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 2avs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 0.806 120.613 119.800 0.012 0.000 2.340 2 Q HA 0.751 5.090 4.340 -0.002 0.000 0.268 2 Q C -1.454 174.555 176.000 0.015 0.000 1.031 2 Q CA -0.662 55.147 55.803 0.010 0.000 0.804 2 Q CB 1.354 30.102 28.738 0.017 0.000 1.286 2 Q HN 0.416 nan 8.270 nan 0.000 0.448 3 I N 3.532 124.105 120.570 0.006 0.000 2.410 3 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 3 I C 0.409 176.524 176.117 -0.003 0.000 1.009 3 I CA -0.766 60.540 61.300 0.010 0.000 1.111 3 I CB 1.903 39.903 38.000 0.001 0.000 1.262 3 I HN 0.717 nan 8.210 nan 0.000 0.443 4 T N 3.394 117.957 114.554 0.014 0.000 2.754 4 T HA 0.459 4.808 4.350 -0.002 0.000 0.286 4 T C 0.441 175.094 174.700 -0.079 0.000 0.997 4 T CA -0.441 61.634 62.100 -0.043 0.000 0.982 4 T CB 1.198 70.091 68.868 0.041 0.000 1.027 4 T HN 0.508 nan 8.240 nan 0.000 0.529 5 L N -0.478 120.599 121.223 -0.243 0.000 3.168 5 L HA 0.333 4.672 4.340 -0.002 0.000 0.277 5 L C 1.175 177.950 176.870 -0.159 0.000 1.245 5 L CA -0.567 54.162 54.840 -0.186 0.000 1.035 5 L CB -0.122 41.810 42.059 -0.211 0.000 1.399 5 L HN 0.769 nan 8.230 nan 0.000 0.580 6 W N 1.872 123.166 121.300 -0.011 0.000 2.374 6 W HA -0.118 4.541 4.660 -0.001 0.000 0.288 6 W C 1.358 177.870 176.519 -0.011 0.000 1.218 6 W CA 0.515 57.853 57.345 -0.011 0.000 1.245 6 W CB 0.157 29.613 29.460 -0.008 0.000 1.126 6 W HN 0.123 nan 8.180 nan 0.000 0.545 7 K N -0.300 120.223 120.400 0.205 0.000 2.378 7 K HA 0.539 4.858 4.320 -0.002 0.000 0.244 7 K C -0.303 176.332 176.600 0.057 0.000 1.039 7 K CA -1.047 55.307 56.287 0.111 0.000 0.863 7 K CB 0.928 33.486 32.500 0.097 0.000 1.326 7 K HN -0.278 nan 8.250 nan 0.000 0.460 8 R N 1.255 121.777 120.500 0.036 0.000 2.538 8 R HA 0.049 4.388 4.340 -0.002 0.000 0.282 8 R C -1.914 174.395 176.300 0.015 0.000 1.009 8 R CA -1.055 55.054 56.100 0.015 0.000 1.063 8 R CB -0.069 30.237 30.300 0.010 0.000 0.945 8 R HN 0.474 nan 8.270 nan 0.000 0.414 9 P HA 0.089 nan 4.420 nan 0.000 0.238 9 P C -0.729 176.572 177.300 0.001 0.000 1.794 9 P CA 0.131 63.233 63.100 0.003 0.000 1.088 9 P CB 0.181 31.875 31.700 -0.010 0.000 1.923 10 L N 3.328 124.555 121.223 0.007 0.000 2.312 10 L HA 0.516 4.855 4.340 -0.002 0.000 0.281 10 L C 0.920 177.795 176.870 0.007 0.000 1.070 10 L CA -0.793 54.050 54.840 0.005 0.000 0.805 10 L CB 1.555 43.618 42.059 0.007 0.000 1.174 10 L HN 0.130 nan 8.230 nan 0.000 0.434 11 V N -0.805 119.112 119.914 0.005 0.000 3.141 11 V HA 0.611 4.730 4.120 -0.002 0.000 0.312 11 V C -0.109 175.990 176.094 0.008 0.000 1.157 11 V CA -0.683 61.622 62.300 0.009 0.000 1.041 11 V CB 1.914 33.742 31.823 0.008 0.000 1.071 11 V HN 0.638 nan 8.190 nan 0.000 0.441 12 T N 3.735 118.296 114.554 0.012 0.000 2.856 12 T HA 0.678 5.027 4.350 -0.002 0.000 0.292 12 T C -0.001 174.707 174.700 0.013 0.000 0.980 12 T CA 0.160 62.266 62.100 0.010 0.000 1.091 12 T CB 0.551 69.426 68.868 0.011 0.000 0.936 12 T HN 0.962 nan 8.240 nan 0.000 0.503 13 I N -0.400 120.175 120.570 0.007 0.000 2.846 13 I HA 0.780 4.949 4.170 -0.002 0.000 0.307 13 I C -0.679 175.439 176.117 0.001 0.000 1.053 13 I CA -1.287 60.017 61.300 0.007 0.000 1.050 13 I CB 2.206 40.207 38.000 0.002 0.000 1.239 13 I HN 0.365 nan 8.210 nan 0.000 0.439 14 K N 4.999 125.400 120.400 0.002 0.000 2.376 14 K