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 2ow8_1_s DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.301 177.300 0.001 0.000 0.000 16 P CA 0.000 63.100 63.100 0.000 0.000 0.000 16 P CB 0.000 31.700 31.700 0.000 0.000 0.000 17 S N 0.475 116.177 115.700 0.002 0.000 4.229 17 S HA 0.008 4.478 4.470 -0.000 0.000 0.404 17 S C -0.366 174.236 174.600 0.003 0.000 0.913 17 S CA 0.578 58.779 58.200 0.003 0.000 1.076 17 S CB -1.367 61.834 63.200 0.002 0.000 0.768 17 S HN 0.855 nan 8.310 nan 0.000 0.550 18 R N -0.641 119.862 120.500 0.004 0.000 2.687 18 R HA 0.700 5.040 4.340 -0.000 0.000 0.265 18 R C -0.984 175.320 176.300 0.007 0.000 1.048 18 R CA -1.347 54.756 56.100 0.005 0.000 0.884 18 R CB 0.462 30.764 30.300 0.004 0.000 1.258 18 R HN 0.092 nan 8.270 nan 0.000 0.469 19 K N 1.004 121.409 120.400 0.009 0.000 2.066 19 K HA 0.675 4.995 4.320 -0.000 0.000 0.261 19 K C -0.284 176.324 176.600 0.013 0.000 0.992 19 K CA -0.113 56.180 56.287 0.010 0.000 1.309 19 K CB 0.134 32.641 32.500 0.011 0.000 2.459 19 K HN 0.756 nan 8.250 nan 0.000 0.942 20 A N 0.932 123.761 122.820 0.016 0.000 2.611 20 A HA -0.107 4.213 4.320 -0.000 0.000 0.239 20 A C -0.825 176.773 177.584 0.024 0.000 0.995 20 A CA 0.726 52.775 52.037 0.020 0.000 0.813 20 A CB -0.434 18.580 19.000 0.023 0.000 0.880 20 A HN 0.336 nan 8.150 nan 0.000 0.481 21 K N 2.698 123.114 120.400 0.026 0.000 2.347 21 K HA 0.433 4.753 4.320 -0.000 0.000 0.262 21 K C 0.739 177.367 176.600 0.046 0.000 1.052 21 K CA -0.341 55.964 56.287 0.029 0.000 0.946 21 K CB 1.359 33.873 32.500 0.022 0.000 1.220 21 K HN 0.358 nan 8.250 nan 0.000 0.450 22 V N 2.165 122.115 119.914 0.060 0.000 2.358 22 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 22 V C 2.068 178.237 176.094 0.125 0.000 1.047 22 V CA 1.504 63.866 62.300 0.104 0.000 1.035 22 V CB -0.226 31.683 31.823 0.143 0.000 0.658 22 V HN 0.670 nan 8.190 nan 0.000 0.452 23 K N 0.877 121.324 120.400 0.078 0.000 2.211 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 23 K C 1.888 178.531 176.600 0.071 0.000 1.047 23 K CA 1.557 57.884 56.287 0.066 0.000 0.935 23 K CB -0.469 32.031 32.500 -0.000 0.000 0.728 23 K HN 0.441 nan 8.250 nan 0.000 0.452 24 A N -0.513 122.342 122.820 0.058 0.000 1.835 24 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 24 A C 2.217 179.839 177.584 0.064 0.000 1.210 24 A CA 1.980 54.047 52.037 0.049 0.000 0.605 24 A CB -1.258 17.762 19.000 0.034 0.000 0.860 24 A HN 0.367 nan 8.150 nan 0.000 0.447 25 T N -0.167 114.426 114.554 0.066 0.000 2.653 25 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 25 T C 0.707 175.458 174.700 0.085 0.000 1.037 25 T CA 1.534 63.673 62.100 0.065 0.000 1.159 25 T CB -0.544 68.360 68.868 0.060 0.000 0.859 25 T HN 0.192 nan 8.240 nan 0.000 0.449 26 L N 1.906 123.207 121.223 0.129 0.000 2.325 26 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 26 L C 0.956 177.930 176.870 