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 2o4l_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGV 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.756 120.570 119.800 0.024 0.000 2.322 2 Q HA 0.678 5.022 4.340 0.007 0.000 0.265 2 Q C -1.128 174.891 176.000 0.031 0.000 0.985 2 Q CA -0.648 55.170 55.803 0.025 0.000 0.849 2 Q CB 1.046 29.805 28.738 0.034 0.000 1.274 2 Q HN 0.394 nan 8.270 nan 0.000 0.449 3 I N 4.220 124.803 120.570 0.022 0.000 2.355 3 I HA 0.268 4.442 4.170 0.007 0.000 0.288 3 I C 0.461 176.591 176.117 0.022 0.000 0.999 3 I CA -0.744 60.571 61.300 0.024 0.000 1.163 3 I CB 1.673 39.677 38.000 0.007 0.000 1.316 3 I HN 0.718 nan 8.210 nan 0.000 0.454 4 T N 3.494 118.080 114.554 0.054 0.000 2.788 4 T HA 0.482 4.836 4.350 0.007 0.000 0.280 4 T C 0.465 175.139 174.700 -0.044 0.000 0.984 4 T CA -0.531 61.589 62.100 0.034 0.000 0.972 4 T CB 1.373 70.369 68.868 0.215 0.000 1.039 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.532 120.540 121.223 -0.253 0.000 3.014 5 L HA 0.334 4.678 4.340 0.007 0.000 0.263 5 L C 1.050 177.744 176.870 -0.292 0.000 1.207 5 L CA -0.558 54.125 54.840 -0.261 0.000 1.017 5 L CB -0.110 41.777 42.059 -0.287 0.000 1.360 5 L HN 0.755 nan 8.230 nan 0.000 0.560 6 W N 1.070 122.363 121.300 -0.011 0.000 2.425 6 W HA -0.033 4.631 4.660 0.007 0.000 0.277 6 W C 1.069 177.581 176.519 -0.011 0.000 1.231 6 W CA 0.428 57.766 57.345 -0.012 0.000 1.248 6 W CB 0.040 29.495 29.460 -0.008 0.000 1.117 6 W HN -0.018 nan 8.180 nan 0.000 0.568 7 K N -0.192 120.303 120.400 0.158 0.000 2.352 7 K HA 0.418 4.742 4.320 0.007 0.000 0.240 7 K C -0.111 176.508 176.600 0.032 0.000 1.017 7 K CA -1.201 55.138 56.287 0.087 0.000 0.851 7 K CB 1.537 34.089 32.500 0.086 0.000 1.261 7 K HN -0.354 nan 8.250 nan 0.000 0.451 8 R N 2.141 122.652 120.500 0.018 0.000 2.538 8 R HA 0.025 4.369 4.340 0.007 0.000 0.282 8 R C -1.960 174.342 176.300 0.002 0.000 1.009 8 R CA -1.005 55.095 56.100 0.000 0.000 1.063 8 R CB -0.094 30.206 30.300 -0.001 0.000 0.945 8 R HN 0.291 nan 8.270 nan 0.000 0.414 9 P HA 0.047 nan 4.420 nan 0.000 0.237 9 P C -0.723 176.575 177.300 -0.004 0.000 1.788 9 P CA 0.227 63.323 63.100 -0.006 0.000 1.061 9 P CB 0.053 31.743 31.700 -0.018 0.000 1.967 10 L N 2.823 124.047 121.223 0.002 0.000 2.305 10 L HA 0.458 4.802 4.340 0.007 0.000 0.281 10 L C 0.897 177.770 176.870 0.006 0.000 1.085 10 L CA -0.736 54.105 54.840 0.002 0.000 0.813 10 L CB 1.451 43.512 42.059 0.004 0.000 1.157 10 L HN 0.107 nan 8.230 nan 0.000 0.436 11 V N -0.659 119.258 119.914 0.004 0.000 3.102 11 V HA 0.603 4.727 4.120 0.007 0.000 0.312 11 V C -0.104 175.996 176.094 0.009 0.000 1.135 11 V CA -0.675 61.630 62.300 0.009 0.000 1.022 11 V CB 1.939 33.768 31.823 0.009 0.000 1.056 11 V HN 0.617 nan 8.190 nan 0.000 0.436 12 T N 4.071 118.633 114.554 0.013 0.000 2.817 12 T HA 0.646 5.000 4.350 0.007 