HA 0.712 5.031 4.320 -0.002 0.000 0.257 14 K C -1.802 174.792 176.600 -0.011 0.000 0.939 14 K CA -0.702 55.581 56.287 -0.005 0.000 0.809 14 K CB 2.099 34.598 32.500 -0.002 0.000 1.121 14 K HN 0.831 nan 8.250 nan 0.000 0.425 15 I N 2.579 123.136 120.570 -0.021 0.000 2.680 15 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 15 I C 0.293 176.382 176.117 -0.046 0.000 1.244 15 I CA 0.084 61.364 61.300 -0.033 0.000 1.042 15 I CB 1.841 39.817 38.000 -0.041 0.000 1.277 15 I HN 0.875 nan 8.210 nan 0.000 0.423 16 G N 4.449 113.218 108.800 -0.051 0.000 2.203 16 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.263 16 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.263 16 G C 1.059 175.935 174.900 -0.040 0.000 1.012 16 G CA 0.530 45.595 45.100 -0.058 0.000 0.749 16 G HN 2.158 nan 8.290 nan 0.000 0.512 17 G N -2.346 106.437 108.800 -0.028 0.000 2.143 17 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.249 17 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.249 17 G C 0.079 174.967 174.900 -0.020 0.000 0.981 17 G CA 1.069 46.157 45.100 -0.020 0.000 0.665 17 G HN 1.225 nan 8.290 nan 0.000 0.528 18 Q N -0.471 119.315 119.800 -0.024 0.000 2.365 18 Q HA 0.646 4.985 4.340 -0.002 0.000 0.269 18 Q C 0.132 176.122 176.000 -0.018 0.000 1.061 18 Q CA -0.674 55.116 55.803 -0.022 0.000 0.816 18 Q CB 2.121 30.842 28.738 -0.028 0.000 1.325 18 Q HN 0.352 nan 8.270 nan 0.000 0.446 19 L N 1.811 123.027 121.223 -0.013 0.000 2.312 19 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 19 L C 0.188 177.051 176.870 -0.011 0.000 1.070 19 L CA -0.193 54.641 54.840 -0.009 0.000 0.805 19 L CB 0.720 42.776 42.059 -0.005 0.000 1.174 19 L HN 0.361 nan 8.230 nan 0.000 0.434 20 K N 1.979 122.374 120.400 -0.010 0.000 2.480 20 K HA 0.479 4.798 4.320 -0.002 0.000 0.258 20 K C -1.252 175.344 176.600 -0.006 0.000 0.990 20 K CA -1.030 55.251 56.287 -0.010 0.000 0.857 20 K CB 2.352 34.843 32.500 -0.016 0.000 1.384 20 K HN 0.344 nan 8.250 nan 0.000 0.446 21 E N 0.749 120.945 120.200 -0.006 0.000 2.191 21 E HA 0.599 4.948 4.350 -0.002 0.000 0.278 21 E C -1.073 175.524 176.600 -0.005 0.000 0.972 21 E CA -0.574 55.824 56.400 -0.003 0.000 0.804 21 E CB 1.965 31.664 29.700 -0.001 0.000 1.110 21 E HN 0.659 nan 8.360 nan 0.000 0.394 22 A N 2.308 125.126 122.820 -0.003 0.000 2.587 22 A HA 0.544 4.863 4.320 -0.002 0.000 0.293 22 A C -1.499 176.082 177.584 -0.005 0.000 1.087 22 A CA -0.731 51.303 52.037 -0.006 0.000 0.692 22 A CB 1.257 20.253 19.000 -0.006 0.000 1.291 22 A HN 0.421 nan 8.150 nan 0.000 0.407 23 L N 1.555 122.774 121.223 -0.008 0.000 2.276 23 L HA 0.542 4.881 4.340 -0.002 0.000 0.286 23 L C -0.720 176.143 176.870 -0.012 0.000 1.061 23 L CA -0.221 54.614 54.840 -0.009 0.000 0.807 23 L CB 0.595 42.648 42.059 -0.011 0.000 1.177 23 L HN 0.571 nan 8.230 nan 0.000 0.429 24 L N 5.146 126.361 121.223 -0.013 0.000 2.385 24 L HA 0.270 4.609 4.340 -0.002 0.000 0.281 24 L C -0.428 176.431 176.870 -0.019 0.000 1.106 24 L CA -0.020 54.810 54.840 -0.017 0.000 0.856 24 L CB 0.260 42.306 42.059 -0.021 0.000 1.186 24 L HN 0.595 nan 8.230 nan 0.000 0.453 25 D N 1.934 122.324 120.400 -0.018 0.000 2.446 25 D HA 0.099 4.738 4.640 -0.002 0.000 0.251 25 D C 1.215 177.504 176.300 -0.018 0.000 1.137 25 D CA -0.377 53.611 54.000 -0.019 0.000 0.890 25 D CB 1.383 42.172 40.800 -0.019 0.000 1.071 25 D HN 0.574 