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 1ody_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.778 120.594 119.800 0.027 0.000 2.271 2 Q HA 0.599 4.939 4.340 -0.000 0.000 0.258 2 Q C -1.196 174.824 176.000 0.033 0.000 0.936 2 Q CA -0.619 55.201 55.803 0.028 0.000 0.909 2 Q CB 1.441 30.200 28.738 0.035 0.000 1.253 2 Q HN 0.306 nan 8.270 nan 0.000 0.440 3 V N 3.013 122.945 119.914 0.030 0.000 2.483 3 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 3 V C 0.162 176.279 176.094 0.040 0.000 1.027 3 V CA -0.873 61.447 62.300 0.033 0.000 0.855 3 V CB 1.139 32.971 31.823 0.014 0.000 0.995 3 V HN 0.959 nan 8.190 nan 0.000 0.424 4 T N 1.831 116.431 114.554 0.076 0.000 2.881 4 T HA 0.685 5.034 4.350 -0.000 0.000 0.278 4 T C 0.290 175.006 174.700 0.027 0.000 0.982 4 T CA -0.610 61.544 62.100 0.089 0.000 0.989 4 T CB 1.408 70.424 68.868 0.247 0.000 1.058 4 T HN 0.406 nan 8.240 nan 0.000 0.529 5 L N -0.053 121.081 121.223 -0.148 0.000 2.965 5 L HA 0.334 4.674 4.340 -0.000 0.000 0.254 5 L C 0.967 177.669 176.870 -0.280 0.000 1.220 5 L CA -0.586 54.130 54.840 -0.207 0.000 1.023 5 L CB -0.266 41.652 42.059 -0.236 0.000 1.355 5 L HN 0.757 nan 8.230 nan 0.000 0.545 6 W N 0.117 121.414 121.300 -0.006 0.000 2.421 6 W HA -0.050 4.609 4.660 -0.001 0.000 0.270 6 W C 1.206 177.720 176.519 -0.008 0.000 1.233 6 W CA 0.265 57.606 57.345 -0.007 0.000 1.226 6 W CB 0.121 29.578 29.460 -0.004 0.000 1.121 6 W HN 0.156 nan 8.180 nan 0.000 0.579 7 Q N -0.217 119.682 119.800 0.166 0.000 2.433 7 Q HA 0.344 4.684 4.340 -0.000 0.000 0.279 7 Q C -0.125 175.895 176.000 0.033 0.000 1.105 7 Q CA -1.152 54.706 55.803 0.090 0.000 0.815 7 Q CB 1.224 30.017 28.738 0.092 0.000 1.403 7 Q HN 0.018 nan 8.270 nan 0.000 0.435 8 R N 2.035 122.544 120.500 0.015 0.000 2.583 8 R HA 0.060 4.399 4.340 -0.000 0.000 0.274 8 R C -1.803 174.496 176.300 -0.002 0.000 0.998 8 R CA -0.760 55.337 56.100 -0.005 0.000 1.081 8 R CB -0.184 30.113 30.300 -0.005 0.000 0.940 8 R HN 0.262 nan 8.270 nan 0.000 0.413 9 P HA 0.094 nan 4.420 nan 0.000 0.256 9 P C -0.772 176.521 177.300 -0.012 0.000 1.689 9 P CA 0.189 63.283 63.100 -0.009 0.000 1.124 9 P CB 0.230 31.919 31.700 -0.018 0.000 1.766 10 L N 3.070 124.290 121.223 -0.005 0.000 2.307 10 L HA 0.592 4.932 4.340 -0.000 0.000 0.282 10 L C 0.470 177.336 176.870 -0.006 0.000 1.051 10 L CA -0.915 53.921 54.840 -0.007 0.000 0.804 10 L CB 1.914 43.972 42.059 -0.002 0.000 1.197 10 L HN 0.077 nan 8.230 nan 0.000 0.431 11 V N 1.308 121.216 119.914 -0.010 0.000 3.078 11 V HA 0.416 4.536 4.120 -0.000 0.000 0.311 11 V C -0.264 175.827 176.094 -0.006 0.000 1.138 11 V CA -0.371 61.923 62.300 -0.009 0.000 1.007 11 V CB 2.971 34.781 31.823 -0.022 0.000 1.045 11 V HN 0.777 nan 8.190 nan 0.000 0.432 12 T N 5.376 119.930 114.554 -0.000 0.000 2.743 12 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 12 T C -0.271 174.430 174.700 0.003 0.000 0.945 12 T CA 0.096 62.196 62.100 0.002 0.000 1.030 12 T CB 0.191 69.063 68.868 0.007 0.000 0.912 12 T HN 0.598 nan 8.240 nan 0.000 0.483 13 I N 0.453 121.021 120.570 -0.002 0.000 2.603 13 I HA 0.699 4.868 4.170 -0.000 0.000 0.300 13 I C -0.483 175.633 176.117 -0.002 0.000 1.017 13 I CA -1.037 60.263 61.300 -0.001 0.000 1.098 13 I CB 1.831 39.826 38.000 -0.008 0.000 1.279 13 I HN 0.313 nan 8.210 nan 0.000 0.437 14 K N 6.434 126.835 120.400 0.002 0.000 2.274 