0.000 0.293 12 T C 0.037 174.746 174.700 0.014 0.000 0.964 12 T CA 0.125 62.232 62.100 0.012 0.000 1.085 12 T CB 0.410 69.286 68.868 0.012 0.000 0.921 12 T HN 0.921 nan 8.240 nan 0.000 0.502 13 I N -0.054 120.521 120.570 0.008 0.000 2.797 13 I HA 0.773 4.947 4.170 0.007 0.000 0.307 13 I C -0.507 175.612 176.117 0.004 0.000 1.033 13 I CA -1.231 60.074 61.300 0.009 0.000 1.071 13 I CB 1.984 39.987 38.000 0.004 0.000 1.255 13 I HN 0.359 nan 8.210 nan 0.000 0.445 14 K N 5.232 125.635 120.400 0.005 0.000 2.376 14 K HA 0.704 5.029 4.320 0.007 0.000 0.257 14 K C -1.780 174.816 176.600 -0.006 0.000 0.939 14 K CA -0.704 55.582 56.287 -0.002 0.000 0.809 14 K CB 2.143 34.643 32.500 0.000 0.000 1.121 14 K HN 0.832 nan 8.250 nan 0.000 0.425 15 I N 2.680 123.241 120.570 -0.015 0.000 2.644 15 I HA 0.340 4.515 4.170 0.007 0.000 0.291 15 I C 0.248 176.346 176.117 -0.032 0.000 1.180 15 I CA 0.020 61.306 61.300 -0.024 0.000 1.040 15 I CB 1.829 39.809 38.000 -0.032 0.000 1.255 15 I HN 0.878 nan 8.210 nan 0.000 0.422 16 G N 4.622 113.402 108.800 -0.033 0.000 2.283 16 G HA2 -0.139 3.825 3.960 0.007 0.000 0.280 16 G HA3 -0.139 3.825 3.960 0.007 0.000 0.280 16 G C 1.045 175.930 174.900 -0.024 0.000 1.029 16 G CA 0.589 45.669 45.100 -0.034 0.000 0.840 16 G HN 2.100 nan 8.290 nan 0.000 0.505 17 G N -2.460 106.330 108.800 -0.017 0.000 2.179 17 G HA2 -0.211 3.753 3.960 0.007 0.000 0.260 17 G HA3 -0.211 3.753 3.960 0.007 0.000 0.260 17 G C 0.189 175.082 174.900 -0.013 0.000 0.977 17 G CA 1.139 46.231 45.100 -0.013 0.000 0.641 17 G HN 1.169 nan 8.290 nan 0.000 0.533 18 Q N -0.324 119.466 119.800 -0.016 0.000 2.342 18 Q HA 0.671 5.015 4.340 0.007 0.000 0.267 18 Q C 0.368 176.360 176.000 -0.013 0.000 1.038 18 Q CA -0.636 55.158 55.803 -0.015 0.000 0.832 18 Q CB 1.919 30.645 28.738 -0.020 0.000 1.323 18 Q HN 0.393 nan 8.270 nan 0.000 0.448 19 L N 1.658 122.875 121.223 -0.010 0.000 2.350 19 L HA 0.488 4.832 4.340 0.007 0.000 0.275 19 L C 0.261 177.125 176.870 -0.009 0.000 1.099 19 L CA -0.174 54.661 54.840 -0.007 0.000 0.808 19 L CB 0.597 42.654 42.059 -0.004 0.000 1.149 19 L HN 0.340 nan 8.230 nan 0.000 0.442 20 K N 1.580 121.975 120.400 -0.008 0.000 2.509 20 K HA 0.392 4.716 4.320 0.007 0.000 0.266 20 K C -1.236 175.360 176.600 -0.005 0.000 0.987 20 K CA -0.879 55.403 56.287 -0.009 0.000 0.868 20 K CB 2.707 35.199 32.500 -0.014 0.000 1.421 20 K HN 0.468 nan 8.250 nan 0.000 0.444 21 E N 0.973 121.170 120.200 -0.005 0.000 2.216 21 E HA 0.578 4.932 4.350 0.007 0.000 0.279 21 E C -1.513 175.084 176.600 -0.005 0.000 0.997 21 E CA -0.568 55.830 56.400 -0.003 0.000 0.817 21 E CB 1.327 31.026 29.700 -0.002 0.000 1.096 21 E HN 0.619 nan 8.360 nan 0.000 0.393 22 A N 3.823 126.641 122.820 -0.004 0.000 2.556 22 A HA 0.521 4.845 4.320 0.007 0.000 0.294 22 A C -1.825 175.755 177.584 -0.006 0.000 1.091 22 A CA -0.789 51.245 52.037 -0.006 