nan 8.370 nan 0.000 0.528 26 T N -0.358 114.185 114.554 -0.018 0.000 2.962 26 T HA -0.020 4.329 4.350 -0.002 0.000 0.270 26 T C 1.791 176.483 174.700 -0.013 0.000 1.088 26 T CA 0.878 62.971 62.100 -0.013 0.000 1.127 26 T CB 0.006 68.869 68.868 -0.008 0.000 0.883 26 T HN 0.288 nan 8.240 nan 0.000 0.493 27 G N 0.939 109.728 108.800 -0.019 0.000 2.650 27 G HA2 0.430 4.389 3.960 -0.002 0.000 0.214 27 G HA3 0.430 4.389 3.960 -0.002 0.000 0.214 27 G C 0.573 175.459 174.900 -0.023 0.000 1.136 27 G CA 0.088 45.174 45.100 -0.022 0.000 0.789 27 G HN 0.839 nan 8.290 nan 0.000 0.536 28 A N 0.581 123.388 122.820 -0.022 0.000 2.289 28 A HA 0.498 4.817 4.320 -0.002 0.000 0.298 28 A C 0.752 178.327 177.584 -0.014 0.000 1.208 28 A CA -0.404 51.620 52.037 -0.022 0.000 0.845 28 A CB 0.666 19.653 19.000 -0.021 0.000 1.125 28 A HN 0.063 nan 8.150 nan 0.000 0.517 29 D N 0.920 121.312 120.400 -0.013 0.000 2.144 29 D HA -0.033 4.606 4.640 -0.002 0.000 0.200 29 D C 0.036 176.337 176.300 0.003 0.000 0.978 29 D CA 1.502 55.500 54.000 -0.003 0.000 0.833 29 D CB 0.243 41.043 40.800 -0.000 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.470 30 D N -0.796 119.606 120.400 0.002 0.000 2.450 30 D HA 0.296 4.935 4.640 -0.002 0.000 0.238 30 D C -0.391 175.914 176.300 0.007 0.000 1.020 30 D CA -0.341 53.665 54.000 0.011 0.000 1.010 30 D CB 1.565 42.375 40.800 0.018 0.000 1.342 30 D HN -0.279 nan 8.370 nan 0.000 0.530 31 T N 0.471 115.034 114.554 0.015 0.000 2.771 31 T HA 0.478 4.827 4.350 -0.002 0.000 0.281 31 T C -0.315 174.395 174.700 0.016 0.000 0.982 31 T CA -0.513 61.594 62.100 0.012 0.000 0.978 31 T CB 1.013 69.890 68.868 0.015 0.000 0.930 31 T HN 0.032 nan 8.240 nan 0.000 0.447 32 V N 5.452 125.370 119.914 0.006 0.000 2.483 32 V HA 0.508 4.627 4.120 -0.002 0.000 0.297 32 V C -0.617 175.475 176.094 -0.003 0.000 1.027 32 V CA -0.914 61.389 62.300 0.006 0.000 0.855 32 V CB 1.505 33.327 31.823 -0.002 0.000 0.995 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 I N 3.542 124.109 120.570 -0.006 0.000 2.530 33 I HA 0.405 4.574 4.170 -0.002 0.000 0.297 33 I C 0.627 176.730 176.117 -0.025 0.000 1.011 33 I CA -0.725 60.564 61.300 -0.019 0.000 1.107 33 I CB 2.120 40.101 38.000 -0.031 0.000 1.285 33 I HN 0.887 nan 8.210 nan 0.000 0.436 34 E N 3.430 123.614 120.200 -0.027 0.000 2.459 34 E HA -0.062 4.287 4.350 -0.002 0.000 0.264 34 E C -0.183 176.393 176.600 -0.040 0.000 1.055 34 E CA -0.427 55.956 56.400 -0.029 0.000 0.957 34 E CB 0.562 30.247 29.700 -0.026 0.000 0.952 34 E HN 0.438 nan 8.360 nan 0.000 0.448 35 E N 2.982 123.158 120.200 -0.040 0.000 2.820 35 E HA -0.088 4.261 4.350 -0.002 0.000 0.251 35 E C -0.617 175.947 176.600 -0.059 0.000 0.944 35 E CA 0.983 57.352 56.400 -0.052 0.000 0.955 35 E CB -0.019 29.654 29.700 -0.045 0.000 0.904 35 E HN 0.536 nan 8.360 nan 0.000 0.513 36 M N 1.661 121.212 119.600 -0.081 0.000 2.520 36 M HA 0.399 4.879 4.480 -0.002 0.000 0.280 36 M C -0.869 175.362 176.300 -0.115 0.000 1.232 36 M CA -0.779 54.467 55.300 -0.089 0.000 0.892 36 M CB 1.983 34.525 32.600 -0.097 0.000 1.728 36 M HN 0.033 nan 8.290 nan 0.000 0.475 37 S N 2.785 118.431 115.700 -0.091 0.000 4.120 37 S HA 0.401 4.870 4.470 -0.002 0.000 0.196 37 S C -0.005 174.534 174.600 -0.102 0.000 1.447 37 S CA -0.573 57.583 58.200 -0.074 0.000 0.939 37 S CB -1.050 62.129 63.200 -0.035 0.000 1.496 37 