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 3ge8_1_E DATA FIRST_RESID 2 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 T N 2.480 117.033 114.554 -0.001 0.000 2.684 3 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 3 T C 2.071 176.773 174.700 0.003 0.000 1.036 3 T CA 1.913 64.009 62.100 -0.006 0.000 1.148 3 T CB -0.412 68.451 68.868 -0.009 0.000 0.863 3 T HN 0.730 nan 8.240 nan 0.000 0.436 4 L N 1.408 122.635 121.223 0.008 0.000 2.012 4 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 4 L C 2.656 179.540 176.870 0.023 0.000 1.073 4 L CA 2.074 56.922 54.840 0.014 0.000 0.748 4 L CB -1.057 41.008 42.059 0.011 0.000 0.891 4 L HN 0.244 nan 8.230 nan 0.000 0.431 5 A N -0.975 121.860 122.820 0.024 0.000 1.877 5 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 5 A C 2.026 179.647 177.584 0.062 0.000 1.186 5 A CA 1.912 53.969 52.037 0.033 0.000 0.620 5 A CB -0.901 18.114 19.000 0.026 0.000 0.822 5 A HN 0.534 nan 8.150 nan 0.000 0.443 6 D N -0.403 120.036 120.400 0.065 0.000 2.117 6 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 6 D C 2.275 178.672 176.300 0.162 0.000 0.987 6 D CA 1.411 55.485 54.000 0.123 0.000 0.829 6 D CB -0.388 40.421 40.800 0.016 0.000 0.961 6 D HN 0.610 nan 8.370 nan 0.000 0.460 7 Q N 0.186 120.025 119.800 0.065 0.000 2.084 7 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 7 Q C 2.233 178.283 176.000 0.083 0.000 0.978 7 Q CA 1.377 57.216 55.803 0.061 0.000 0.844 7 Q CB -0.159 28.595 28.738 0.026 0.000 0.898 7 Q HN 0.222 nan 8.270 nan 0.000 0.426 8 A N 0.867 123.725 122.820 0.065 0.000 1.933 8 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 8 A C 2.023 179.638 177.584 0.052 0.000 1.175 8 A CA 1.194 53.262 52.037 0.051 0.000 0.628 8 A CB -0.434 18.587 19.000 0.035 0.000 0.814 8 A HN 0.332 nan 8.150 nan 0.000 0.444 9 L N -1.119 120.144 121.223 0.066 0.000 2.162 9 L HA 0.081 4.421 4.340 -0.001 0.000 0.205 9 L C 0.649 177.471 176.870 -0.080 0.000 1.086 9 L CA 1.305 56.137 54.840 -0.014 0.000 0.778 9 L CB -0.538 41.500 42.059 -0.034 0.000 0.928 9 L HN 0.442 nan 8.230 nan 0.000 0.446 10 H N 0.757 119.814 119.070 -0.022 0.000 2.970 10 H HA 0.273 4.828 4.556 -0.001 0.000 0.226 10 H C -0.445 174.880 175.328 -0.006 0.000 1.909 10 H CA -0.088 55.943 56.048 -0.027 0.000 1.388 10 H CB -0.933 28.817 29.762 -0.020 0.000 1.773 10 H HN 0.521 nan 8.280 nan 0.000 0.559 11 N N -0.644 118.083 118.700 0.045 0.000 2.381 11 N HA 0.242 4.982 4.740 -0.001 0.000 0.294 11 N C -0.280 175.294 175.510 0.107 0.000 1.216 11 N CA -0.939 52.163 53.050 0.087 0.000 0.803 11 N CB 1.301 39.846 38.487 0.096 0.000 1.372 11 N HN -0.014 nan 8.380 nan 0.000 0.500 12 N N 0.268 119.081 118.700 0.187 0.000 2.416 12 N HA 0.153 4.893 4.740 -0.001 0.000 0.267 12 N C -1.089 174.641 175.510 0.366 0.000 1.294 12 N CA -0.331 52.935 53.050 0.360 0.000 0.891 12 N CB -0.084 38.561 38.487 0.263 0.000 1.238 12 N HN 0.519 nan 8.380 nan 0.000 0.508 13 N N 1.512 120.380 118.700 0.280 0.000 2.470 13 N HA 0.134 4.873 4.740 -0.001 0.000 0.268 13 N C 0.204 175.699 175.510 -0.025 0.000 1.136 13 N CA 0.071 53.187 53.050 0.111 0.000 0.961 13 N CB 1.854 40.390 38.487 0.082 0.000 1.067 13 N HN 0.019 nan 8.380 nan 0.000 0.468 14 V N -1.129 118.709 119.914 -0.126 0.000 2.914 14 V HA 1.056 5.175 4.120 -0.001 0.000 0.314 14 V C 0.407 176.395 176.094 -0.176 0.000 1.084 14 V CA -0.630 61.521 62.300 -0.248 0.000 0.963 14 V CB 1.492 33.113 31.823 -0.337 0.000 1.025 14 V HN 0.821 nan 8.190 nan 0.000 0.432 15 G N 2.142 110.750 108.800 -0.320 0.000 2.368 15 G HA2 0.385 4.345 3.960 -0.001 0.000 0.302 15 G HA3 0.385 4.345 3.960 -0.001 0.000 0.302 15 G C -3.606 170.758 174.900 -0.893 0.000 1.329 15 G CA -0.191 44.518 45.100 -0.651 0.000 0.935 15 G HN 0.821 nan 8.290 nan 0.000 0.590 16 P HA 0.600 nan 4.420 nan 0.000 0.281 16 P C -0.812 176.364 177.300 -0.207 0.000 1.249 16 P CA -0.417 62.334 63.100 -0.581 0.000 0.810 16 P CB 1.441 32.932 31.700 -0.348 0.000 1.008 17 I N 3.545 124.061 120.570 -0.090 0.000 2.328 17 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 17 I C 0.260 176.389 176.117 0.019 0.000 1.012 17 I CA -0.376 60.903 61.300 -0.036 0.000 1.195 17 I CB 0.265 38.195 38.000 -0.116 0.000 1.350 17 I HN 0.142 nan 8.210 nan 0.000 0.464 18 I N 6.509 127.115 120.570 0.060 0.000 2.336 18 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 18 I C 0.687 176.869 176.117 0.108 0.000 0.991 18 I CA -0.653 60.690 61.300 0.072 0.000 1.227 18 I CB 1.077 39.107 38.000 0.050 0.000 1.366 18 I HN 0.626 nan 8.210 nan 0.000 0.466 19 R N 4.929 125.487 120.500 0.096 0.000 2.679 19 R HA 0.603 4.943 4.340 -0.001 0.000 0.269 19 R C 0.007 176.358 176.300 0.084 0.000 1.076 19 R CA -0.614 55.553 56.100 0.111 0.000 1.160 19 R CB 0.470 30.821 30.300 0.085 0.000 1.054 19 R HN 0.593 nan 8.270 nan 0.000 0.507 20 A N 1.278 124.145 122.820 0.078 0.000 2.567 20 A HA 0.423 4.742 4.320 -0.001 0.000 0.240 20 A C 0.676 178.284 177.584 0.040 0.000 1.053 20 A CA 0.941 53.006 52.037 0.046 0.000 0.755 20 A CB -0.601 18.419 19.000 0.034 0.000 0.978 20 A HN 1.079 nan 8.150 nan 0.000 0.507 21 G N 1.336 110.154 108.800 0.030 0.000 2.343 21 G HA2 0.348 4.308 3.960 -0.001 0.000 0.289 21 G HA3 0.348 4.308 3.960 -0.001 0.000 0.289 21 G C -0.232 174.681 174.900 0.021 0.000 1.295 21 G CA 0.191 45.309 45.100 0.029 0.000 0.869 21 G HN 0.811 nan 8.290 nan 0.000 0.522 22 D N -0.211 120.202 120.400 0.022 0.000 2.363 22 D HA 0.029 4.668 4.640 -0.001 0.000 0.226 22 D C 1.723 178.023 176.300 -0.001 0.000 1.020 22 D CA 0.070 54.076 54.000 0.011 0.000 0.892 22 D CB 0.371 41.180 40.800 0.015 0.000 0.900 22 D HN 0.160 nan 8.370 nan 0.000 0.531 23 L N 0.509 121.737 121.223 0.008 0.000 2.585 23 L HA 0.106 4.445 4.340 -0.001 0.000 0.226 23 L C 2.153 179.013 176.870 -0.015 0.000 1.113 23 L CA 0.226 55.057 54.840 -0.014 0.000 0.876 23 L CB 0.070 42.139 42.059 0.016 0.000 1.072 23 L HN -0.046 nan 8.230 nan 0.000 0.468 24 V N 0.121 120.034 119.914 -0.001 0.000 2.233 24 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 24 V C 2.524 178.609 176.094 -0.015 0.000 1.050 24 V CA 1.682 63.981 62.300 -0.001 0.000 1.010 24 V CB -0.245 31.581 31.823 0.004 0.000 0.637 24 V HN 0.390 nan 8.190 nan 0.000 0.444 25 E N -0.561 119.627 120.200 -0.020 0.000 2.107 25 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 25 E C 0.099 176.678 176.600 -0.036 0.000 0.982 25 E CA 1.235 57.621 56.400 -0.024 0.000 0.809 25 E CB -1.596 28.091 29.700 -0.021 0.000 0.756 25 E HN 0.523 nan 8.360 nan 0.000 0.459 26 P HA -0.056 nan 4.420 nan 0.000 0.221 26 P C 1.723 178.975 177.300 -0.079 0.000 1.150 26 P CA 0.738 63.791 63.100 -0.078 0.000 0.800 26 P CB 0.084 31.712 31.700 -0.119 0.000 0.787 27 V N -0.252 119.625 119.914 -0.063 0.000 2.407 27 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 27 V C 2.434 178.514 176.094 -0.024 0.000 1.041 27 V CA 1.278 63.554 62.300 -0.041 0.000 1.040 27 V CB -1.016 30.796 31.823 -0.019 0.000 0.671 27 V HN 0.010 nan 8.190 nan 0.000 0.455 28 I N 0.280 120.836 120.570 -0.022 0.000 2.113 28 