0.000 0.704 22 A CB 1.388 20.384 19.000 -0.006 0.000 1.300 22 A HN 0.556 nan 8.150 nan 0.000 0.406 23 L N 1.434 122.651 121.223 -0.009 0.000 2.272 23 L HA 0.559 4.903 4.340 0.007 0.000 0.289 23 L C -0.792 176.069 176.870 -0.014 0.000 1.032 23 L CA -0.283 54.550 54.840 -0.012 0.000 0.810 23 L CB 0.732 42.782 42.059 -0.015 0.000 1.205 23 L HN 0.581 nan 8.230 nan 0.000 0.422 24 L N 5.171 126.385 121.223 -0.016 0.000 2.385 24 L HA 0.279 4.623 4.340 0.007 0.000 0.281 24 L C -0.268 176.588 176.870 -0.023 0.000 1.106 24 L CA 0.080 54.908 54.840 -0.020 0.000 0.856 24 L CB 0.249 42.294 42.059 -0.023 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 2.345 122.732 120.400 -0.022 0.000 2.420 25 D HA 0.088 4.732 4.640 0.007 0.000 0.255 25 D C 1.147 177.434 176.300 -0.022 0.000 1.185 25 D CA -0.306 53.679 54.000 -0.024 0.000 0.904 25 D CB 1.533 42.319 40.800 -0.023 0.000 1.102 25 D HN 0.607 nan 8.370 nan 0.000 0.534 26 T N -0.275 114.265 114.554 -0.023 0.000 3.051 26 T HA 0.008 4.362 4.350 0.007 0.000 0.269 26 T C 1.630 176.319 174.700 -0.017 0.000 1.127 26 T CA 0.724 62.813 62.100 -0.017 0.000 1.107 26 T CB 0.092 68.952 68.868 -0.014 0.000 0.898 26 T HN 0.294 nan 8.240 nan 0.000 0.517 27 G N 0.528 109.313 108.800 -0.024 0.000 2.985 27 G HA2 0.510 4.475 3.960 0.007 0.000 0.209 27 G HA3 0.510 4.475 3.960 0.007 0.000 0.209 27 G C 0.391 175.276 174.900 -0.025 0.000 1.165 27 G CA -0.004 45.081 45.100 -0.026 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.407 123.214 122.820 -0.021 0.000 2.271 28 A HA 0.532 4.857 4.320 0.007 0.000 0.317 28 A C 0.712 178.291 177.584 -0.009 0.000 1.245 28 A CA -0.498 51.529 52.037 -0.018 0.000 0.857 28 A CB 0.901 19.891 19.000 -0.017 0.000 1.175 28 A HN 0.045 nan 8.150 nan 0.000 0.512 29 D N 0.979 121.376 120.400 -0.005 0.000 2.117 29 D HA -0.065 4.579 4.640 0.007 0.000 0.197 29 D C 0.022 176.327 176.300 0.008 0.000 0.987 29 D CA 1.631 55.633 54.000 0.003 0.000 0.829 29 D CB 0.220 41.025 40.800 0.009 0.000 0.961 29 D HN 0.632 nan 8.370 nan 0.000 0.460 30 D N -0.686 119.719 120.400 0.009 0.000 2.423 30 D HA 0.260 4.904 4.640 0.007 0.000 0.235 30 D C -0.396 175.911 176.300 0.012 0.000 1.011 30 D CA -0.357 53.653 54.000 0.016 0.000 0.963 30 D CB 1.592 42.407 40.800 0.025 0.000 1.349 30 D HN -0.267 nan 8.370 nan 0.000 0.508 31 T N 0.526 115.091 114.554 0.019 0.000 2.767 31 T HA 0.391 4.746 4.350 0.007 0.000 0.288 31 T C -0.439 174.273 174.700 0.020 0.000 0.963 31 T CA -0.443 61.667 62.100 0.015 0.000 1.019 31 T CB 0.947 69.826 68.868 0.018 0.000 0.923 31 T HN 0.115 nan 8.240 nan 0.000 0.468 32 V N 6.654 126.574 119.914 0.010 0.000 2.525 32 V HA 0.613 4.737 4.120 0.007 0.000 0.299 32 V C -1.165 174.929 176.094 0.000 0.000 1.034 32 V CA -0.798 61.508 62.300 0.010 0.000 0.863 32 V CB 0.998 32.825 31.823 0.007 0.000 0.999 32 V HN 0.764 nan 8.190 nan 0.000 0.423 33 L N 5.072 126.294 