S HN 0.480 nan 8.310 nan 0.000 0.460 38 L N 3.340 124.428 121.223 -0.225 0.000 2.456 38 L HA 0.239 4.578 4.340 -0.002 0.000 0.272 38 L C -1.914 174.892 176.870 -0.107 0.000 1.189 38 L CA -1.570 53.088 54.840 -0.304 0.000 0.846 38 L CB 0.120 41.699 42.059 -0.801 0.000 1.111 38 L HN 0.204 nan 8.230 nan 0.000 0.475 39 P HA 0.494 nan 4.420 nan 0.000 0.279 39 P C -0.072 177.349 177.300 0.202 0.000 1.252 39 P CA -0.032 63.127 63.100 0.099 0.000 0.811 39 P CB 1.413 33.147 31.700 0.058 0.000 1.035 40 G N 0.338 109.296 108.800 0.263 0.000 2.566 40 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.599 40 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.599 40 G C -0.923 174.177 174.900 0.333 0.000 1.292 40 G CA -0.950 44.302 45.100 0.253 0.000 0.922 40 G HN 0.625 nan 8.290 nan 0.000 0.514 41 R N -0.267 120.339 120.500 0.177 0.000 2.615 41 R HA 0.610 4.949 4.340 -0.002 0.000 0.270 41 R C 0.331 176.636 176.300 0.009 0.000 1.081 41 R CA 0.396 56.517 56.100 0.037 0.000 1.154 41 R CB 0.697 30.955 30.300 -0.070 0.000 1.063 41 R HN 0.761 nan 8.270 nan 0.000 0.519 42 W N 0.038 121.177 121.300 -0.267 0.000 3.042 42 W HA 0.552 5.211 4.660 -0.000 0.000 0.342 42 W C -1.533 174.832 176.519 -0.256 0.000 1.240 42 W CA -0.983 56.072 57.345 -0.484 0.000 1.166 42 W CB 0.943 29.789 29.460 -1.023 0.000 1.469 42 W HN 0.357 nan 8.180 nan 0.000 0.579 43 K N 1.889 122.316 120.400 0.045 0.000 2.378 43 K HA 0.484 4.803 4.320 -0.002 0.000 0.252 43 K C -2.584 174.160 176.600 0.240 0.000 0.931 43 K CA -1.753 54.521 56.287 -0.021 0.000 0.794 43 K CB 2.510 34.996 32.500 -0.024 0.000 1.181 43 K HN -0.072 nan 8.250 nan 0.000 0.425 44 P HA 0.056 nan 4.420 nan 0.000 0.268 44 P C -1.456 175.931 177.300 0.146 0.000 1.205 44 P CA -0.009 63.254 63.100 0.271 0.000 0.771 44 P CB 0.661 32.468 31.700 0.179 0.000 0.858 45 K N 2.279 122.759 120.400 0.133 0.000 2.532 45 K HA 0.600 4.919 4.320 -0.002 0.000 0.265 45 K C -1.367 175.298 176.600 0.109 0.000 0.948 45 K CA -0.707 55.642 56.287 0.103 0.000 0.842 45 K CB 1.543 34.102 32.500 0.098 0.000 1.392 45 K HN 0.369 nan 8.250 nan 0.000 0.436 46 M N 3.357 123.034 119.600 0.128 0.000 2.393 46 M HA 0.449 4.928 4.480 -0.002 0.000 0.316 46 M C -1.197 175.289 176.300 0.309 0.000 1.087 46 M CA -1.044 54.377 55.300 0.202 0.000 0.937 46 M CB 1.838 34.533 32.600 0.159 0.000 1.668 46 M HN 0.520 nan 8.290 nan 0.000 0.438 47 I N 1.265 122.000 120.570 0.276 0.000 2.608 47 I HA 0.708 4.877 4.170 -0.002 0.000 0.295 47 I C -0.304 175.650 176.117 -0.271 0.000 1.049 47 I CA -0.160 61.199 61.300 0.098 0.000 1.063 47 I CB 2.332 40.349 38.000 0.027 0.000 1.248 47 I HN 0.686 nan 8.210 nan 0.000 0.424 48 G N 4.564 112.918 108.800 -0.743 0.000 2.335 48 G HA2 0.624 4.583 3.960 -0.002 0.000 0.316 48 G HA3 0.624 4.583 3.960 -0.002 0.000 0.316 48 G C -0.300 174.266 174.900 -0.558 0.000 1.129 48 G CA -0.269 44.023 45.100 -1.348 0.000 0.899 48 G HN 0.897 nan 8.290 nan 0.000 0.448 49 G N -0.076 108.479 108.800 -0.408 0.000 2.753 49 G HA2 0.401 4.360 3.960 -0.002 0.000 0.285 49 G HA3 0.401 4.360 3.960 -0.002 0.000 0.285 49 G C 0.956 175.755 174.900 -0.168 0.000 1.344 49 G CA -0.032 44.939 45.100 -0.216 0.000 1.050 49 G HN 0.694 nan 8.290 nan 0.000 0.532 50 V N 0.124 119.977 119.914 -0.102 0.000 2.469 50 V HA -0.001 4.118 4.120 -0.002 0.000 0.251 50 V C 2.332 178.394 176.094 -0.054 0.000 1.064 