 0.239 nan 8.370 nan 0.000 0.419 52 T N -0.121 114.519 114.554 0.144 0.000 2.903 52 T HA 0.453 4.815 4.350 0.020 0.000 0.299 52 T C -0.987 173.776 174.700 0.105 0.000 1.093 52 T CA -0.771 61.412 62.100 0.140 0.000 1.002 52 T CB 1.482 70.465 68.868 0.193 0.000 1.127 52 T HN 0.013 nan 8.240 nan 0.000 0.488 53 E N 2.442 122.694 120.200 0.088 0.000 2.277 53 E HA 0.447 4.809 4.350 0.020 0.000 0.274 53 E C -0.465 176.147 176.600 0.020 0.000 1.022 53 E CA -0.397 56.028 56.400 0.042 0.000 0.853 53 E CB 1.435 31.157 29.700 0.036 0.000 1.086 53 E HN 0.545 nan 8.360 nan 0.000 0.397 54 I N 3.895 124.409 120.570 -0.093 0.000 2.420 54 I HA 0.210 4.392 4.170 0.020 0.000 0.282 54 I C -2.227 173.790 176.117 -0.167 0.000 1.019 54 I CA -2.182 58.950 61.300 -0.280 0.000 1.130 54 I CB 1.621 39.335 38.000 -0.476 0.000 1.262 54 I HN 0.063 nan 8.210 nan 0.000 0.454 55 P HA 0.026 nan 4.420 nan 0.000 0.266 55 P C 0.060 177.313 177.300 -0.078 0.000 1.195 55 P CA -0.007 63.060 63.100 -0.054 0.000 0.768 55 P CB 0.689 32.386 31.700 -0.006 0.000 0.838 56 D N 2.101 122.467 120.400 -0.056 0.000 2.178 56 D HA -0.176 4.476 4.640 0.020 0.000 0.201 56 D C 1.572 177.845 176.300 -0.045 0.000 0.980 56 D CA 1.358 55.324 54.000 -0.057 0.000 0.842 56 D CB -0.184 40.591 40.800 -0.041 0.000 0.948 56 D HN 0.658 nan 8.370 nan 0.000 0.472 57 E N 1.128 121.312 120.200 -0.026 0.000 2.150 57 E HA -0.141 4.220 4.350 0.020 0.000 0.193 57 E C 1.629 178.222 176.600 -0.012 0.000 0.985 57 E CA 0.959 57.352 56.400 -0.012 0.000 0.814 57 E CB -0.295 29.407 29.700 0.002 0.000 0.752 57 E HN 0.292 nan 8.360 nan 0.000 0.466 58 E N 0.792 120.977 120.200 -0.026 0.000 2.122 58 E HA -0.021 4.341 4.350 0.020 0.000 0.190 58 E C 2.193 178.745 176.600 -0.080 0.000 0.977 58 E CA 0.624 57.006 56.400 -0.031 0.000 0.820 58 E CB -0.079 29.607 29.700 -0.024 0.000 0.770 58 E HN 0.413 nan 8.360 nan 0.000 0.462 59 A N 1.861 124.606 122.820 -0.125 0.000 1.940 59 A HA -0.277 4.055 4.320 0.020 0.000 0.219 59 A C 2.063 179.616 177.584 -0.052 0.000 1.176 59 A CA 1.796 53.760 52.037 -0.121 0.000 0.631 59 A CB -0.535 18.382 19.000 -0.139 0.000 0.814 59 A HN 0.304 nan 8.150 nan 0.000 0.446 60 E N -0.069 120.112 120.200 -0.032 0.000 2.160 60 E HA -0.190 4.172 4.350 0.020 0.000 0.195 60 E C 1.572 178.180 176.600 0.013 0.000 0.991 60 E CA 1.460 57.855 56.400 -0.008 0.000 0.810 60 E CB -0.092 29.604 29.700 -0.007 0.000 0.742 60 E HN 0.599 nan 8.360 nan 0.000 0.466 61 K N -0.244 120.165 120.400 0.015 0.000 2.374 61 K HA 0.153 4.485 4.320 0.020 0.000 0.196 61 K C 0.485 177.116 176.600 0.050 0.000 1.023 61 K CA -0.172 56.133 56.287 0.031 0.000 1.103 61 K CB 0.271 32.789 32.500 0.030 0.000 0.848 61 K HN 0.191 nan 8.250 nan 0.000 0.528 62 M N 2.192 121.827 119.600 0.059 0.000 3.396 62 M HA 0.020 4.511 4.480 0.020 0.000 0.255 62 M C 0.406 176.850 176.300 0.241 0.000 1.398 62 M CA 0.201 55.568 55.300 0.111 0.000 1.554 62 M CB 0.074 32.702 32.600 0.046 0.000 1.070 62 M HN -0.004 nan 8.290 nan 0.000 0.587 63 T N -2.583 112.065 114.554 0.157 0.000 3.040 63 T HA 0.171 4.532 4.350 0.020 0.000 0.250 63 T C 0.653 175.306 174.700 -0.078 0.000 1.058 63 T CA 0.363 62.560 62.100 0.162 0.000 0.988 63 T CB -0.234 68.675 68.868 0.069 0.000 0.993 63 T HN 0.563 nan 8.240 nan 0.000 0.519 64 T N -1.726 112.699 114.554 -0.215 0.000 2.916 64 T HA 0.603 4.965 4.350 0.020 0.000 0.292 64 T C 1.168 175.513 174.700 -0.591 0.000 1.064 64 T CA -0.582 61.206 62.100 -0.520 0.000 1.011 64 T CB 1.761 70.485 68.868 -0.240 0.000 1.152 64 T HN -0.191 nan 8.240 nan 0.000 0.510 