0.173 0.000 1.089 26 L CA -0.415 54.536 54.840 0.186 0.000 0.836 26 L CB 0.033 42.277 42.059 0.308 0.000 1.184 26 L HN 0.119 nan 8.230 nan 0.000 0.444 27 G N 4.103 112.997 108.800 0.157 0.000 2.608 27 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 27 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 27 G C -0.691 174.272 174.900 0.105 0.000 1.572 27 G CA -0.397 44.770 45.100 0.111 0.000 1.064 27 G HN 0.640 nan 8.290 nan 0.000 0.556 28 E N -0.027 120.214 120.200 0.068 0.000 2.109 28 E HA 0.492 4.841 4.350 -0.000 0.000 0.278 28 E C -0.751 175.891 176.600 0.070 0.000 0.954 28 E CA -0.362 56.033 56.400 -0.008 0.000 0.779 28 E CB 1.334 31.021 29.700 -0.021 0.000 1.093 28 E HN 0.403 nan 8.360 nan 0.000 0.401 29 F N -0.981 118.977 119.950 0.013 0.000 2.706 29 F HA 0.512 5.039 4.527 -0.000 0.000 0.328 29 F C -0.389 175.411 175.800 0.000 0.000 1.123 29 F CA -1.635 56.365 58.000 -0.001 0.000 0.978 29 F CB 0.875 39.869 39.000 -0.010 0.000 1.404 29 F HN 0.059 nan 8.300 nan 0.000 0.497 30 D N 2.819 123.438 120.400 0.366 0.000 2.455 30 D HA 0.131 4.771 4.640 -0.000 0.000 0.234 30 D C 1.115 177.596 176.300 0.301 0.000 1.224 30 D CA -0.056 54.065 54.000 0.200 0.000 0.999 30 D CB 0.592 41.465 40.800 0.122 0.000 1.072 30 D HN 0.630 nan 8.370 nan 0.000 0.514 31 L N 2.049 123.320 121.223 0.080 0.000 2.492 31 L HA 0.200 4.540 4.340 -0.000 0.000 0.223 31 L C 1.638 178.583 176.870 0.126 0.000 1.132 31 L CA 0.373 55.311 54.840 0.163 0.000 0.850 31 L CB -0.811 41.215 42.059 -0.055 0.000 0.966 31 L HN 0.112 nan 8.230 nan 0.000 0.454 32 R N 1.192 121.737 120.500 0.075 0.000 2.339 32 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 32 R C 0.009 176.366 176.300 0.095 0.000 1.018 32 R CA 0.247 56.388 56.100 0.070 0.000 1.036 32 R CB -0.317 30.009 30.300 0.043 0.000 0.899 32 R HN 0.636 nan 8.270 nan 0.000 0.473 33 D N -2.454 118.011 120.400 0.110 0.000 2.392 33 D HA 0.071 4.711 4.640 -0.000 0.000 0.246 33 D C 0.329 176.692 176.300 0.104 0.000 1.013 33 D CA -0.732 53.308 54.000 0.066 0.000 0.993 33 D CB 0.683 41.467 40.800 -0.027 0.000 1.219 33 D HN 0.038 nan 8.370 nan 0.000 0.538 34 Y N -0.070 120.253 120.300 0.039 0.000 2.609 34 Y HA 0.366 4.916 4.550 -0.000 0.000 0.281 34 Y C 2.001 177.890 175.900 -0.019 0.000 1.132 34 Y CA -0.097 58.011 58.100 0.013 0.000 1.264 34 Y CB -0.382 38.083 38.460 0.008 0.000 1.325 34 Y HN 0.199 nan 8.280 nan 0.000 0.514 35 R N 1.250 121.140 120.500 -1.017 0.000 2.191 35 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 35 R C 0.124 176.276 176.300 -0.246 0.000 1.127 35 R CA 1.957 57.687 56.100 -0.617 0.000 0.943 35 R CB -1.069 28.897 30.300 -0.556 0.000 0.891 35 R HN 0.342 nan 8.270 nan 0.000 0.439 36 N N 1.451 120.000 118.700 -0.252 0.000 3.027 36 N HA 0.018 4.758 4.740 -0.000 0.000 0.309 36 N C 0.668 176.016 175.510 -0.270 0.000 1.222 36 N CA 0.145 53.025 53.050 -0.282 0.000 1.187 36 N CB 0.743 