50 V CA 2.815 65.074 62.300 -0.069 0.000 1.066 50 V CB -0.332 31.462 31.823 -0.049 0.000 0.667 50 V HN 0.792 nan 8.190 nan 0.000 0.461 51 G N -2.003 106.765 108.800 -0.053 0.000 3.126 51 G HA2 0.530 4.489 3.960 -0.002 0.000 0.224 51 G HA3 0.530 4.489 3.960 -0.002 0.000 0.224 51 G C 0.546 175.442 174.900 -0.006 0.000 1.142 51 G CA 0.686 45.772 45.100 -0.023 0.000 0.759 51 G HN 1.161 nan 8.290 nan 0.000 0.550 52 G N -0.862 107.919 108.800 -0.033 0.000 2.315 52 G HA2 0.185 4.144 3.960 -0.002 0.000 0.296 52 G HA3 0.185 4.144 3.960 -0.002 0.000 0.296 52 G C -1.255 173.616 174.900 -0.048 0.000 1.289 52 G CA -1.146 43.978 45.100 0.041 0.000 0.996 52 G HN 0.119 nan 8.290 nan 0.000 0.487 53 F N 0.646 120.599 119.950 0.005 0.000 2.432 53 F HA 0.801 5.328 4.527 -0.001 0.000 0.329 53 F C 1.106 176.910 175.800 0.006 0.000 1.076 53 F CA -0.332 57.672 58.000 0.006 0.000 1.018 53 F CB 1.712 40.717 39.000 0.008 0.000 1.201 53 F HN 0.619 nan 8.300 nan 0.000 0.489 54 I N -1.061 119.606 120.570 0.162 0.000 2.892 54 I HA 0.590 4.759 4.170 -0.002 0.000 0.306 54 I C -1.308 174.878 176.117 0.115 0.000 1.078 54 I CA -1.183 60.179 61.300 0.103 0.000 1.032 54 I CB 2.236 40.261 38.000 0.042 0.000 1.229 54 I HN 0.387 nan 8.210 nan 0.000 0.435 55 K N 3.619 124.065 120.400 0.077 0.000 2.234 55 K HA 0.629 4.948 4.320 -0.002 0.000 0.282 55 K C -0.647 175.975 176.600 0.036 0.000 1.039 55 K CA -0.642 55.684 56.287 0.065 0.000 0.928 55 K CB 1.881 34.410 32.500 0.050 0.000 1.039 55 K HN 0.596 nan 8.250 nan 0.000 0.470 56 V N -0.331 119.607 119.914 0.041 0.000 3.160 56 V HA 0.564 4.683 4.120 -0.002 0.000 0.310 56 V C -0.923 175.170 176.094 -0.001 0.000 1.181 56 V CA -1.393 60.914 62.300 0.012 0.000 1.047 56 V CB 1.960 33.804 31.823 0.034 0.000 1.068 56 V HN 0.680 nan 8.190 nan 0.000 0.441 57 R N 1.524 121.981 120.500 -0.072 0.000 2.294 57 R HA 0.488 4.827 4.340 -0.002 0.000 0.319 57 R C -0.641 175.668 176.300 0.015 0.000 0.984 57 R CA -0.444 55.574 56.100 -0.137 0.000 0.861 57 R CB 1.801 31.713 30.300 -0.646 0.000 1.104 57 R HN 0.892 nan 8.270 nan 0.000 0.451 58 Q N 3.431 123.271 119.800 0.068 0.000 2.322 58 Q HA 0.182 4.521 4.340 -0.002 0.000 0.256 58 Q C -1.425 174.571 176.000 -0.007 0.000 0.960 58 Q CA -0.369 55.482 55.803 0.080 0.000 0.934 58 Q CB 0.653 29.442 28.738 0.085 0.000 1.200 58 Q HN 0.502 nan 8.270 nan 0.000 0.435 59 Y N 2.564 122.937 120.300 0.122 0.000 2.335 59 Y HA 0.320 4.869 4.550 -0.001 0.000 0.338 59 Y C -0.274 175.672 175.900 0.077 0.000 0.977 59 Y CA -0.836 57.334 58.100 0.117 0.000 1.114 59 Y CB 1.474 39.986 38.460 0.086 0.000 1.182 59 Y HN 0.597 nan 8.280 nan 0.000 0.463 60 D N 2.358 122.876 120.400 0.196 0.000 2.268 60 D HA 0.192 4.831 4.640 -0.002 0.000 0.249 60 D C -0.198 176.172 176.300 0.116 0.000 1.008 60 D CA -0.222 53.853 54.000 0.125 0.000 0.939 60 D CB 1.120 41.968 40.800 0.080 0.000 1.170 60 D HN 0.452 nan 8.370 nan 0.000 0.468 61 Q N 0.049 119.898 119.800 0.082 0.000 2.468 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.289 61 Q C -0.585 175.454 176.000 0.064 0.000 1.299 61 Q CA 0.589 56.430 55.803 0.064 0.000 0.838 61 Q CB -1.117 27.654 28.738 0.055 0.000 1.195 61 Q HN 0.412 nan 8.270 nan 0.000 0.456 62 I N 1.258 121.868 120.570 0.066 0.000 2.365 62 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 62 I C 1.090 177.223 176.117 0.026 0.000 1.004 62 I