14 K HA 0.721 5.041 4.320 -0.000 0.000 0.262 14 K C -1.704 174.891 176.600 -0.008 0.000 0.961 14 K CA -0.648 55.637 56.287 -0.003 0.000 0.833 14 K CB 1.512 34.014 32.500 0.003 0.000 1.102 14 K HN 0.754 nan 8.250 nan 0.000 0.436 15 I N 1.361 121.920 120.570 -0.019 0.000 2.644 15 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 15 I C 0.420 176.514 176.117 -0.038 0.000 1.180 15 I CA -0.705 60.578 61.300 -0.029 0.000 1.040 15 I CB 2.110 40.082 38.000 -0.045 0.000 1.255 15 I HN 0.758 nan 8.210 nan 0.000 0.422 16 G N 3.683 112.461 108.800 -0.038 0.000 2.323 16 G HA2 0.100 4.060 3.960 -0.000 0.000 0.292 16 G HA3 0.100 4.060 3.960 -0.000 0.000 0.292 16 G C 1.084 175.968 174.900 -0.028 0.000 1.040 16 G CA 0.671 45.747 45.100 -0.040 0.000 0.942 16 G HN 2.075 nan 8.290 nan 0.000 0.506 17 G N -2.001 106.788 108.800 -0.018 0.000 2.189 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 17 G C 0.318 175.210 174.900 -0.013 0.000 0.975 17 G CA 1.403 46.495 45.100 -0.012 0.000 0.644 17 G HN 1.226 nan 8.290 nan 0.000 0.537 18 Q N -0.813 118.975 119.800 -0.019 0.000 2.301 18 Q HA 0.734 5.073 4.340 -0.000 0.000 0.267 18 Q C -0.709 175.282 176.000 -0.016 0.000 1.035 18 Q CA -1.132 54.660 55.803 -0.018 0.000 0.856 18 Q CB 1.842 30.566 28.738 -0.024 0.000 1.337 18 Q HN 0.102 nan 8.270 nan 0.000 0.450 19 L N 2.060 123.276 121.223 -0.012 0.000 2.282 19 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 19 L C -0.234 176.629 176.870 -0.011 0.000 1.033 19 L CA 0.122 54.957 54.840 -0.009 0.000 0.807 19 L CB 0.880 42.936 42.059 -0.005 0.000 1.209 19 L HN 0.524 nan 8.230 nan 0.000 0.423 20 K N 1.600 121.993 120.400 -0.012 0.000 2.466 20 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 20 K C -1.011 175.583 176.600 -0.010 0.000 1.011 20 K CA -0.891 55.388 56.287 -0.013 0.000 0.871 20 K CB 2.712 35.200 32.500 -0.019 0.000 1.404 20 K HN 0.452 nan 8.250 nan 0.000 0.450 21 E N 0.371 120.564 120.200 -0.011 0.000 2.195 21 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 21 E C -1.587 175.005 176.600 -0.013 0.000 0.923 21 E CA -0.680 55.715 56.400 -0.009 0.000 0.790 21 E CB 1.914 31.609 29.700 -0.007 0.000 1.155 21 E HN 0.595 nan 8.360 nan 0.000 0.402 22 A N 3.707 126.519 122.820 -0.014 0.000 2.539 22 A HA 0.459 4.779 4.320 -0.000 0.000 0.296 22 A C -1.501 176.072 177.584 -0.018 0.000 1.073 22 A CA -0.674 51.353 52.037 -0.017 0.000 0.700 22 A CB 1.176 20.165 19.000 -0.018 0.000 1.296 22 A HN 0.616 nan 8.150 nan 0.000 0.405 23 L N 2.134 123.345 121.223 -0.020 0.000 2.265 23 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 23 L C -0.966 175.889 176.870 -0.025 0.000 1.058 23 L CA -0.881 53.946 54.840 -0.021 0.000 0.809 23 L CB 0.898 42.943 42.059 -0.023 0.000 1.179 23 L HN 0.669 nan 8.230 nan 0.000 0.429 24 L N 5.003 126.209 121.223 -0.027 0.000 2.456 24 L HA 0.129 4.469 4.340 -0.000 0.000 0.277 24 L C 0.022 176.874 176.870 -0.030 0.000 1.124 24 L CA 0.606 55.428 54.840 -0.030 0.000 0.880 24 L CB 0.032 42.072 42.059 -0.032 0.000 1.192 24 L HN 0.427 nan 8.230 nan 0.000 0.463 25 D N 1.401 121.783 120.400 -0.029 0.000 2.446 25 D HA 0.154 4.794 4.640 -0.000 0.000 0.251 25 D C 1.183 177.466 176.300 -0.029 0.000 1.137 25 D CA -0.117 53.864 54.000 -0.031 0.000 0.890 25 D CB 1.145 41.927 40.800 -0.031 0.000 1.071 25 D HN 0.633 nan 8.370 nan 0.000 0.528 26 T N -0.229 114.308 114.554 -0.029 0.000 3.007 