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 28 I C 2.573 178.680 176.117 -0.016 0.000 1.064 28 I CA 2.095 63.385 61.300 -0.017 0.000 1.320 28 I CB -0.444 37.546 38.000 -0.016 0.000 1.028 28 I HN 0.395 nan 8.210 nan 0.000 0.406 29 E N 0.026 120.212 120.200 -0.023 0.000 2.106 29 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 29 E C 2.134 178.722 176.600 -0.019 0.000 0.984 29 E CA 1.772 58.159 56.400 -0.021 0.000 0.806 29 E CB -0.120 29.564 29.700 -0.027 0.000 0.750 29 E HN 0.464 nan 8.360 nan 0.000 0.458 30 T N 0.819 115.357 114.554 -0.027 0.000 2.746 30 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 30 T C 2.010 176.710 174.700 -0.000 0.000 1.039 30 T CA 1.134 63.222 62.100 -0.020 0.000 1.142 30 T CB -0.264 68.583 68.868 -0.034 0.000 0.866 30 T HN 0.259 nan 8.240 nan 0.000 0.444 31 A N 1.766 124.589 122.820 0.005 0.000 1.892 31 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 31 A C 2.181 179.773 177.584 0.012 0.000 1.188 31 A CA 1.955 54.002 52.037 0.017 0.000 0.631 31 A CB -0.626 18.379 19.000 0.010 0.000 0.822 31 A HN 0.605 nan 8.150 nan 0.000 0.447 32 E N -0.481 119.721 120.200 0.004 0.000 2.072 32 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 32 E C 1.873 178.476 176.600 0.005 0.000 0.985 32 E CA 1.229 57.631 56.400 0.004 0.000 0.801 32 E CB -0.253 29.446 29.700 -0.000 0.000 0.750 32 E HN 0.715 nan 8.360 nan 0.000 0.452 33 I N 1.251 121.822 120.570 0.002 0.000 2.286 33 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 33 I C 1.261 177.381 176.117 0.005 0.000 1.104 33 I CA 0.896 62.197 61.300 0.001 0.000 1.397 33 I CB 0.014 38.011 38.000 -0.004 0.000 1.072 33 I HN -0.024 nan 8.210 nan 0.000 0.417 34 D N 0.575 120.980 120.400 0.009 0.000 2.340 34 D HA 0.029 4.668 4.640 -0.001 0.000 0.220 34 D C 0.267 176.578 176.300 0.017 0.000 1.039 34 D CA 0.535 54.542 54.000 0.013 0.000 0.866 34 D CB -0.068 40.742 40.800 0.017 0.000 0.913 34 D HN 0.314 nan 8.370 nan 0.000 0.523 35 N N 1.654 120.365 118.700 0.019 0.000 2.679 35 N HA 0.133 4.872 4.740 -0.001 0.000 0.302 35 N C -2.679 172.841 175.510 0.017 0.000 1.941 35 N CA -0.875 52.188 53.050 0.022 0.000 0.875 35 N CB 1.818 40.323 38.487 0.030 0.000 1.278 35 N HN 0.079 nan 8.380 nan 0.000 0.490 36 P HA 0.037 nan 4.420 nan 0.000 0.265 36 P C 1.073 178.380 177.300 0.012 0.000 1.193 36 P CA 1.071 64.177 63.100 0.010 0.000 0.765 36 P CB 0.881 32.585 31.700 0.008 0.000 0.823 37 G N 2.197 111.004 108.800 0.012 0.000 2.320 37 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.242 37 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.242 37 G C 0.118 175.028 174.900 0.017 0.000 1.033 37 G CA -0.094 45.014 45.100 0.013 0.000 0.620 37 G HN 0.596 nan 8.290 nan 0.000 0.517 38 K N 1.543 121.954 120.400 0.019 0.000 2.218 38 K HA 0.365 4.684 4.320 -0.001 0.000 0.276 38 K C 0.226 176.837 176.600 0.019 0.000 1.022 38 K CA -0.549 55.752 56.287 0.023 0.000 0.946 38 K CB 1.591 34.107 32.500 0.027 0.000 1.000 38 K HN 0.519 nan 8.250 nan 0.000 0.468 39 E N 3.637 123.848 120.200 0.019 0.000 2.290 39 E HA 0.052 4.401 4.350 -0.001 0.000 0.277 39 E C -0.589 176.020 176.600 0.015 0.000 1.035 39 E CA -0.396 56.013 56.400 0.016 0.000 0.873 39 E CB 0.534 30.244 29.700 0.017 0.000 1.029 39 E HN 0.293 nan 8.360 nan 0.000 0.419 40 I N 4.545 125.121 120.570 0.010 0.000 2.359 40 I HA 0.143 4.313 4.170 -0.001 0.000 0.294 40 I C 0.633 176.752 176.117 0.004 0.000 0.987 40 I CA -0.439 60.865 61.300 0.006 0.000 1.225 40 I CB 1.011 39.013 38.000 0.003 0.000 1.366 40 I HN 0.521 nan 8.210 nan 