65 V N 1.136 120.662 119.914 -0.647 0.000 2.282 65 V HA -0.185 3.947 4.120 0.020 0.000 0.249 65 V C 2.967 179.039 176.094 -0.036 0.000 1.057 65 V CA 2.361 64.518 62.300 -0.239 0.000 1.032 65 V CB -0.975 30.755 31.823 -0.155 0.000 0.645 65 V HN 0.985 nan 8.190 nan 0.000 0.447 66 Q N 0.156 119.918 119.800 -0.064 0.000 2.124 66 Q HA -0.134 4.218 4.340 0.020 0.000 0.202 66 Q C 2.130 178.147 176.000 0.028 0.000 0.977 66 Q CA 1.982 57.779 55.803 -0.010 0.000 0.850 66 Q CB -0.612 28.111 28.738 -0.024 0.000 0.901 66 Q HN 0.628 nan 8.270 nan 0.000 0.429 67 A N 0.087 122.927 122.820 0.034 0.000 1.908 67 A HA -0.114 4.218 4.320 0.020 0.000 0.218 67 A C 2.258 179.927 177.584 0.142 0.000 1.181 67 A CA 1.961 54.050 52.037 0.086 0.000 0.627 67 A CB -1.130 17.922 19.000 0.087 0.000 0.818 67 A HN 0.504 nan 8.150 nan 0.000 0.445 68 A N -0.200 122.729 122.820 0.182 0.000 1.898 68 A HA -0.013 4.319 4.320 0.020 0.000 0.216 68 A C 2.110 179.764 177.584 0.118 0.000 1.181 68 A CA 1.366 53.513 52.037 0.183 0.000 0.620 68 A CB -0.580 18.589 19.000 0.283 0.000 0.819 68 A HN 0.489 nan 8.150 nan 0.000 0.442 69 I N 0.140 120.761 120.570 0.086 0.000 2.163 69 I HA -0.269 3.913 4.170 0.020 0.000 0.243 69 I C 1.811 177.939 176.117 0.018 0.000 1.085 69 I CA 1.631 62.945 61.300 0.024 0.000 1.347 69 I CB -0.483 37.532 38.000 0.024 0.000 1.044 69 I HN 0.241 nan 8.210 nan 0.000 0.408 70 D N -0.140 120.292 120.400 0.052 0.000 2.144 70 D HA -0.216 4.435 4.640 0.020 0.000 0.200 70 D C 1.902 178.249 176.300 0.078 0.000 0.978 70 D CA 1.232 55.259 54.000 0.045 0.000 0.833 70 D CB -0.391 40.440 40.800 0.051 0.000 0.961 70 D HN 0.383 nan 8.370 nan 0.000 0.470 71 Y N 1.302 121.623 120.300 0.036 0.000 2.114 71 Y HA -0.210 4.350 4.550 0.017 0.000 0.284 71 Y C 2.158 178.112 175.900 0.090 0.000 1.143 71 Y CA 1.372 59.526 58.100 0.091 0.000 1.135 71 Y CB -0.100 38.357 38.460 -0.005 0.000 0.980 71 Y HN -0.147 nan 8.280 nan 0.000 0.499 72 I N 0.725 121.356 120.570 0.100 0.000 2.226 72 I HA -0.316 3.866 4.170 0.020 0.000 0.245 72 I C 1.997 178.022 176.117 -0.153 0.000 1.100 72 I CA 1.385 62.612 61.300 -0.123 0.000 1.374 72 I CB -1.470 36.222 38.000 -0.514 0.000 1.057 72 I HN 0.383 nan 8.210 nan 0.000 0.413 73 N N 1.184 119.811 118.700 -0.121 0.000 2.205 73 N HA -0.114 4.637 4.740 0.020 0.000 0.186 73 N C 1.845 177.292 175.510 -0.105 0.000 1.015 73 N CA 1.516 54.508 53.050 -0.097 0.000 0.862 73 N CB -0.360 38.087 38.487 -0.066 0.000 0.986 73 N HN 0.434 nan 8.380 nan 0.000 0.429 74 G N -1.858 106.864 108.800 -0.130 0.000 2.813 74 G HA2 -0.083 3.889 3.960 0.020 0.000 0.209 74 G HA3 -0.083 3.889 3.960 0.020 0.000 0.209 74 G C 0.051 174.671 174.900 -0.466 0.000 1.150 74 G CA 0.212 45.157 45.100 -0.258 0.000 0.785 74 G HN 0.398 nan 8.290 nan 0.000 0.535 75 H N -0.303 118.604 119.070 -0.271 0.000 2.674 75 H HA 0.294 4.861 4.556 0.019 0.000 0.235 75 H C 0.106 175.369 175.328 -0.108 0.000 1.330 75 H CA -0.588 55.319 56.048 -0.235 0.000 1.052 75 H CB 0.191 29.724 29.762 -0.381 0.000 1.954 75 H HN 0.209 nan 8.280 nan 0.000 0.566 76 Q N 1.056 120.843 119.800 -0.021 0.000 2.311 76 Q HA 0.444 4.796 4.340 0.020 0.000 0.272 76 Q C 0.162 176.188 176.000 0.043 0.000 1.012 76 Q CA -0.082 55.733 55.803 0.020 0.000 0.891 76 Q CB 1.216 29.954 28.738 0.001 0.000 1.201 76 Q HN 0.557 nan 8.270 nan 0.000 0.391 77 A N 0.000 122.867 122.820 0.078 0.000 0.000 77 A HA 0.000 4.332 4.320 0.020 0.000 0.000 77 A CA 0.000 52.082 52.037 0.075 0.000 0.000 77 A CB 0.000 19.059 19.000 0.099 0.000 0.000 77 A HN 0.000 nan 8.150 nan 0.000 0.000