CA -0.804 60.523 61.300 0.044 0.000 1.311 62 I CB 0.749 38.772 38.000 0.037 0.000 1.401 62 I HN 0.058 nan 8.210 nan 0.000 0.491 63 I N 7.038 127.618 120.570 0.016 0.000 2.452 63 I HA 0.243 4.412 4.170 -0.002 0.000 0.287 63 I C 0.198 176.318 176.117 0.005 0.000 1.079 63 I CA 0.197 61.504 61.300 0.012 0.000 1.387 63 I CB 0.836 38.841 38.000 0.008 0.000 1.404 63 I HN 0.330 nan 8.210 nan 0.000 0.522 64 I N 6.424 127.000 120.570 0.010 0.000 2.656 64 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 64 I C -0.678 175.450 176.117 0.019 0.000 1.144 64 I CA -0.471 60.834 61.300 0.008 0.000 1.038 64 I CB 2.613 40.617 38.000 0.007 0.000 1.244 64 I HN 0.623 nan 8.210 nan 0.000 0.420 65 E N 7.251 127.462 120.200 0.018 0.000 2.158 65 E HA 0.556 4.905 4.350 -0.002 0.000 0.271 65 E C -1.460 175.163 176.600 0.038 0.000 0.911 65 E CA -0.625 55.794 56.400 0.032 0.000 0.767 65 E CB 1.625 31.337 29.700 0.022 0.000 1.120 65 E HN 0.466 nan 8.360 nan 0.000 0.405 66 I N 3.749 124.358 120.570 0.064 0.000 2.411 66 I HA 0.325 4.494 4.170 -0.002 0.000 0.284 66 I C 0.260 176.429 176.117 0.087 0.000 1.012 66 I CA -0.442 60.889 61.300 0.052 0.000 1.119 66 I CB 1.745 39.763 38.000 0.029 0.000 1.261 66 I HN 0.796 nan 8.210 nan 0.000 0.448 67 A N 4.813 127.674 122.820 0.069 0.000 2.704 67 A HA -0.095 4.224 4.320 -0.002 0.000 0.299 67 A C 1.507 179.197 177.584 0.176 0.000 1.507 67 A CA 1.048 53.141 52.037 0.094 0.000 0.776 67 A CB -1.833 17.206 19.000 0.064 0.000 1.027 67 A HN 1.839 nan 8.150 nan 0.000 0.475 68 G N -2.543 106.325 108.800 0.114 0.000 2.176 68 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.253 68 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.253 68 G C -0.098 174.805 174.900 0.005 0.000 0.979 68 G CA 0.938 46.072 45.100 0.057 0.000 0.641 68 G HN 1.725 nan 8.290 nan 0.000 0.530 69 H N 1.007 120.078 119.070 0.001 0.000 2.504 69 H HA 0.550 5.105 4.556 -0.002 0.000 0.322 69 H C 0.409 175.738 175.328 0.002 0.000 1.055 69 H CA -0.407 55.642 56.048 0.002 0.000 1.231 69 H CB 0.945 30.708 29.762 0.002 0.000 1.417 69 H HN 0.242 nan 8.280 nan 0.000 0.472 70 K N 2.082 122.518 120.400 0.061 0.000 2.350 70 K HA 0.585 4.905 4.320 -0.002 0.000 0.279 70 K C -0.464 176.169 176.600 0.055 0.000 1.027 70 K CA -0.254 56.058 56.287 0.041 0.000 0.969 70 K CB 0.822 33.330 32.500 0.013 0.000 0.954 70 K HN 0.656 nan 8.250 nan 0.000 0.474 71 A N 3.552 126.398 122.820 0.043 0.000 2.517 71 A HA 0.549 4.868 4.320 -0.002 0.000 0.297 71 A C -1.472 176.129 177.584 0.029 0.000 1.050 71 A CA -0.744 51.316 52.037 0.039 0.000 0.694 71 A CB 0.991 20.015 19.000 0.039 0.000 1.277 71 A HN 0.776 nan 8.150 nan 0.000 0.400 72 I N 2.043 122.630 120.570 0.028 0.000 2.465 72 I HA 0.806 4.975 4.170 -0.002 0.000 0.291 72 I C 0.218 176.354 176.117 0.031 0.000 1.014 72 I CA 0.377 61.694 61.300 0.028 0.000 1.093 72 I CB 1.819 39.835 38.000 0.026 0.000 1.267 72 I HN 1.140 nan 8.210 nan 0.000 0.431 73 G N 3.809 112.631 108.800 0.037 0.000 2.348 73 G HA2 0.199 4.158 3.960 -0.002 0.000 0.296 73 G HA3 0.199 4.158 3.960 -0.002 0.000 0.296 73 G C -1.299 173.634 174.900 0.055 0.000 1.258 73 G CA -0.596 44.529 45.100 0.041 0.000 0.868 73 G HN 0.431 nan 8.290 nan 0.000 0.488 74 T N 0.419 115.008 114.554 0.058 0.000 2.832 74 T HA 0.526 4.875 4.350 -0.002 0.000 0.296 74 T C -0.231 174.516 174.700 0.079 0.000 0.968 74 T CA 