0.000 0.466 41 T N 3.360 117.916 114.554 0.003 0.000 2.918 41 T HA 0.805 5.155 4.350 -0.001 0.000 0.286 41 T C -0.444 174.255 174.700 -0.002 0.000 1.026 41 T CA -0.708 61.393 62.100 0.003 0.000 1.031 41 T CB 2.193 71.066 68.868 0.008 0.000 1.046 41 T HN 0.244 nan 8.240 nan 0.000 0.479 42 V N 2.124 122.037 119.914 -0.002 0.000 2.612 42 V HA 0.440 4.560 4.120 -0.001 0.000 0.301 42 V C -0.714 175.377 176.094 -0.005 0.000 1.059 42 V CA -0.820 61.477 62.300 -0.004 0.000 0.886 42 V CB 1.798 33.616 31.823 -0.009 0.000 1.007 42 V HN 1.018 nan 8.190 nan 0.000 0.426 43 E N 2.695 122.895 120.200 -0.000 0.000 2.165 43 E HA 0.390 4.740 4.350 -0.001 0.000 0.266 43 E C -1.324 175.250 176.600 -0.044 0.000 0.889 43 E CA -0.693 55.700 56.400 -0.013 0.000 0.756 43 E CB 2.310 32.015 29.700 0.008 0.000 1.131 43 E HN 0.618 nan 8.360 nan 0.000 0.411 44 D N 2.564 122.919 120.400 -0.075 0.000 2.373 44 D HA 0.138 4.778 4.640 -0.001 0.000 0.227 44 D C -0.055 176.125 176.300 -0.200 0.000 1.091 44 D CA -0.483 53.447 54.000 -0.118 0.000 0.840 44 D CB 0.618 41.371 40.800 -0.079 0.000 1.060 44 D HN 0.207 nan 8.370 nan 0.000 0.502 45 R N 3.459 123.732 120.500 -0.378 0.000 2.586 45 R HA 0.234 4.573 4.340 -0.001 0.000 0.336 45 R C 1.215 177.293 176.300 -0.371 0.000 1.060 45 R CA -0.341 55.472 56.100 -0.478 0.000 1.079 45 R CB -0.152 29.557 30.300 -0.985 0.000 1.317 45 R HN 0.685 nan 8.270 nan 0.000 0.568 46 R N -0.475 119.886 120.500 -0.231 0.000 1.373 46 R HA -0.341 3.998 4.340 -0.001 0.000 0.053 46 R C 1.234 177.475 176.300 -0.097 0.000 0.951 46 R CA 1.969 57.990 56.100 -0.132 0.000 1.972 46 R CB -1.689 28.552 30.300 -0.098 0.000 0.285 46 R HN 0.288 nan 8.270 nan 0.000 0.723 47 A N -0.318 122.436 122.820 -0.109 0.000 2.119 47 A HA 0.141 4.461 4.320 -0.001 0.000 0.216 47 A C 0.485 178.141 177.584 0.120 0.000 1.152 47 A CA 1.485 53.531 52.037 0.015 0.000 0.708 47 A CB -0.073 18.972 19.000 0.074 0.000 0.805 47 A HN 0.583 nan 8.150 nan 0.000 0.460 48 Y N -5.220 115.077 120.300 -0.004 0.000 2.656 48 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 48 Y C -1.355 174.539 175.900 -0.011 0.000 1.179 48 Y CA -1.851 56.245 58.100 -0.006 0.000 1.050 48 Y CB 0.791 39.247 38.460 -0.007 0.000 1.308 48 Y HN -0.138 nan 8.280 nan 0.000 0.456 49 V N 2.628 122.670 119.914 0.212 0.000 2.531 49 V HA 0.536 4.655 4.120 -0.001 0.000 0.301 49 V C -0.607 175.597 176.094 0.183 0.000 1.034 49 V CA -0.900 61.464 62.300 0.107 0.000 0.865 49 V CB 1.706 33.546 31.823 0.029 0.000 0.995 49 V HN 0.823 nan 8.190 nan 0.000 0.424 50 R N 4.994 125.594 120.500 0.165 0.000 2.207 50 R HA 0.640 4.979 4.340 -0.001 0.000 0.334 50 R C -1.242 175.071 176.300 0.022 0.000 1.013 50 R CA -0.331 55.832 56.100 0.104 0.000 0.858 50 R CB 0.551 30.936 30.300 0.141 0.000 1.094 50 R HN 0.712 nan 8.270 nan 0.000 0.457 51 I N 3.917 124.470 120.570 -0.028 0.000 2.378 51 I HA 0.523 4.692 4.170 -0.001 0.000 0.291 51 I C -0.367 175.701 176.117 -0.080 0.000 0.992 51 I CA -0.610 60.661 61.300 -0.047 0.000 1.154 51 I CB 1.991 39.958 38.000 -0.055 0.000 1.315 51 I HN 0.718 nan 8.210 nan 0.000 0.448 52 A N 4.696 127.488 122.820 -0.047 0.000 2.539 52 A HA 0.987 5.307 4.320 -0.001 0.000 0.296 52 A C -1.248 176.328 177.584 -0.015 0.000 1.073 52 A CA -0.496 51.514 52.037 -0.046 0.000 0.700 52 A CB 1.907 20.892 19.000 -0.026 0.000 1.296 52 A HN 0.808 nan 8.150 nan 0.000 0.405 53 A N 0.168 122.984 122.820 -0.006 0.000 2.532 53 A HA 0.791 5.110 4.320 -0.001 0.000 0.290 53 A C -0.930 176.674 177.584 0.033 0.000 1.143 53 