38.981 38.487 -0.415 0.000 1.458 36 N HN 0.067 nan 8.380 nan 0.000 0.535 37 V N 0.721 120.537 119.914 -0.162 0.000 2.535 37 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 37 V C 1.404 177.389 176.094 -0.181 0.000 1.045 37 V CA 1.278 63.504 62.300 -0.124 0.000 1.058 37 V CB -0.142 31.663 31.823 -0.030 0.000 0.689 37 V HN 0.341 nan 8.190 nan 0.000 0.461 38 E N 0.368 120.461 120.200 -0.177 0.000 2.338 38 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 38 E C 1.847 178.286 176.600 -0.269 0.000 1.007 38 E CA 0.757 57.049 56.400 -0.180 0.000 0.849 38 E CB -0.408 29.210 29.700 -0.137 0.000 0.774 38 E HN 0.454 nan 8.360 nan 0.000 0.506 39 V N 0.172 119.860 119.914 -0.376 0.000 2.492 39 V HA -0.060 4.060 4.120 -0.000 0.000 0.241 39 V C 1.972 177.660 176.094 -0.677 0.000 1.041 39 V CA 0.805 62.759 62.300 -0.577 0.000 1.057 39 V CB -0.313 30.985 31.823 -0.874 0.000 0.711 39 V HN 0.188 nan 8.190 nan 0.000 0.468 40 L N 0.907 121.814 121.223 -0.528 0.000 2.027 40 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 40 L C 2.663 179.188 176.870 -0.575 0.000 1.074 40 L CA 1.660 56.251 54.840 -0.415 0.000 0.745 40 L CB -0.905 41.091 42.059 -0.105 0.000 0.898 40 L HN 0.328 nan 8.230 nan 0.000 0.433 41 K N 1.640 121.836 120.400 -0.340 0.000 2.281 41 K HA -0.245 4.075 4.320 -0.000 0.000 0.203 41 K C 1.971 178.396 176.600 -0.290 0.000 1.046 41 K CA 1.574 57.723 56.287 -0.230 0.000 0.938 41 K CB -0.526 31.891 32.500 -0.138 0.000 0.737 41 K HN 0.095 nan 8.250 nan 0.000 0.458 42 R N 0.728 120.955 120.500 -0.456 0.000 2.294 42 R HA -0.113 4.227 4.340 -0.000 0.000 0.250 42 R C 1.559 177.764 176.300 -0.159 0.000 1.181 42 R CA 1.527 57.420 56.100 -0.345 0.000 1.016 42 R CB -0.867 29.196 30.300 -0.396 0.000 0.869 42 R HN 0.447 nan 8.270 nan 0.000 0.476 43 F N 0.773 120.734 119.950 0.019 0.000 2.664 43 F HA 0.100 4.627 4.527 -0.000 0.000 0.296 43 F C 1.144 176.950 175.800 0.010 0.000 1.125 43 F CA -0.656 57.357 58.000 0.022 0.000 1.444 43 F CB -0.267 38.751 39.000 0.030 0.000 1.114 43 F HN -0.014 nan 8.300 nan 0.000 0.576 44 L N 0.707 122.011 121.223 0.134 0.000 2.527 44 L HA 0.022 4.362 4.340 -0.000 0.000 0.308 44 L C 0.534 177.445 176.870 0.069 0.000 1.294 44 L CA -0.296 54.591 54.840 0.077 0.000 0.838 44 L CB 0.133 42.208 42.059 0.027 0.000 1.077 44 L HN 0.105 nan 8.230 nan 0.000 0.552 45 S N -0.169 115.560 115.700 0.049 0.000 2.747 45 S HA 0.366 4.836 4.470 -0.000 0.000 0.300 45 S C 0.678 175.297 174.600 0.031 0.000 1.121 45 S CA -0.151 58.073 58.200 0.040 0.000 0.995 45 S CB 1.724 64.945 63.200 0.036 0.000 1.113 45 S HN 0.793 nan 8.310 nan 0.000 0.547 46 E N 0.875 121.091 120.200 0.027 0.000 2.049 46 E HA -0.089 4.260 4.350 -0.000 0.000 0.198 46 E C 0.437 177.050 176.600 0.022 0.000 1.007 46 E CA 1.780 58.193 56.400 0.022 0.000 0.809 46 E CB -0.793 28.919 29.700 0.020 0.000 0.749 46 E HN 0.681 nan 8.360 nan 0.000 0.450 47 T N 1.124 