26 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 26 T C 1.622 176.306 174.700 -0.026 0.000 1.107 26 T CA 0.675 62.760 62.100 -0.024 0.000 1.118 26 T CB 0.067 68.921 68.868 -0.023 0.000 0.889 26 T HN 0.312 nan 8.240 nan 0.000 0.506 27 G N 0.468 109.248 108.800 -0.034 0.000 3.233 27 G HA2 0.540 4.500 3.960 -0.000 0.000 0.227 27 G HA3 0.540 4.500 3.960 -0.000 0.000 0.227 27 G C 0.293 175.170 174.900 -0.037 0.000 1.175 27 G CA -0.033 45.045 45.100 -0.037 0.000 0.781 27 G HN 0.796 nan 8.290 nan 0.000 0.542 28 A N 0.280 123.081 122.820 -0.032 0.000 2.287 28 A HA 0.548 4.867 4.320 -0.000 0.000 0.317 28 A C 0.537 178.108 177.584 -0.021 0.000 1.220 28 A CA -0.554 51.464 52.037 -0.031 0.000 0.835 28 A CB 0.961 19.943 19.000 -0.029 0.000 1.180 28 A HN 0.074 nan 8.150 nan 0.000 0.500 29 D N 0.979 121.368 120.400 -0.018 0.000 2.234 29 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 29 D C -0.148 176.152 176.300 -0.001 0.000 0.962 29 D CA 1.239 55.235 54.000 -0.007 0.000 0.855 29 D CB 0.442 41.241 40.800 -0.002 0.000 0.951 29 D HN 0.610 nan 8.370 nan 0.000 0.500 30 D N -0.153 120.246 120.400 -0.002 0.000 2.450 30 D HA 0.233 4.872 4.640 -0.000 0.000 0.238 30 D C -0.319 175.982 176.300 0.001 0.000 1.020 30 D CA -0.334 53.669 54.000 0.006 0.000 1.010 30 D CB 1.762 42.570 40.800 0.014 0.000 1.342 30 D HN -0.290 nan 8.370 nan 0.000 0.530 31 T N 0.566 115.125 114.554 0.009 0.000 2.771 31 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 31 T C -0.341 174.363 174.700 0.007 0.000 0.954 31 T CA -0.443 61.660 62.100 0.004 0.000 1.045 31 T CB 0.871 69.744 68.868 0.009 0.000 0.917 31 T HN 0.180 nan 8.240 nan 0.000 0.484 32 V N 6.217 126.130 119.914 -0.003 0.000 2.638 32 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 32 V C -1.461 174.626 176.094 -0.012 0.000 1.052 32 V CA -0.820 61.478 62.300 -0.003 0.000 0.885 32 V CB 1.316 33.135 31.823 -0.007 0.000 0.999 32 V HN 0.796 nan 8.190 nan 0.000 0.424 33 L N 5.490 126.705 121.223 -0.014 0.000 2.333 33 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 33 L C 0.505 177.358 176.870 -0.029 0.000 1.010 33 L CA -0.831 53.994 54.840 -0.024 0.000 0.818 33 L CB 2.037 44.076 42.059 -0.033 0.000 1.306 33 L HN 0.887 nan 8.230 nan 0.000 0.430 34 E N 0.746 120.928 120.200 -0.030 0.000 2.492 34 E HA -0.089 4.261 4.350 -0.000 0.000 0.266 34 E C -0.567 176.010 176.600 -0.038 0.000 1.187 34 E CA -0.434 55.947 56.400 -0.031 0.000 1.036 34 E CB 0.463 30.147 29.700 -0.027 0.000 0.994 34 E HN 0.416 nan 8.360 nan 0.000 0.468 35 E N 0.568 120.745 120.200 -0.038 0.000 2.415 35 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 35 E C -0.334 176.239 176.600 -0.045 0.000 0.995 35 E CA 0.571 56.944 56.400 -0.045 0.000 0.915 35 E CB 0.374 30.048 29.700 -0.042 0.000 0.951 35 E HN 0.460 nan 8.360 nan 0.000 0.449 36 M N 0.443 120.009 119.600 -0.056 0.000 2.603 36 M HA 0.366 4.846 4.480 -0.000 0.000 0.275 36 M C -0.686 175.571 176.300 -0.071 0.000 1.226 36 M CA -0.904 54.361 55.300 -0.059 0.000 0.870 36 M CB 1.764 34.321 32.600 -0.071 0.000 1.716 36 M HN 0.113 nan 8.290 nan 0.000 0.482 37 S N 1.651 117.318 115.700 -0.055 0.000 2.519 37 S HA 0.475 4.945 4.470 -0.000 0.000 0.320 37 S C -0.986 173.565 174.600 -0.082 0.000 1.179 37 S CA -0.242 57.932 58.200 -0.044 0.000 1.173 37 S CB -0.827 62.358 63.200 -0.025 0.000 1.224 37 S HN 0.430 nan 8.310 nan 0.000 0.542 