A CA -0.563 51.486 52.037 0.019 0.000 0.728 53 A CB 0.871 19.887 19.000 0.028 0.000 1.317 53 A HN 0.662 nan 8.150 nan 0.000 0.414 54 E N 0.405 120.636 120.200 0.052 0.000 2.265 54 E HA 0.391 4.740 4.350 -0.001 0.000 0.272 54 E C 1.209 177.864 176.600 0.091 0.000 1.067 54 E CA 1.403 57.849 56.400 0.078 0.000 0.900 54 E CB 0.817 30.561 29.700 0.072 0.000 1.017 54 E HN 1.457 nan 8.360 nan 0.000 0.431 55 G N 4.340 113.216 108.800 0.127 0.000 2.550 55 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.233 55 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.233 55 G C 0.399 175.375 174.900 0.127 0.000 1.170 55 G CA 0.768 45.964 45.100 0.161 0.000 0.693 55 G HN 0.532 nan 8.290 nan 0.000 0.512 56 E N -0.933 119.326 120.200 0.097 0.000 2.363 56 E HA 0.669 5.019 4.350 -0.001 0.000 0.281 56 E C -1.787 174.873 176.600 0.099 0.000 0.953 56 E CA -0.808 55.660 56.400 0.113 0.000 0.778 56 E CB 1.596 31.360 29.700 0.107 0.000 1.220 56 E HN 0.668 nan 8.360 nan 0.000 0.431 57 L N 5.539 126.849 121.223 0.145 0.000 2.528 57 L HA 0.496 4.835 4.340 -0.001 0.000 0.267 57 L C -1.642 175.353 176.870 0.208 0.000 0.961 57 L CA -0.766 54.170 54.840 0.159 0.000 0.866 57 L CB 1.187 43.335 42.059 0.148 0.000 1.248 57 L HN 0.541 nan 8.230 nan 0.000 0.404 58 I N 5.710 126.350 120.570 0.117 0.000 2.392 58 I HA 0.389 4.558 4.170 -0.001 0.000 0.295 58 I C -0.395 175.775 176.117 0.088 0.000 0.985 58 I CA -0.525 60.818 61.300 0.072 0.000 1.221 58 I CB 1.600 39.615 38.000 0.024 0.000 1.366 58 I HN 0.544 nan 8.210 nan 0.000 0.467 59 L N 5.676 126.948 121.223 0.082 0.000 2.342 59 L HA 0.367 4.707 4.340 -0.001 0.000 0.276 59 L C 0.442 177.337 176.870 0.041 0.000 0.997 59 L CA -0.546 54.339 54.840 0.075 0.000 0.838 59 L CB 1.774 43.910 42.059 0.129 0.000 1.224 59 L HN 0.655 nan 8.230 nan 0.000 0.416 60 T N -1.666 112.906 114.554 0.030 0.000 2.922 60 T HA 0.267 4.616 4.350 -0.001 0.000 0.285 60 T C 1.013 175.746 174.700 0.055 0.000 1.005 60 T CA -0.694 61.424 62.100 0.029 0.000 1.061 60 T CB 2.083 70.962 68.868 0.017 0.000 1.007 60 T HN 0.632 nan 8.240 nan 0.000 0.502 61 R N 1.038 121.587 120.500 0.082 0.000 2.096 61 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 61 R C 2.232 178.602 176.300 0.118 0.000 1.127 61 R CA 1.482 57.675 56.100 0.154 0.000 0.968 61 R CB -0.228 30.151 30.300 0.132 0.000 0.861 61 R HN 0.823 nan 8.270 nan 0.000 0.440 62 K N -0.554 119.884 120.400 0.064 0.000 2.025 62 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 62 K C 1.725 178.337 176.600 0.020 0.000 1.049 62 K CA 1.892 58.204 56.287 0.043 0.000 0.933 62 K CB 0.002 32.518 32.500 0.026 0.000 0.714 62 K HN 0.138 nan 8.250 nan 0.000 0.438 63 T N 1.804 116.362 114.554 0.007 0.000 2.821 63 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 63 T C 1.608 176.279 174.700 -0.048 0.000 1.046 63 T CA 0.689 62.781 62.100 -0.014 0.000 1.139 63 T CB -0.071 68.791 68.868 -0.010 0.000 0.871 63 T HN 0.056 nan 8.240 nan 0.000 0.454 64 L N 1.412 122.594 121.223 -0.069 0.000 2.056 64 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 64 L C 2.480 179.199 176.870 -0.252 0.000 1.078 64 L CA 1.676 56.394 54.840 -0.204 0.000 0.749 64 L CB -0.974 40.906 42.059 -0.297 0.000 0.901 64 L HN 0.314 nan 8.230 nan 0.000 0.433 65 E N -0.713 119.418 120.200 -0.114 0.000 2.049 65 E HA -0.253 4.096 4.350 -0.001 0.000 0.198 65 E C 1.910 178.490 176.600 -0.033 0.000 1.007 65 E CA 1.541 57.928 56.400 -0.021 0.000 0.809 65 E CB 0.063 29.820 29.700 0.095 0.000 0.749 65 E HN 0.445 nan 8.360 nan 0.000 