0.052 62.199 62.100 0.078 0.000 1.107 74 T CB 1.221 70.131 68.868 0.069 0.000 0.916 74 T HN 0.591 nan 8.240 nan 0.000 0.517 75 V N 5.189 125.170 119.914 0.111 0.000 2.588 75 V HA 0.440 4.559 4.120 -0.002 0.000 0.304 75 V C -0.263 175.921 176.094 0.149 0.000 1.042 75 V CA -0.917 61.440 62.300 0.095 0.000 0.877 75 V CB 1.752 33.608 31.823 0.055 0.000 0.996 75 V HN 0.716 nan 8.190 nan 0.000 0.425 76 L N 4.977 126.262 121.223 0.104 0.000 2.289 76 L HA 0.695 5.034 4.340 -0.002 0.000 0.285 76 L C -0.650 176.269 176.870 0.083 0.000 1.049 76 L CA -0.747 54.158 54.840 0.109 0.000 0.804 76 L CB 1.738 43.838 42.059 0.068 0.000 1.195 76 L HN 0.331 nan 8.230 nan 0.000 0.428 77 V N 2.072 122.044 119.914 0.097 0.000 2.540 77 V HA 0.948 5.067 4.120 -0.002 0.000 0.302 77 V C 0.350 176.439 176.094 -0.007 0.000 1.035 77 V CA -0.218 62.104 62.300 0.036 0.000 0.873 77 V CB 1.398 33.246 31.823 0.043 0.000 0.992 77 V HN 1.029 nan 8.190 nan 0.000 0.428 78 G N 5.039 113.827 108.800 -0.021 0.000 2.325 78 G HA2 0.399 4.358 3.960 -0.002 0.000 0.295 78 G HA3 0.399 4.358 3.960 -0.002 0.000 0.295 78 G C -3.208 171.679 174.900 -0.022 0.000 1.274 78 G CA -0.494 44.588 45.100 -0.030 0.000 0.857 78 G HN 0.407 nan 8.290 nan 0.000 0.499 79 P HA 0.223 nan 4.420 nan 0.000 0.225 79 P C 0.028 177.322 177.300 -0.011 0.000 1.813 79 P CA 0.321 63.413 63.100 -0.014 0.000 1.013 79 P CB 0.144 31.838 31.700 -0.010 0.000 1.961 80 T N 2.531 117.077 114.554 -0.013 0.000 2.909 80 T HA 0.313 4.662 4.350 -0.002 0.000 0.289 80 T C -1.117 173.575 174.700 -0.014 0.000 1.005 80 T CA -2.007 60.085 62.100 -0.014 0.000 1.084 80 T CB 0.704 69.563 68.868 -0.014 0.000 0.975 80 T HN 0.084 nan 8.240 nan 0.000 0.509 81 P HA 0.092 nan 4.420 nan 0.000 0.225 81 P C 0.067 177.360 177.300 -0.012 0.000 1.156 81 P CA 0.555 63.648 63.100 -0.012 0.000 0.787 81 P CB -0.125 31.568 31.700 -0.012 0.000 0.802 82 V N -4.093 115.813 119.914 -0.013 0.000 3.087 82 V HA 0.518 4.637 4.120 -0.002 0.000 0.306 82 V C -0.914 175.172 176.094 -0.013 0.000 1.187 82 V CA -1.410 60.883 62.300 -0.012 0.000 0.999 82 V CB 1.822 33.638 31.823 -0.011 0.000 1.049 82 V HN -0.224 nan 8.190 nan 0.000 0.431 83 N N 2.440 121.132 118.700 -0.013 0.000 2.497 83 N HA 0.547 5.286 4.740 -0.002 0.000 0.268 83 N C -0.797 174.706 175.510 -0.012 0.000 1.171 83 N CA 0.175 53.217 53.050 -0.013 0.000 0.948 83 N CB 1.421 39.900 38.487 -0.013 0.000 1.069 83 N HN 0.747 nan 8.380 nan 0.000 0.460 84 I N 3.165 123.728 120.570 -0.011 0.000 2.418 84 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 84 I C -0.331 175.781 176.117 -0.008 0.000 1.008 84 I CA -0.713 60.580 61.300 -0.012 0.000 1.104 84 I CB 1.618 39.609 38.000 -0.015 0.000 1.264 84 I HN 0.165 nan 8.210 nan 0.000 0.438 85 I N 5.745 126.310 120.570 -0.009 0.000 2.297 85 I HA 0.368 4.538 4.170 -0.002 0.000 0.291 85 I C 0.867 176.979 176.117 -0.008 0.000 1.033 85 I CA 0.060 61.356 61.300 -0.006 0.000 1.253 85 I CB 0.456 38.451 38.000 -0.008 0.000 1.396 85 I HN 0.603 nan 8.210 nan 0.000 0.476 86 G N 5.736 114.534 108.800 -0.004 0.000 2.557 86 G HA2 0.402 4.361 3.960 -0.002 0.000 0.302 86 G HA3 0.402 4.361 3.960 -0.002 0.000 0.302 86 G C 0.847 175.745 174.900 -0.003 0.000 1.311 86 G CA -0.545 44.552 45.100 -0.005 0.000 1.030 86 G HN 0.549 nan 8.290 nan 0.000 0.509 87 R N 0.132 120.631 120.500 -0.003 0.000 2.152 87 