38 L N 7.510 128.664 121.223 -0.114 0.000 2.408 38 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 38 L C -2.136 174.697 176.870 -0.062 0.000 0.986 38 L CA -1.575 53.138 54.840 -0.212 0.000 0.820 38 L CB 2.149 43.867 42.059 -0.570 0.000 1.303 38 L HN 0.394 nan 8.230 nan 0.000 0.411 39 P HA 0.772 nan 4.420 nan 0.000 0.292 39 P C -0.363 177.062 177.300 0.208 0.000 1.283 39 P CA -0.176 62.986 63.100 0.103 0.000 0.835 39 P CB 1.956 33.688 31.700 0.052 0.000 1.017 40 G N 0.717 109.666 108.800 0.249 0.000 2.343 40 G HA2 0.350 4.310 3.960 -0.000 0.000 0.562 40 G HA3 0.350 4.310 3.960 -0.000 0.000 0.562 40 G C -1.428 173.611 174.900 0.232 0.000 1.269 40 G CA -0.350 44.895 45.100 0.243 0.000 1.011 40 G HN 0.630 nan 8.290 nan 0.000 0.498 41 A N 0.416 123.299 122.820 0.105 0.000 2.260 41 A HA 0.735 5.055 4.320 -0.000 0.000 0.308 41 A C 0.101 177.612 177.584 -0.122 0.000 1.254 41 A CA 0.228 52.216 52.037 -0.082 0.000 0.874 41 A CB 0.021 18.965 19.000 -0.093 0.000 1.153 41 A HN 1.742 nan 8.150 nan 0.000 0.527 42 W N 2.062 123.156 121.300 -0.343 0.000 2.762 42 W HA 0.795 5.455 4.660 0.000 0.000 0.355 42 W C -1.098 175.235 176.519 -0.310 0.000 1.124 42 W CA -1.063 55.922 57.345 -0.601 0.000 1.141 42 W CB 1.058 29.844 29.460 -1.123 0.000 1.432 42 W HN 0.674 nan 8.180 nan 0.000 0.586 43 K N 0.550 121.141 120.400 0.318 0.000 2.502 43 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 43 K C -3.018 173.808 176.600 0.377 0.000 0.938 43 K CA -2.028 54.427 56.287 0.281 0.000 0.819 43 K CB 2.090 34.617 32.500 0.046 0.000 1.333 43 K HN -0.051 nan 8.250 nan 0.000 0.434 44 P HA 0.100 nan 4.420 nan 0.000 0.269 44 P C -1.068 176.302 177.300 0.118 0.000 1.215 44 P CA -0.259 62.975 63.100 0.224 0.000 0.780 44 P CB 0.584 32.408 31.700 0.207 0.000 0.898 45 K N 1.132 121.581 120.400 0.083 0.000 2.642 45 K HA 0.542 4.861 4.320 -0.000 0.000 0.290 45 K C -1.628 175.014 176.600 0.070 0.000 1.006 45 K CA -0.663 55.666 56.287 0.070 0.000 0.869 45 K CB 1.388 33.928 32.500 0.067 0.000 1.499 45 K HN 0.379 nan 8.250 nan 0.000 0.403 46 M N 3.341 123.001 119.600 0.100 0.000 2.324 46 M HA 0.375 4.854 4.480 -0.000 0.000 0.288 46 M C -1.133 175.324 176.300 0.261 0.000 1.097 46 M CA -0.822 54.577 55.300 0.164 0.000 0.928 46 M CB 1.363 34.041 32.600 0.128 0.000 1.648 46 M HN 0.503 nan 8.290 nan 0.000 0.460 47 I N 0.327 121.030 120.570 0.222 0.000 2.689 47 I HA 0.900 5.070 4.170 -0.000 0.000 0.299 47 I C 0.409 176.405 176.117 -0.202 0.000 1.059 47 I CA -0.705 60.653 61.300 0.097 0.000 1.055 47 I CB 1.635 39.641 38.000 0.009 0.000 1.243 47 I HN 0.665 nan 8.210 nan 0.000 0.425 48 G N 1.403 109.774 108.800 -0.715 0.000 2.425 48 G HA2 0.722 4.682 3.960 -0.000 0.000 0.302 48 G HA3 0.722 4.682 3.960 -0.000 0.000 0.302 48 G C -0.343 174.258 174.900 -0.498 0.000 1.159 48 G CA -0.287 44.092 45.100 -1.202 0.000 0.865 48 G HN 1.031 nan 8.290 nan 0.000 0.515 49 G N -0.523 108.051 108.800 -0.377 0.000 3.222 49 G HA2 0.440 4.399 3.960 -0.000 0.000 0.263 49 G HA3 0.440 4.399 3.960 -0.000 0.000 0.263 49 G C 0.330 175.136 174.900 -0.158 0.000 1.312 49 G CA -0.448 44.529 45.100 -0.205 0.000 0.934 49 G HN 0.465 nan 8.290 nan 0.000 0.577 50 I N 0.328 120.838 120.570 -0.100 0.000 2.339 50 I HA 0.180 4.350 4.170 -0.000 0.000 0.245 50 I C 2.621 178.704 176.117 -0.056 0.000 1.096 50 I CA 1.640 62.897 61.300 -0.072 0.000 1.408 50 I CB -0.041 