121.223 -0.002 0.000 2.331 33 L HA 0.632 4.976 4.340 0.007 0.000 0.275 33 L C 0.369 177.227 176.870 -0.021 0.000 1.022 33 L CA -0.853 53.979 54.840 -0.015 0.000 0.812 33 L CB 1.951 43.996 42.059 -0.024 0.000 1.257 33 L HN 0.609 nan 8.230 nan 0.000 0.435 34 E N 1.098 121.284 120.200 -0.024 0.000 2.438 34 E HA 0.001 4.355 4.350 0.007 0.000 0.261 34 E C -0.408 176.169 176.600 -0.037 0.000 1.103 34 E CA -0.430 55.954 56.400 -0.027 0.000 0.959 34 E CB 0.395 30.081 29.700 -0.024 0.000 0.958 34 E HN 0.305 nan 8.360 nan 0.000 0.447 35 E N 1.725 121.902 120.200 -0.039 0.000 2.708 35 E HA -0.089 4.265 4.350 0.007 0.000 0.260 35 E C -0.046 176.520 176.600 -0.056 0.000 0.937 35 E CA 1.038 57.408 56.400 -0.050 0.000 0.953 35 E CB 0.037 29.710 29.700 -0.044 0.000 0.915 35 E HN 0.445 nan 8.360 nan 0.000 0.487 36 M N -0.640 118.915 119.600 -0.075 0.000 3.012 36 M HA 0.419 4.903 4.480 0.007 0.000 0.272 36 M C -1.005 175.226 176.300 -0.115 0.000 1.187 36 M CA -0.926 54.323 55.300 -0.085 0.000 0.813 36 M CB 1.544 34.089 32.600 -0.091 0.000 1.626 36 M HN -0.002 nan 8.290 nan 0.000 0.507 37 S N 1.100 116.730 115.700 -0.117 0.000 2.475 37 S HA 0.874 5.349 4.470 0.007 0.000 0.298 37 S C -0.890 173.580 174.600 -0.216 0.000 1.119 37 S CA -0.745 57.375 58.200 -0.133 0.000 1.085 37 S CB 1.185 64.344 63.200 -0.069 0.000 1.028 37 S HN 0.512 nan 8.310 nan 0.000 0.489 38 L N 3.264 124.283 121.223 -0.340 0.000 2.393 38 L HA 0.595 4.940 4.340 0.007 0.000 0.260 38 L C -2.243 174.498 176.870 -0.214 0.000 1.002 38 L CA -2.048 52.529 54.840 -0.440 0.000 0.818 38 L CB 2.321 43.783 42.059 -0.995 0.000 1.369 38 L HN 0.445 nan 8.230 nan 0.000 0.412 39 P HA 0.544 nan 4.420 nan 0.000 0.278 39 P C -0.094 177.317 177.300 0.186 0.000 1.258 39 P CA 0.097 63.232 63.100 0.057 0.000 0.811 39 P CB 1.411 33.130 31.700 0.032 0.000 1.063 40 G N 0.457 109.377 108.800 0.201 0.000 2.660 40 G HA2 -0.129 3.836 3.960 0.007 0.000 0.247 40 G HA3 -0.129 3.836 3.960 0.007 0.000 0.247 40 G C -0.788 174.272 174.900 0.266 0.000 1.328 40 G CA -0.832 44.394 45.100 0.211 0.000 0.884 40 G HN 0.719 nan 8.290 nan 0.000 0.531 41 R N -0.207 120.390 120.500 0.162 0.000 2.528 41 R HA 0.578 4.922 4.340 0.007 0.000 0.271 41 R C 0.276 176.597 176.300 0.034 0.000 1.056 41 R CA 0.135 56.272 56.100 0.062 0.000 1.117 41 R CB 0.888 31.165 30.300 -0.039 0.000 1.085 41 R HN 0.745 nan 8.270 nan 0.000 0.530 42 W N 0.663 121.809 121.300 -0.256 0.000 2.962 42 W HA 0.571 5.235 4.660 0.007 0.000 0.341 42 W C -1.350 175.015 176.519 -0.257 0.000 1.155 42 W CA -0.993 56.064 57.345 -0.480 0.000 1.165 42 W CB 0.843 29.717 29.460 -0.975 0.000 1.435 42 W HN 0.314 nan 8.180 nan 0.000 0.546 43 K N 1.815 122.220 120.400 0.009 0.000 2.395 43 K HA 0.504 4.828 4.320 0.007 0.000 0.247 43 K C -2.554 174.160 176.600 0.191 0.000 0.973 43 K CA -1.727 54.529 56.287 -0.053 0.000 0.828 43 K CB 2.913 35.383 