115.693 114.554 0.026 0.000 3.855 47 T HA 0.334 4.684 4.350 -0.000 0.000 0.306 47 T C 0.814 175.533 174.700 0.032 0.000 1.575 47 T CA 0.198 62.316 62.100 0.029 0.000 1.214 47 T CB 0.103 68.990 68.868 0.031 0.000 1.262 47 T HN 0.444 nan 8.240 nan 0.000 0.883 48 G N 2.203 111.019 108.800 0.028 0.000 2.481 48 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.328 48 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.328 48 G C 0.750 175.665 174.900 0.024 0.000 0.890 48 G CA 1.661 46.776 45.100 0.025 0.000 0.833 48 G HN 0.609 nan 8.290 nan 0.000 0.509 49 K N -1.380 119.038 120.400 0.029 0.000 3.956 49 K HA 0.620 4.940 4.320 -0.000 0.000 0.194 49 K C 0.488 177.113 176.600 0.041 0.000 1.153 49 K CA -0.210 56.092 56.287 0.025 0.000 1.676 49 K CB 0.490 33.005 32.500 0.026 0.000 2.322 49 K HN 0.111 nan 8.250 nan 0.000 0.493 50 I N 1.636 122.232 120.570 0.042 0.000 3.074 50 I HA 0.313 4.483 4.170 -0.000 0.000 0.310 50 I C -1.029 175.116 176.117 0.046 0.000 1.153 50 I CA -1.007 60.326 61.300 0.056 0.000 0.993 50 I CB 1.566 39.587 38.000 0.035 0.000 1.237 50 I HN 0.338 nan 8.210 nan 0.000 0.443 51 L N 5.339 126.593 121.223 0.052 0.000 2.307 51 L HA 0.600 4.940 4.340 -0.000 0.000 0.282 51 L C -2.320 174.561 176.870 0.019 0.000 1.051 51 L CA -1.499 53.364 54.840 0.039 0.000 0.804 51 L CB 0.769 42.860 42.059 0.053 0.000 1.197 51 L HN 0.268 nan 8.230 nan 0.000 0.431 52 P HA -0.074 nan 4.420 nan 0.000 0.260 52 P C -0.027 177.271 177.300 -0.003 0.000 1.147 52 P CA 0.404 63.508 63.100 0.006 0.000 0.758 52 P CB 0.222 31.927 31.700 0.008 0.000 0.744 53 R N 2.792 123.286 120.500 -0.010 0.000 2.438 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.227 53 R C 0.331 176.621 176.300 -0.017 0.000 1.153 53 R CA 1.121 57.209 56.100 -0.020 0.000 1.059 53 R CB -0.390 29.898 30.300 -0.021 0.000 0.831 53 R HN 0.451 nan 8.270 nan 0.000 0.487 54 R N -0.305 120.191 120.500 -0.008 0.000 2.700 54 R HA 0.169 4.509 4.340 -0.000 0.000 0.377 54 R C 0.946 177.246 176.300 -0.000 0.000 1.130 54 R CA -0.019 56.078 56.100 -0.005 0.000 1.055 54 R CB 0.530 30.828 30.300 -0.003 0.000 1.387 54 R HN -0.032 nan 8.270 nan 0.000 0.580 55 R N -2.366 118.135 120.500 0.001 0.000 2.773 55 R HA 0.121 4.461 4.340 -0.000 0.000 0.196 55 R C 1.263 177.570 176.300 0.012 0.000 0.938 55 R CA 1.131 57.236 56.100 0.009 0.000 1.265 55 R CB -0.034 30.275 30.300 0.016 0.000 1.668 55 R HN 0.075 nan 8.270 nan 0.000 0.583 56 T N -1.575 112.981 114.554 0.003 0.000 3.071 56 T HA 0.296 4.646 4.350 -0.000 0.000 0.239 56 T C 0.434 175.113 174.700 -0.035 0.000 0.997 56 T CA 0.920 63.018 62.100 -0.004 0.000 1.134 56 T CB -0.112 68.752 68.868 -0.007 0.000 0.928 56 T HN 0.543 nan 8.240 nan 0.000 0.453 57 G N 2.655 111.428 108.800 -0.045 0.000 2.828 57 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.262 57 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.262 57 G C -0.354 174.491 174.900 -0.091 0.000 1.033 57 G CA -0.041 45.026 45.100 -0.055 0.000 1.248 57 G HN 0.519 nan 8.290 nan 0.000 0.551 58 L N 0.735 121.900 121.223 -0.096 0.000 2.341 58 L HA 0.695 5.035 4.340 -0.000 0.000 0.185 58 L C 1.429 178.235 176.870 -0.106 0.000 1.091 58 L CA 0.684 55.449 54.840 -0.126 0.000 0.899 58 L CB -0.219 41.781 42.059 -0.099 0.000 1.357 58 L HN 0.594 nan 8.230 nan 0.000 0.535 59 S N -2.585 113.056 115.700 -0.098 0.000 2.794 59 S HA 0.763 5.233 4.470 -0.000 0.000 0.299 59 S C 0.215 174.782 174.600 -0.055 0.000 1.179 59 S CA -0.139 58.015 58.200 -0.076 0.000 0.838 59 S CB 1.343 64.491 63.200 -0.087 0.000 1.206 59 S HN 0.662 nan 8.310 nan 0.000 0.523 60 A N 1.338 124.132 122.820 -0.044 0.000 3.129 60 A HA 0.336 4.656 4.320 -0.000 0.000 0.200 60 A C 1.432 178.999 177.584 -0.029 0.000 1.924 60 A CA 0.757 52.774 52.037 -0.033 0.000 0.781 60 A CB -0.918 18.066 19.000 -0.027 0.000 1.283 60 A HN 0.577 nan 8.150 nan 0.000 0.467 61 K N 0.733 121.118 120.400 -0.025 0.000 2.515 61 K HA -0.009 4.311 4.320 -0.000 0.000 0.196 61 K C 1.442 178.029 176.600 -0.022 0.000 1.038 61 K CA 1.283 57.558 56.287 -0.020 0.000 0.967 61 K CB -0.249 32.241 32.500 -0.016 0.000 0.780 61 K HN 0.653 nan 8.250 nan 0.000 0.483 62 E N -0.439 119.741 120.200 -0.033 0.000 2.299 62 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 62 E C 1.563 178.140 176.600 -0.039 0.000 0.998 62 E CA 0.675 57.052 56.400 -0.038 0.000 0.851 62 E CB 0.139 29.805 29.700 -0.058 0.000 0.795 62 E HN 0.562 nan 8.360 nan 0.000 0.492 63 Q N 0.699 120.474 119.800 -0.043 0.000 2.398 63 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 63 Q C 1.672 177.659 176.000 -0.020 0.000 0.932 63 Q CA 0.407 56.186 55.803 -0.039 0.000 0.916 63 Q CB 0.063 28.775 28.738 -0.044 0.000 1.024 63 Q HN 0.043 nan 8.270 nan 0.000 0.504 64 R N -0.001 120.488 120.500 -0.017 0.000 2.299 64 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 64 R C 0.669 176.968 176.300 -0.002 0.000 0.971 64 R CA 0.382 56.477 56.100 -0.009 0.000 1.030 64 R CB 0.405 30.699 30.300 -0.009 0.000 0.932 64 R HN 0.301 nan 8.270 nan 0.000 0.477 65 I N -0.048 120.522 120.570 -0.000 0.000 4.225 65 I HA 0.017 4.187 4.170 -0.000 0.000 0.327 65 I C 1.266 177.396 176.117 0.022 0.000 1.422 65 I CA 0.124 61.431 61.300 0.012 0.000 1.150 65 I CB -0.354 37.655 38.000 0.014 0.000 1.192 65 I HN 0.134 nan 8.210 nan 0.000 0.440 66 L N 2.000 123.229 121.223 0.011 0.000 1.947 66 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 66 L C 2.542 179.426 176.870 0.025 0.000 1.098 66 L CA 1.928 56.779 54.840 0.018 0.000 0.767 66 L CB -0.204 41.847 42.059 -0.014 0.000 0.891 66 L HN 0.174 nan 8.230 nan 0.000 0.436 67 A N -0.001 122.823 122.820 0.007 0.000 2.042 67 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 67 A C 2.120 179.703 177.584 -0.000 0.000 1.167 67 A CA 2.216 54.252 52.037 -0.002 0.000 0.649 67 A CB -0.607 18.389 19.000 -0.007 