0.450 66 E N 0.180 120.365 120.200 -0.025 0.000 2.070 66 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 66 E C 2.148 178.725 176.600 -0.039 0.000 1.004 66 E CA 1.153 57.540 56.400 -0.022 0.000 0.805 66 E CB -0.208 29.482 29.700 -0.016 0.000 0.744 66 E HN 0.407 nan 8.360 nan 0.000 0.451 67 Q N -0.014 119.749 119.800 -0.063 0.000 2.245 67 Q HA -0.014 4.325 4.340 -0.001 0.000 0.201 67 Q C 2.280 178.235 176.000 -0.076 0.000 0.955 67 Q CA 0.336 56.101 55.803 -0.064 0.000 0.870 67 Q CB -0.291 28.405 28.738 -0.071 0.000 0.945 67 Q HN 0.189 nan 8.270 nan 0.000 0.461 68 L N -0.077 121.078 121.223 -0.113 0.000 2.109 68 L HA 0.087 4.426 4.340 -0.001 0.000 0.207 68 L C 1.138 177.980 176.870 -0.047 0.000 1.086 68 L CA 2.153 56.928 54.840 -0.108 0.000 0.760 68 L CB -0.419 41.525 42.059 -0.191 0.000 0.910 68 L HN 0.425 nan 8.230 nan 0.000 0.437 69 G N -0.441 108.341 108.800 -0.031 0.000 2.141 69 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.242 69 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.242 69 G C 0.320 175.227 174.900 0.013 0.000 0.982 69 G CA 0.369 45.465 45.100 -0.007 0.000 0.662 69 G HN 0.682 nan 8.290 nan 0.000 0.527 70 R N -1.529 118.989 120.500 0.029 0.000 2.764 70 R HA 0.711 5.051 4.340 -0.001 0.000 0.270 70 R C -3.316 173.041 176.300 0.094 0.000 1.014 70 R CA -2.096 54.037 56.100 0.054 0.000 0.904 70 R CB 0.554 30.889 30.300 0.058 0.000 1.236 70 R HN 0.012 nan 8.270 nan 0.000 0.466 71 P HA 0.040 nan 4.420 nan 0.000 0.266 71 P C -1.510 175.908 177.300 0.196 0.000 1.195 71 P CA 0.234 63.400 63.100 0.111 0.000 0.768 71 P CB 0.216 31.953 31.700 0.061 0.000 0.838 72 F N 2.457 122.409 119.950 0.002 0.000 2.588 72 F HA 0.385 4.911 4.527 -0.001 0.000 0.314 72 F C -1.013 174.787 175.800 -0.000 0.000 1.134 72 F CA -0.736 57.266 58.000 0.003 0.000 0.961 72 F CB 1.469 40.472 39.000 0.005 0.000 1.239 72 F HN 0.137 nan 8.300 nan 0.000 0.448 73 N N 6.326 124.673 118.700 -0.587 0.000 2.443 73 N HA 0.235 4.974 4.740 -0.001 0.000 0.295 73 N C 0.938 176.027 175.510 -0.702 0.000 1.076 73 N CA -0.543 52.234 53.050 -0.455 0.000 0.919 73 N CB 1.654 39.967 38.487 -0.289 0.000 1.176 73 N HN 0.647 nan 8.380 nan 0.000 0.487 74 M N 0.976 120.408 119.600 -0.280 0.000 2.106 74 M HA -0.199 4.280 4.480 -0.001 0.000 0.259 74 M C 1.813 177.997 176.300 -0.193 0.000 1.068 74 M CA 1.660 56.875 55.300 -0.142 0.000 1.100 74 M CB -0.932 31.644 32.600 -0.039 0.000 1.351 74 M HN 0.582 nan 8.290 nan 0.000 0.404 75 Q N 0.623 120.303 119.800 -0.200 0.000 2.181 75 Q HA -0.168 4.171 4.340 -0.001 0.000 0.205 75 Q C 1.602 177.512 176.000 -0.151 0.000 0.980 75 Q CA 1.681 57.399 55.803 -0.141 0.000 0.862 75 Q CB -0.158 28.511 28.738 -0.117 0.000 0.905 75 Q HN 0.578 nan 8.270 nan 0.000 0.429 76 E N -0.666 119.358 120.200 -0.292 0.000 2.409 76 E HA -0.143 4.206 4.350 -0.001 0.000 0.198 76 E C 1.567 178.142 176.600 -0.041 0.000 1.024 76 E CA 0.350 56.616 56.400 -0.224 0.000 0.861 76 E CB -0.090 29.364 29.700 -0.410 0.000 0.788 76 E HN 0.266 nan 8.360 nan 0.000 0.521 77 L N 1.968 123.207 121.223 0.027 0.000 2.127 77 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 77 L C 2.138 179.094 176.870 0.142 0.000 1.089 77 L CA 1.909 56.891 54.840 0.237 0.000 0.757 77 L CB -0.361 41.858 42.059 0.267 0.000 0.899 77 L HN 0.147 nan 8.230 nan 0.000 0.434 78 E N -1.065 119.182 120.200 0.078 0.000 2.472 78 E HA -0.200 4.149 4.350 -0.001 0.000 0.200 78 E C 1.992 178.637 176.600 0.075 0.000 1.046 78 E CA 0.993 57.441 56.400 0.080 0.000 0.871 78 E CB -0.550 29.183 