37.927 38.000 -0.054 0.000 1.092 50 I HN 0.499 nan 8.210 nan 0.000 0.423 51 G N -0.370 108.401 108.800 -0.049 0.000 2.848 51 G HA2 0.439 4.399 3.960 -0.000 0.000 0.208 51 G HA3 0.439 4.399 3.960 -0.000 0.000 0.208 51 G C 0.666 175.556 174.900 -0.016 0.000 1.152 51 G CA 0.563 45.647 45.100 -0.028 0.000 0.789 51 G HN 0.750 nan 8.290 nan 0.000 0.531 52 G N -1.268 107.514 108.800 -0.030 0.000 2.315 52 G HA2 0.177 4.136 3.960 -0.000 0.000 0.296 52 G HA3 0.177 4.136 3.960 -0.000 0.000 0.296 52 G C -1.217 173.675 174.900 -0.013 0.000 1.289 52 G CA -1.177 43.933 45.100 0.017 0.000 0.996 52 G HN 0.091 nan 8.290 nan 0.000 0.487 53 F N 0.694 120.641 119.950 -0.006 0.000 2.399 53 F HA 0.772 5.298 4.527 -0.001 0.000 0.334 53 F C 1.058 176.853 175.800 -0.008 0.000 1.097 53 F CA -0.235 57.762 58.000 -0.006 0.000 1.076 53 F CB 1.654 40.652 39.000 -0.003 0.000 1.162 53 F HN 0.581 nan 8.300 nan 0.000 0.495 54 I N 0.224 120.886 120.570 0.152 0.000 2.785 54 I HA 0.524 4.694 4.170 -0.000 0.000 0.302 54 I C -1.244 174.927 176.117 0.091 0.000 1.069 54 I CA -1.193 60.160 61.300 0.087 0.000 1.045 54 I CB 2.014 40.031 38.000 0.028 0.000 1.236 54 I HN 0.298 nan 8.210 nan 0.000 0.429 55 K N 4.731 125.160 120.400 0.049 0.000 2.276 55 K HA 0.561 4.880 4.320 -0.000 0.000 0.285 55 K C -0.431 176.161 176.600 -0.013 0.000 1.062 55 K CA -0.494 55.808 56.287 0.025 0.000 0.918 55 K CB 1.732 34.236 32.500 0.006 0.000 1.055 55 K HN 0.686 nan 8.250 nan 0.000 0.477 56 V N -0.182 119.723 119.914 -0.014 0.000 3.130 56 V HA 0.568 4.688 4.120 -0.000 0.000 0.310 56 V C -0.689 175.345 176.094 -0.101 0.000 1.158 56 V CA -1.450 60.815 62.300 -0.058 0.000 1.029 56 V CB 2.071 33.885 31.823 -0.015 0.000 1.057 56 V HN 0.684 nan 8.190 nan 0.000 0.436 57 R N 1.698 122.082 120.500 -0.193 0.000 2.255 57 R HA 0.487 4.827 4.340 -0.000 0.000 0.326 57 R C -0.569 175.687 176.300 -0.072 0.000 0.986 57 R CA -0.406 55.521 56.100 -0.288 0.000 0.847 57 R CB 1.730 31.514 30.300 -0.859 0.000 1.111 57 R HN 0.900 nan 8.270 nan 0.000 0.452 58 Q N 3.224 123.033 119.800 0.015 0.000 2.274 58 Q HA 0.201 4.541 4.340 -0.000 0.000 0.256 58 Q C -1.442 174.552 176.000 -0.009 0.000 0.927 58 Q CA -0.338 55.501 55.803 0.060 0.000 0.939 58 Q CB 0.737 29.517 28.738 0.070 0.000 1.201 58 Q HN 0.494 nan 8.270 nan 0.000 0.426 59 Y N 2.434 122.803 120.300 0.114 0.000 2.364 59 Y HA 0.344 4.894 4.550 -0.001 0.000 0.340 59 Y C -0.764 175.179 175.900 0.072 0.000 0.975 59 Y CA -0.806 57.362 58.100 0.112 0.000 1.089 59 Y CB 1.899 40.415 38.460 0.094 0.000 1.192 59 Y HN 0.684 nan 8.280 nan 0.000 0.454 60 D N 1.349 121.871 120.400 0.203 0.000 2.326 60 D HA 0.303 4.943 4.640 -0.000 0.000 0.248 60 D C -0.597 175.772 176.300 0.114 0.000 1.001 60 D CA -0.495 53.581 54.000 0.127 0.000 0.961 60 D CB 0.806 41.655 40.800 0.083 0.000 1.183 60 D HN 0.313 nan 8.370 nan 0.000 0.502 61 Q N 0.240 120.087 119.800 0.079 0.000 2.453 61 Q HA -0.158 4.182 4.340 -0.000 0.000 0.294 61 Q C -0.923 175.114 176.000 0.062 0.000 1.295 61 Q CA 0.626 56.466 55.803 0.062 0.000 0.853 61 Q CB -0.811 27.960 28.738 0.056 0.000 1.193 61 Q HN 0.442 nan 8.270 nan 0.000 0.461 62 I N 1.212 121.819 120.570 0.062 0.000 2.315 62 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 62 I C 0.769 176.900 176.117 0.023 0.000 1.006 62 I CA -0.885 60.438 61.300 0.039 0.000 1.265 62 I CB 0.884 38.901 38.000 0.028 0.000 1.387 