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 87 R C 2.364 178.666 176.300 0.003 0.000 1.117 87 R CA 1.341 57.440 56.100 -0.002 0.000 0.981 87 R CB -0.149 30.151 30.300 -0.001 0.000 0.870 87 R HN 0.694 nan 8.270 nan 0.000 0.451 88 N N 1.224 119.928 118.700 0.007 0.000 2.205 88 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 88 N C 1.508 177.026 175.510 0.012 0.000 1.015 88 N CA 1.455 54.513 53.050 0.012 0.000 0.862 88 N CB -0.216 38.282 38.487 0.018 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.281 120.947 121.223 0.009 0.000 2.425 89 L HA 0.227 4.566 4.340 -0.002 0.000 0.215 89 L C 2.418 179.288 176.870 0.000 0.000 1.065 89 L CA -0.027 54.819 54.840 0.009 0.000 0.842 89 L CB -0.115 41.950 42.059 0.011 0.000 1.033 89 L HN -0.025 nan 8.230 nan 0.000 0.474 90 L N 0.199 121.417 121.223 -0.007 0.000 2.079 90 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 90 L C 2.816 179.675 176.870 -0.018 0.000 1.081 90 L CA 1.978 56.806 54.840 -0.019 0.000 0.752 90 L CB -1.028 41.019 42.059 -0.019 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.257 111.293 114.554 -0.007 0.000 2.788 91 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 91 T C 1.743 176.444 174.700 0.000 0.000 1.044 91 T CA 1.143 63.241 62.100 -0.004 0.000 1.139 91 T CB -0.339 68.530 68.868 0.001 0.000 0.867 91 T HN 0.402 nan 8.240 nan 0.000 0.454 92 Q N 0.914 120.718 119.800 0.006 0.000 2.224 92 Q HA 0.113 4.453 4.340 -0.002 0.000 0.203 92 Q C 2.270 178.285 176.000 0.024 0.000 0.970 92 Q CA 1.219 57.032 55.803 0.017 0.000 0.865 92 Q CB -0.415 28.336 28.738 0.023 0.000 0.922 92 Q HN 0.864 nan 8.270 nan 0.000 0.445 93 I N -4.265 116.307 120.570 0.003 0.000 3.875 93 I HA 0.389 4.558 4.170 -0.002 0.000 0.329 93 I C 0.752 176.837 176.117 -0.053 0.000 1.295 93 I CA 0.353 61.644 61.300 -0.014 0.000 1.129 93 I CB 0.082 38.031 38.000 -0.085 0.000 1.008 93 I HN 0.103 nan 8.210 nan 0.000 0.413 94 G N 1.880 110.665 108.800 -0.025 0.000 2.198 94 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.257 94 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.257 94 G C 0.301 175.174 174.900 -0.045 0.000 1.042 94 G CA 0.088 45.174 45.100 -0.023 0.000 0.791 94 G HN 0.950 nan 8.290 nan 0.000 0.502 95 A N 0.026 122.814 122.820 -0.054 0.000 2.354 95 A HA 0.872 5.191 4.320 -0.002 0.000 0.269 95 A C 0.763 178.328 177.584 -0.032 0.000 1.109 95 A CA 0.937 52.941 52.037 -0.054 0.000 0.800 95 A CB 0.666 19.631 19.000 -0.058 0.000 1.045 95 A HN 1.797 nan 8.150 nan 0.000 0.489 96 T N -0.027 114.510 114.554 -0.027 0.000 2.901 96 T HA 0.686 5.035 4.350 -0.002 0.000 0.293 96 T C -0.471 174.226 174.700 -0.005 0.000 1.084 96 T CA -0.716 61.374 62.100 -0.017 0.000 1.008 96 T CB 0.877 69.732 68.868 -0.022 0.000 1.170 96 T HN 0.427 nan 8.240 nan 0.000 0.509 97 L N 1.659 122.890 121.223 0.013 0.000 2.325 97 L HA 0.618 4.957 4.340 -0.002 0.000 0.279 97 L C -0.503 176.396 176.870 0.049 0.000 1.054 97 L CA -0.803 54.069 54.840 0.054 0.000 0.804 97 L CB 1.244 43.372 42.059 0.115 0.000 1.200 97 L HN 0.747 nan 8.230 nan 0.000 0.436 98 N N 2.571 121.323 118.700 0.088 0.000 2.336 98 N HA 0.718 5.457 4.740 -0.002 0.000 0.290 98 N C -1.287 174.317 175.510 0.156 0.000 1.058 98 N CA -0.481 52.582 53.050 0.023 0.000 0.865 98 N CB 2.022 40.506 38.487 -0.005 0.000 1.581 98 N HN 0.405 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574