29.700 0.055 0.000 0.806 78 E HN 0.630 nan 8.360 nan 0.000 0.533 79 I N 1.287 121.901 120.570 0.073 0.000 2.614 79 I HA -0.177 3.992 4.170 -0.001 0.000 0.258 79 I C 1.483 177.647 176.117 0.079 0.000 1.189 79 I CA 0.817 62.157 61.300 0.067 0.000 1.462 79 I CB -0.117 37.922 38.000 0.066 0.000 1.092 79 I HN 0.197 nan 8.210 nan 0.000 0.442 80 N N -0.119 118.640 118.700 0.099 0.000 2.145 80 N HA 0.137 4.877 4.740 -0.001 0.000 0.219 80 N C 0.142 175.710 175.510 0.098 0.000 1.266 80 N CA -0.126 52.980 53.050 0.094 0.000 0.902 80 N CB 1.157 39.704 38.487 0.100 0.000 1.078 80 N HN 0.089 nan 8.380 nan 0.000 0.513 81 L N 1.955 123.248 121.223 0.117 0.000 2.334 81 L HA 0.401 4.740 4.340 -0.001 0.000 0.286 81 L C 1.121 178.066 176.870 0.125 0.000 1.108 81 L CA -0.099 54.824 54.840 0.138 0.000 0.875 81 L CB 0.353 42.525 42.059 0.188 0.000 1.246 81 L HN -0.003 nan 8.230 nan 0.000 0.439 82 A N 2.727 125.592 122.820 0.074 0.000 2.021 82 A HA 0.272 4.591 4.320 -0.001 0.000 0.216 82 A C 1.145 178.724 177.584 -0.008 0.000 1.163 82 A CA 1.034 53.085 52.037 0.024 0.000 0.676 82 A CB -0.026 18.963 19.000 -0.019 0.000 0.818 82 A HN 0.652 nan 8.150 nan 0.000 0.453 83 S N -2.589 113.112 115.700 0.003 0.000 2.727 83 S HA 0.700 5.169 4.470 -0.001 0.000 0.278 83 S C -1.794 172.848 174.600 0.071 0.000 1.186 83 S CA -0.288 57.869 58.200 -0.073 0.000 0.836 83 S CB 0.817 63.890 63.200 -0.212 0.000 1.186 83 S HN 1.057 nan 8.310 nan 0.000 0.499 84 F N -0.420 119.486 119.950 -0.074 0.000 2.703 84 F HA 0.880 5.406 4.527 -0.001 0.000 0.308 84 F C -0.663 175.075 175.800 -0.105 0.000 1.126 84 F CA -0.999 56.920 58.000 -0.136 0.000 0.959 84 F CB 0.875 39.875 39.000 0.001 0.000 1.297 84 F HN 0.694 nan 8.300 nan 0.000 0.441 85 A N 1.663 124.478 122.820 -0.009 0.000 2.312 85 A HA 0.930 5.250 4.320 -0.001 0.000 0.326 85 A C 0.388 177.948 177.584 -0.040 0.000 1.172 85 A CA -0.259 51.756 52.037 -0.037 0.000 0.821 85 A CB 0.351 19.313 19.000 -0.064 0.000 1.166 85 A HN 2.620 nan 8.150 nan 0.000 0.493 86 G N 0.640 109.335 108.800 -0.176 0.000 2.663 86 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.686 86 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.686 86 G C -0.598 174.281 174.900 -0.035 0.000 1.288 86 G CA -0.479 44.331 45.100 -0.483 0.000 0.836 86 G HN 0.978 nan 8.290 nan 0.000 0.584 87 Q N -0.978 118.642 119.800 -0.300 0.000 2.317 87 Q HA 0.674 5.013 4.340 -0.001 0.000 0.229 87 Q C 0.325 176.192 176.000 -0.222 0.000 0.984 87 Q CA -0.360 55.283 55.803 -0.265 0.000 0.911 87 Q CB 2.008 30.389 28.738 -0.595 0.000 1.217 87 Q HN 0.648 nan 8.270 nan 0.000 0.501 88 I N 0.680 121.209 120.570 -0.069 0.000 2.509 88 I HA 0.246 4.415 4.170 -0.001 0.000 0.293 88 I C -1.400 174.709 176.117 -0.013 0.000 1.020 88 I CA -0.529 60.650 61.300 -0.202 0.000 1.088 88 I CB 1.737 39.384 38.000 -0.588 0.000 1.267 88 I HN 0.610 nan 8.210 nan 0.000 0.430 89 Q N 6.958 126.713 119.800 -0.074 0.000 2.337 89 Q HA 0.677 5.017 4.340 -0.001 0.000 0.264 89 Q C -1.994 173.898 176.000 -0.181 0.000 1.007 89 Q CA -0.642 55.114 55.803 -0.077 0.000 0.727 89 Q CB 1.829 30.528 28.738 -0.066 0.000 1.256 89 Q HN 0.772 nan 8.270 nan 0.000 0.467 90 A N 3.688 126.411 122.820 -0.161 0.000 2.350 90 A HA 0.791 5.110 4.320 -0.001 0.000 0.324 90 A C -1.176 176.344 177.584 -0.107 0.000 1.118 90 A CA -0.400 51.538 52.037 -0.165 0.000 0.783 90 A CB 1.260 20.154 19.000 -0.177 0.000 1.236 90 A HN 0.929 nan 8.150 nan 0.000 0.457 91 D N -0.593 119.752 120.400 -0.092 0.000 2.895 91 D HA 0.298 4.937 4.640 -0.001 