62 I HN 0.159 nan 8.210 nan 0.000 0.475 63 L N 8.700 129.932 121.223 0.015 0.000 2.367 63 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 63 L C -0.510 176.363 176.870 0.006 0.000 1.129 63 L CA 0.651 55.499 54.840 0.014 0.000 0.839 63 L CB 0.267 42.333 42.059 0.012 0.000 1.133 63 L HN 0.395 nan 8.230 nan 0.000 0.453 64 I N 4.410 124.988 120.570 0.012 0.000 2.582 64 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 64 I C -0.697 175.433 176.117 0.022 0.000 1.066 64 I CA -0.655 60.650 61.300 0.009 0.000 1.053 64 I CB 2.147 40.150 38.000 0.005 0.000 1.241 64 I HN 0.594 nan 8.210 nan 0.000 0.421 65 E N 6.774 126.987 120.200 0.022 0.000 2.081 65 E HA 0.478 4.828 4.350 -0.000 0.000 0.276 65 E C -0.974 175.649 176.600 0.038 0.000 0.950 65 E CA -0.390 56.035 56.400 0.041 0.000 0.776 65 E CB 1.953 31.675 29.700 0.038 0.000 1.094 65 E HN 0.387 nan 8.360 nan 0.000 0.402 66 I N 2.407 123.006 120.570 0.048 0.000 2.354 66 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 66 I C 0.034 176.159 176.117 0.013 0.000 1.007 66 I CA -0.626 60.679 61.300 0.007 0.000 1.167 66 I CB 1.345 39.324 38.000 -0.034 0.000 1.320 66 I HN 0.718 nan 8.210 nan 0.000 0.458 67 C N 6.320 125.635 119.300 0.025 0.000 4.067 67 C HA -0.142 4.318 4.460 -0.000 0.000 0.305 67 C C 1.478 176.584 174.990 0.193 0.000 1.305 67 C CA 0.168 59.219 59.018 0.056 0.000 2.111 67 C CB -2.342 25.393 27.740 -0.008 0.000 1.339 67 C HN 1.303 nan 8.230 nan 0.000 0.668 68 G N 2.698 111.574 108.800 0.127 0.000 2.385 68 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.284 68 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.284 68 G C -0.338 174.663 174.900 0.168 0.000 0.899 68 G CA 1.258 46.426 45.100 0.114 0.000 1.204 68 G HN 1.222 nan 8.290 nan 0.000 0.486 69 H N -1.135 117.936 119.070 0.002 0.000 2.771 69 H HA 0.578 5.133 4.556 -0.000 0.000 0.361 69 H C 0.027 175.356 175.328 0.002 0.000 1.108 69 H CA -0.894 55.155 56.048 0.003 0.000 1.201 69 H CB 1.518 31.282 29.762 0.003 0.000 1.681 69 H HN 0.190 nan 8.280 nan 0.000 0.534 70 K N 1.256 121.723 120.400 0.112 0.000 2.174 70 K HA 0.807 5.127 4.320 -0.000 0.000 0.275 70 K C -0.785 175.855 176.600 0.066 0.000 1.015 70 K CA -0.392 55.936 56.287 0.069 0.000 0.933 70 K CB 1.306 33.827 32.500 0.035 0.000 1.025 70 K HN 0.688 nan 8.250 nan 0.000 0.463 71 A N 3.004 125.852 122.820 0.047 0.000 2.549 71 A HA 0.657 4.976 4.320 -0.000 0.000 0.297 71 A C -1.342 176.260 177.584 0.029 0.000 1.061 71 A CA -0.690 51.370 52.037 0.038 0.000 0.690 71 A CB 0.966 19.985 19.000 0.033 0.000 1.287 71 A HN 0.634 nan 8.150 nan 0.000 0.402 72 I N 1.611 122.198 120.570 0.028 0.000 2.418 72 I HA 0.662 4.832 4.170 -0.000 0.000 0.287 72 I C 0.548 176.683 176.117 0.030 0.000 1.008 72 I CA -0.052 61.265 61.300 0.028 0.000 1.104 72 I CB 2.024 40.041 38.000 0.027 0.000 1.264 72 I HN 0.973 nan 8.210 nan 0.000 0.438 73 G N 3.508 112.329 108.800 0.035 0.000 2.561 73 G HA2 0.318 4.277 3.960 -0.000 0.000 0.310 73 G HA3 0.318 4.277 3.960 -0.000 0.000 0.310 73 G C -1.301 173.631 174.900 0.054 0.000 1.292 73 G CA -0.405 44.719 45.100 0.040 0.000 0.811 73 G HN 0.304 nan 8.290 nan 0.000 0.482 74 T N 0.327 114.916 114.554 0.057 0.000 2.832 74 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 74 T C -0.302 174.442 174.700 0.073 0.000 0.968 74 T CA -0.021 62.126 62.100 0.078 0.000 1.107 74 T CB 1.352 70.260 68.868 