0.000 0.809 67 A HN 0.588 nan 8.150 nan 0.000 0.457 68 K N 0.220 120.626 120.400 0.009 0.000 1.969 68 K HA -0.131 4.189 4.320 -0.000 0.000 0.220 68 K C 2.213 178.824 176.600 0.019 0.000 1.040 68 K CA 2.740 59.034 56.287 0.012 0.000 0.981 68 K CB -1.363 31.146 32.500 0.015 0.000 0.746 68 K HN 0.474 nan 8.250 nan 0.000 0.444 69 T N -0.509 114.067 114.554 0.037 0.000 2.721 69 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 69 T C 1.934 176.659 174.700 0.041 0.000 1.038 69 T CA 1.848 63.979 62.100 0.052 0.000 1.145 69 T CB -0.592 68.328 68.868 0.086 0.000 0.858 69 T HN 0.182 nan 8.240 nan 0.000 0.459 70 I N 1.515 122.107 120.570 0.038 0.000 2.286 70 I HA -0.019 4.151 4.170 -0.000 0.000 0.248 70 I C 2.676 178.773 176.117 -0.033 0.000 1.115 70 I CA 1.070 62.379 61.300 0.016 0.000 1.392 70 I CB -0.549 37.465 38.000 0.024 0.000 1.065 70 I HN 0.265 nan 8.210 nan 0.000 0.418 71 K N 0.144 120.524 120.400 -0.034 0.000 2.020 71 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 71 K C 2.304 178.875 176.600 -0.047 0.000 1.050 71 K CA 1.654 57.909 56.287 -0.054 0.000 0.929 71 K CB -0.181 32.304 32.500 -0.025 0.000 0.714 71 K HN 0.264 nan 8.250 nan 0.000 0.443 72 R N 0.253 120.740 120.500 -0.023 0.000 2.080 72 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 72 R C 2.418 178.700 176.300 -0.030 0.000 1.137 72 R CA 1.323 57.410 56.100 -0.022 0.000 0.943 72 R CB -0.630 29.659 30.300 -0.020 0.000 0.846 72 R HN 0.226 nan 8.270 nan 0.000 0.431 73 A N 1.744 124.548 122.820 -0.027 0.000 1.906 73 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 73 A C 2.124 179.683 177.584 -0.042 0.000 1.282 73 A CA 2.245 54.265 52.037 -0.029 0.000 0.675 73 A CB -0.797 18.189 19.000 -0.024 0.000 0.838 73 A HN 0.331 nan 8.150 nan 0.000 0.469 74 R N -0.453 119.995 120.500 -0.086 0.000 2.122 74 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 74 R C 2.287 178.593 176.300 0.011 0.000 1.129 74 R CA 2.094 58.131 56.100 -0.105 0.000 0.925 74 R CB -0.960 29.145 30.300 -0.325 0.000 0.850 74 R HN 0.877 nan 8.270 nan 0.000 0.431 75 I N -0.560 120.026 120.570 0.027 0.000 2.623 75 I HA -0.210 3.960 4.170 -0.000 0.000 0.261 75 I C 1.542 177.677 176.117 0.030 0.000 1.204 75 I CA 1.524 62.858 61.300 0.058 0.000 1.444 75 I CB -0.335 37.691 38.000 0.042 0.000 1.094 75 I HN 0.086 nan 8.210 nan 0.000 0.451 76 L N 1.385 122.613 121.223 0.007 0.000 2.492 76 L HA 0.328 4.668 4.340 -0.000 0.000 0.223 76 L C 1.771 178.646 176.870 0.007 0.000 1.132 76 L CA 0.660 55.498 54.840 -0.004 0.000 0.850 76 L CB -0.600 41.445 42.059 -0.023 0.000 0.966 76 L HN 0.610 nan 8.230 nan 0.000 0.454 77 G N -0.918 107.895 108.800 0.022 0.000 2.163 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.213 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.213 77 G C 0.373 175.285 174.900 0.020 0.000 0.991 77 G CA 0.066 45.184 45.100 0.029 0.000 0.653 77 G HN 0.084 nan 8.290 nan 0.000 