0.000 0.320 91 D C 0.737 177.005 176.300 -0.055 0.000 1.249 91 D CA 0.009 53.969 54.000 -0.067 0.000 0.997 91 D CB 0.210 40.974 40.800 -0.061 0.000 1.430 91 D HN 0.331 nan 8.370 nan 0.000 0.558 92 E N -0.067 120.106 120.200 -0.044 0.000 2.274 92 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 92 E C 0.023 176.608 176.600 -0.024 0.000 0.996 92 E CA 1.181 57.559 56.400 -0.038 0.000 0.840 92 E CB -0.237 29.443 29.700 -0.034 0.000 0.772 92 E HN 0.487 nan 8.360 nan 0.000 0.491 93 D N 0.665 121.051 120.400 -0.023 0.000 2.355 93 D HA 0.050 4.690 4.640 -0.001 0.000 0.206 93 D C 0.771 177.070 176.300 -0.002 0.000 1.010 93 D CA 0.537 54.532 54.000 -0.008 0.000 0.875 93 D CB 0.532 41.324 40.800 -0.014 0.000 0.966 93 D HN 0.472 nan 8.370 nan 0.000 0.512 94 Q N -0.521 119.266 119.800 -0.023 0.000 2.738 94 Q HA 0.504 4.843 4.340 -0.001 0.000 0.301 94 Q C -1.512 174.442 176.000 -0.076 0.000 0.901 94 Q CA -0.837 54.949 55.803 -0.027 0.000 0.756 94 Q CB 2.048 30.765 28.738 -0.035 0.000 1.463 94 Q HN 0.019 nan 8.270 nan 0.000 0.432 95 I N 0.223 120.728 120.570 -0.108 0.000 2.608 95 I HA 0.616 4.785 4.170 -0.001 0.000 0.295 95 I C -1.481 174.441 176.117 -0.325 0.000 1.049 95 I CA -1.004 60.138 61.300 -0.264 0.000 1.063 95 I CB 2.092 39.877 38.000 -0.357 0.000 1.248 95 I HN 0.758 nan 8.210 nan 0.000 0.424 96 R N 6.478 126.736 120.500 -0.403 0.000 2.437 96 R HA 0.506 4.845 4.340 -0.001 0.000 0.310 96 R C -2.017 174.057 176.300 -0.377 0.000 0.955 96 R CA -0.481 55.454 56.100 -0.275 0.000 0.851 96 R CB 1.078 31.290 30.300 -0.146 0.000 1.161 96 R HN 0.477 nan 8.270 nan 0.000 0.446 97 F N 5.360 125.333 119.950 0.038 0.000 2.421 97 F HA 0.444 4.971 4.527 -0.001 0.000 0.337 97 F C -0.252 175.586 175.800 0.063 0.000 1.105 97 F CA -0.458 57.541 58.000 -0.002 0.000 1.049 97 F CB 1.112 40.065 39.000 -0.078 0.000 1.139 97 F HN 0.474 nan 8.300 nan 0.000 0.479 98 Y N 0.255 120.530 120.300 -0.042 0.000 2.641 98 Y HA 0.726 5.275 4.550 -0.001 0.000 0.333 98 Y C -2.332 173.516 175.900 -0.087 0.000 1.174 98 Y CA -2.106 55.957 58.100 -0.062 0.000 1.057 98 Y CB 1.007 39.467 38.460 -0.001 0.000 1.322 98 Y HN 0.331 nan 8.280 nan 0.000 0.457 99 F N 1.896 121.885 119.950 0.065 0.000 2.522 99 F HA 0.410 4.936 4.527 -0.001 0.000 0.324 99 F C 0.681 176.562 175.800 0.135 0.000 1.077 99 F CA -1.173 56.819 58.000 -0.014 0.000 0.944 99 F CB 1.840 40.849 39.000 0.015 0.000 1.175 99 F HN 0.682 nan 8.300 nan 0.000 0.468 100 D N 0.860 121.453 120.400 0.321 0.000 2.213 100 D HA -0.004 4.636 4.640 -0.001 0.000 0.205 100 D C 0.302 176.688 176.300 0.144 0.000 0.961 100 D CA 1.164 55.308 54.000 0.241 0.000 0.853 100 D CB 0.339 41.249 40.800 0.183 0.000 0.967 100 D HN 0.416 nan 8.370 nan 0.000 0.496 101 K N -0.020 120.424 120.400 0.073 0.000 2.166 101 K HA 0.458 4.777 4.320 -0.001 0.000 0.245 101 K C -0.472 176.127 176.600 -0.001 0.000 0.967 101 K CA -0.448 55.836 56.287 -0.004 0.000 0.863 101 K CB 1.909 34.355 32.500 -0.090 0.000 1.107 101 K HN -0.224 nan 8.250 nan 0.000 0.436 102 T N 2.351 116.908 114.554 0.005 0.000 2.770 102 T HA 0.375 4.724 4.350 -0.001 0.000 0.283 102 T C -0.073 174.620 174.700 -0.012 0.000 0.988 102 T CA -0.713 61.397 62.100 0.017 0.000 0.957 102 T CB 0.645 69.541 68.868 0.048 0.000 0.930 102 T HN 0.250 nan 8.240 nan 0.000 0.443 103 M N 0.000 119.580 119.600 -0.033 0.000 2.572 103 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 103 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 103 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411