0.067 0.000 0.916 74 T HN 0.463 nan 8.240 nan 0.000 0.517 75 V N 4.810 124.785 119.914 0.102 0.000 2.735 75 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 75 V C -0.498 175.682 176.094 0.144 0.000 1.061 75 V CA -0.892 61.461 62.300 0.088 0.000 0.913 75 V CB 1.945 33.798 31.823 0.050 0.000 1.005 75 V HN 0.704 nan 8.190 nan 0.000 0.428 76 L N 4.668 125.949 121.223 0.098 0.000 2.341 76 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 76 L C -0.865 176.043 176.870 0.063 0.000 1.005 76 L CA -0.842 54.053 54.840 0.092 0.000 0.818 76 L CB 2.021 44.109 42.059 0.048 0.000 1.259 76 L HN 0.302 nan 8.230 nan 0.000 0.418 77 V N 1.934 121.886 119.914 0.063 0.000 2.495 77 V HA 0.938 5.058 4.120 -0.000 0.000 0.298 77 V C 0.306 176.376 176.094 -0.041 0.000 1.031 77 V CA -0.142 62.165 62.300 0.012 0.000 0.871 77 V CB 1.575 33.428 31.823 0.050 0.000 0.988 77 V HN 1.008 nan 8.190 nan 0.000 0.432 78 G N 5.000 113.775 108.800 -0.043 0.000 2.490 78 G HA2 0.460 4.420 3.960 -0.000 0.000 0.308 78 G HA3 0.460 4.420 3.960 -0.000 0.000 0.308 78 G C -3.019 171.858 174.900 -0.039 0.000 1.286 78 G CA -0.388 44.681 45.100 -0.051 0.000 0.825 78 G HN 0.389 nan 8.290 nan 0.000 0.479 79 P HA 0.193 nan 4.420 nan 0.000 0.228 79 P C 0.463 177.750 177.300 -0.022 0.000 1.764 79 P CA 0.143 63.228 63.100 -0.025 0.000 0.929 79 P CB -0.055 31.632 31.700 -0.021 0.000 1.675 80 T N 1.199 115.739 114.554 -0.024 0.000 2.898 80 T HA 0.198 4.548 4.350 -0.000 0.000 0.301 80 T C -1.293 173.394 174.700 -0.022 0.000 1.049 80 T CA -1.128 60.957 62.100 -0.024 0.000 1.095 80 T CB 0.396 69.249 68.868 -0.025 0.000 0.976 80 T HN -0.018 nan 8.240 nan 0.000 0.539 81 P HA 0.161 nan 4.420 nan 0.000 0.224 81 P C -0.577 176.711 177.300 -0.019 0.000 1.157 81 P CA 0.305 63.394 63.100 -0.019 0.000 0.799 81 P CB 0.127 31.816 31.700 -0.019 0.000 0.809 82 V N -2.093 117.809 119.914 -0.021 0.000 3.007 82 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 82 V C -0.415 175.666 176.094 -0.022 0.000 1.120 82 V CA -1.333 60.955 62.300 -0.020 0.000 0.980 82 V CB 1.753 33.564 31.823 -0.021 0.000 1.033 82 V HN -0.229 nan 8.190 nan 0.000 0.429 83 N N 2.245 120.933 118.700 -0.021 0.000 2.452 83 N HA 0.457 5.197 4.740 -0.000 0.000 0.266 83 N C -0.836 174.661 175.510 -0.021 0.000 1.175 83 N CA 0.275 53.312 53.050 -0.021 0.000 0.945 83 N CB 0.791 39.266 38.487 -0.020 0.000 1.063 83 N HN 0.666 nan 8.380 nan 0.000 0.472 84 I N 3.596 124.154 120.570 -0.021 0.000 2.406 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 84 I C -0.352 175.754 176.117 -0.019 0.000 0.999 84 I CA -0.824 60.463 61.300 -0.022 0.000 1.124 84 I CB 1.585 39.571 38.000 -0.024 0.000 1.289 84 I HN 0.151 nan 8.210 nan 0.000 0.441 85 I N 5.854 126.411 120.570 -0.021 0.000 2.301 85 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 85 I C 0.856 176.962 176.117 -0.019 0.000 1.046 85 I CA -0.094 61.194 61.300 -0.019 0.000 1.282 85 I CB 0.354 38.340 38.000 -0.024 0.000 1.409 85 I HN 0.558 nan 8.210 nan 0.000 0.484 86 G N 5.510 114.302 108.800 -0.014 0.000 2.511 86 G HA2 0.397 4.357 3.960 -0.000 0.000 0.316 86 G HA3 0.397 4.357 3.960 -0.000 0.000 0.316 86 G C 0.864 175.759 174.900 -0.009 0.000 1.210 86 G CA -0.589 44.504 45.100 -0.013 0.000 0.969 86 G HN 0.556 nan 8.290 nan 0.000 0.492 87 R N 0.067 120.562 120.500 -0.008 0.000 2.170 87 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 