0.518 78 L N 0.257 121.484 121.223 0.006 0.000 2.035 78 L HA 0.443 4.783 4.340 -0.000 0.000 0.207 78 L C 1.894 178.759 176.870 -0.008 0.000 1.173 78 L CA 0.851 55.687 54.840 -0.005 0.000 0.852 78 L CB -1.096 40.953 42.059 -0.016 0.000 0.946 78 L HN 0.307 nan 8.230 nan 0.000 0.483 79 L N 3.916 125.116 121.223 -0.040 0.000 2.565 79 L HA 0.135 4.475 4.340 -0.000 0.000 0.275 79 L C -1.857 174.989 176.870 -0.039 0.000 1.137 79 L CA -1.263 53.539 54.840 -0.063 0.000 0.915 79 L CB 0.465 42.445 42.059 -0.131 0.000 1.232 79 L HN 0.169 nan 8.230 nan 0.000 0.473 80 P HA 0.049 nan 4.420 nan 0.000 0.220 80 P C -0.401 177.059 177.300 0.267 0.000 1.806 80 P CA -0.401 62.804 63.100 0.176 0.000 0.976 80 P CB -0.465 31.302 31.700 0.112 0.000 1.952 81 F N 0.119 120.077 119.950 0.012 0.000 2.437 81 F HA -0.291 4.236 4.527 -0.000 0.000 0.165 81 F C 1.591 177.399 175.800 0.013 0.000 1.054 81 F CA 1.887 59.895 58.000 0.013 0.000 0.808 81 F CB -2.550 36.456 39.000 0.010 0.000 0.669 81 F HN 0.381 nan 8.300 nan 0.000 0.827 82 T N -2.446 112.170 114.554 0.103 0.000 14.221 82 T HA -0.270 4.080 4.350 -0.000 0.000 0.419 82 T C 0.696 175.436 174.700 0.067 0.000 1.441 82 T CA 1.347 63.492 62.100 0.075 0.000 2.330 82 T CB -0.836 68.079 68.868 0.079 0.000 2.755 82 T HN 0.715 nan 8.240 nan 0.000 0.204 83 E N 0.006 120.245 120.200 0.064 0.000 2.471 83 E HA 0.184 4.534 4.350 -0.000 0.000 0.291 83 E C 0.615 177.239 176.600 0.040 0.000 1.087 83 E CA 0.582 57.012 56.400 0.050 0.000 2.193 83 E CB -0.525 29.197 29.700 0.036 0.000 2.152 83 E HN 0.575 nan 8.360 nan 0.000 1.166 84 K N -0.299 120.120 120.400 0.031 0.000 2.960 84 K HA 0.411 4.730 4.320 -0.000 0.000 0.286 84 K C -1.271 175.341 176.600 0.021 0.000 2.705 84 K CA 0.410 56.712 56.287 0.024 0.000 1.481 84 K CB 0.768 33.280 32.500 0.020 0.000 2.944 84 K HN 0.164 nan 8.250 nan 0.000 0.340 85 L N 1.939 123.173 121.223 0.018 0.000 4.631 85 L HA 0.280 4.620 4.340 -0.000 0.000 0.251 85 L C -2.045 174.833 176.870 0.013 0.000 1.055 85 L CA -0.926 53.924 54.840 0.016 0.000 1.047 85 L CB 1.391 43.459 42.059 0.015 0.000 1.795 85 L HN 0.094 nan 8.230 nan 0.000 0.467 86 V N 5.909 125.831 119.914 0.013 0.000 2.532 86 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 86 V C 0.821 176.921 176.094 0.009 0.000 1.041 86 V CA 0.171 62.477 62.300 0.010 0.000 0.926 86 V CB 1.461 33.290 31.823 0.010 0.000 0.992 86 V HN 1.031 nan 8.190 nan 0.000 0.457 87 R N 0.646 121.150 120.500 0.008 0.000 1.177 87 R HA -0.219 4.121 4.340 -0.000 0.000 0.012 87 R C 0.524 176.828 176.300 0.007 0.000 0.961 87 R CA 1.170 57.274 56.100 0.007 0.000 1.988 87 R CB -1.224 29.080 30.300 0.007 0.000 0.116 87 R HN 0.772 nan 8.270 nan 0.000 0.732 88 K N 0.000 120.405 120.400 0.008 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.291 56.287 0.007 0.000 0.838 88 K CB 0.000 32.504 32.500 0.007 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543