87 R C 2.395 178.695 176.300 0.001 0.000 1.145 87 R CA 1.553 57.651 56.100 -0.004 0.000 0.984 87 R CB -0.106 30.192 30.300 -0.003 0.000 0.869 87 R HN 0.727 nan 8.270 nan 0.000 0.455 88 N N 0.916 119.619 118.700 0.004 0.000 2.289 88 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 88 N C 1.462 176.978 175.510 0.010 0.000 1.016 88 N CA 1.372 54.428 53.050 0.010 0.000 0.872 88 N CB -0.143 38.353 38.487 0.016 0.000 0.973 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.214 121.012 121.223 0.005 0.000 2.609 89 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 89 L C 2.238 179.104 176.870 -0.006 0.000 1.087 89 L CA -0.064 54.778 54.840 0.003 0.000 0.874 89 L CB 0.043 42.103 42.059 0.001 0.000 1.114 89 L HN -0.011 nan 8.230 nan 0.000 0.488 90 L N -0.013 121.204 121.223 -0.011 0.000 2.141 90 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 90 L C 2.744 179.607 176.870 -0.012 0.000 1.094 90 L CA 1.776 56.604 54.840 -0.020 0.000 0.763 90 L CB -0.888 41.160 42.059 -0.019 0.000 0.908 90 L HN 0.401 nan 8.230 nan 0.000 0.437 91 T N -3.197 111.355 114.554 -0.002 0.000 2.821 91 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 91 T C 1.800 176.506 174.700 0.010 0.000 1.046 91 T CA 0.956 63.059 62.100 0.004 0.000 1.139 91 T CB -0.287 68.585 68.868 0.008 0.000 0.871 91 T HN 0.329 nan 8.240 nan 0.000 0.454 92 Q N 0.884 120.691 119.800 0.011 0.000 2.170 92 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 92 Q C 2.287 178.305 176.000 0.030 0.000 0.976 92 Q CA 1.282 57.098 55.803 0.021 0.000 0.858 92 Q CB -0.396 28.356 28.738 0.023 0.000 0.907 92 Q HN 0.828 nan 8.270 nan 0.000 0.433 93 I N -3.299 117.279 120.570 0.013 0.000 3.749 93 I HA 0.287 4.456 4.170 -0.000 0.000 0.314 93 I C 0.643 176.768 176.117 0.013 0.000 1.267 93 I CA 0.534 61.843 61.300 0.015 0.000 1.169 93 I CB -0.526 37.418 38.000 -0.094 0.000 1.009 93 I HN 0.162 nan 8.210 nan 0.000 0.444 94 G N 1.885 110.695 108.800 0.017 0.000 2.273 94 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 94 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 94 G C 0.179 175.081 174.900 0.003 0.000 1.047 94 G CA 0.219 45.330 45.100 0.018 0.000 0.869 94 G HN 0.673 nan 8.290 nan 0.000 0.502 95 C N 1.791 121.084 119.300 -0.013 0.000 2.435 95 C HA 0.854 5.313 4.460 -0.000 0.000 0.375 95 C C 1.116 176.103 174.990 -0.005 0.000 1.281 95 C CA 0.567 59.574 59.018 -0.019 0.000 1.963 95 C CB -0.151 27.566 27.740 -0.038 0.000 2.490 95 C HN 1.009 nan 8.230 nan 0.000 0.557 96 T N 4.641 119.196 114.554 0.002 0.000 2.930 96 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 96 T C -0.808 173.904 174.700 0.020 0.000 1.052 96 T CA -0.872 61.234 62.100 0.010 0.000 1.017 96 T CB 1.360 70.234 68.868 0.010 0.000 1.137 96 T HN 0.545 nan 8.240 nan 0.000 0.511 97 L N 1.801 123.046 121.223 0.036 0.000 2.325 97 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 97 L C -0.919 176.005 176.870 0.090 0.000 1.054 97 L CA -0.345 54.537 54.840 0.069 0.000 0.804 97 L CB 0.862 42.969 42.059 0.080 0.000 1.200 97 L HN 0.858 nan 8.230 nan 0.000 0.436 98 N N 4.140 122.912 118.700 0.121 0.000 2.425 98 N HA 0.668 5.408 4.740 -0.000 0.000 0.289 98 N C -1.360 174.257 175.510 0.178 0.000 1.074 98 N CA -0.465 52.631 53.050 0.076 0.000 0.905 98 N CB 1.598 40.102 38.487 0.029 0.000 1.586 98 N HN 0.425 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574