32.500 -0.050 0.000 1.272 43 K HN 0.089 nan 8.250 nan 0.000 0.439 44 P HA 0.252 nan 4.420 nan 0.000 0.282 44 P C -1.380 175.993 177.300 0.121 0.000 1.249 44 P CA -0.398 62.830 63.100 0.212 0.000 0.806 44 P CB 1.178 32.959 31.700 0.134 0.000 0.984 45 K N 1.910 122.382 120.400 0.119 0.000 2.527 45 K HA 0.507 4.831 4.320 0.007 0.000 0.260 45 K C -1.058 175.596 176.600 0.090 0.000 0.937 45 K CA -0.708 55.631 56.287 0.087 0.000 0.826 45 K CB 1.529 34.077 32.500 0.079 0.000 1.359 45 K HN 0.343 nan 8.250 nan 0.000 0.434 46 M N 5.483 125.139 119.600 0.093 0.000 2.227 46 M HA 0.430 4.915 4.480 0.007 0.000 0.335 46 M C -0.276 176.139 176.300 0.191 0.000 1.053 46 M CA -0.710 54.669 55.300 0.132 0.000 0.973 46 M CB 0.716 33.374 32.600 0.096 0.000 1.623 46 M HN 0.578 nan 8.290 nan 0.000 0.434 47 I N -0.318 120.374 120.570 0.204 0.000 2.646 47 I HA 1.013 5.188 4.170 0.007 0.000 0.299 47 I C -0.123 176.039 176.117 0.075 0.000 1.036 47 I CA -0.778 60.613 61.300 0.153 0.000 1.074 47 I CB 2.367 40.404 38.000 0.060 0.000 1.258 47 I HN 0.635 nan 8.210 nan 0.000 0.430 48 G N 2.297 111.004 108.800 -0.155 0.000 2.482 48 G HA2 0.811 4.775 3.960 0.007 0.000 0.317 48 G HA3 0.811 4.775 3.960 0.007 0.000 0.317 48 G C -0.711 173.919 174.900 -0.451 0.000 1.241 48 G CA -0.535 44.083 45.100 -0.804 0.000 0.967 48 G HN 1.152 nan 8.290 nan 0.000 0.482 49 G N -1.054 107.479 108.800 -0.446 0.000 2.578 49 G HA2 0.503 4.467 3.960 0.007 0.000 0.302 49 G HA3 0.503 4.467 3.960 0.007 0.000 0.302 49 G C -1.046 173.726 174.900 -0.215 0.000 1.243 49 G CA -0.383 44.568 45.100 -0.248 0.000 0.843 49 G HN 0.963 nan 8.290 nan 0.000 0.486 50 V N 1.388 121.222 119.914 -0.133 0.000 2.599 50 V HA 0.413 4.537 4.120 0.007 0.000 0.300 50 V C 1.687 177.725 176.094 -0.092 0.000 1.034 50 V CA 2.060 64.301 62.300 -0.098 0.000 1.115 50 V CB 0.287 32.069 31.823 -0.067 0.000 0.934 50 V HN 2.355 nan 8.190 nan 0.000 0.485 51 G N 2.837 111.592 108.800 -0.075 0.000 2.234 51 G HA2 0.144 4.108 3.960 0.007 0.000 0.235 51 G HA3 0.144 4.108 3.960 0.007 0.000 0.235 51 G C 0.872 175.742 174.900 -0.050 0.000 0.997 51 G CA 0.107 45.177 45.100 -0.050 0.000 0.623 51 G HN 2.304 nan 8.290 nan 0.000 0.514 52 G N -1.277 107.450 108.800 -0.121 0.000 2.306 52 G HA2 0.391 4.355 3.960 0.007 0.000 0.262 52 G HA3 0.391 4.355 3.960 0.007 0.000 0.262 52 G C -0.558 174.189 174.900 -0.256 0.000 1.263 52 G CA -0.184 44.845 45.100 -0.118 0.000 1.088 52 G HN 1.080 nan 8.290 nan 0.000 0.489 53 F N 1.000 120.952 119.950 0.002 0.000 2.425 53 F HA 0.784 5.315 4.527 0.007 0.000 0.331 53 F C 1.071 176.873 175.800 0.004 0.000 1.085 53 F CA -0.291 57.712 58.000 0.004 0.000 1.028 53 F CB 1.718 40.721 39.000 0.006 0.000 1.177 53 F HN 0.624 nan 8.300 nan 0.000 0.487 54 I N -0.848 119.825 120.570 0.172 0.000 2.828 54 I HA 0.564 4.738 4.170 0.007 0.000 0.302 54 I C -1.246 174.935 176.117 0.108 0.000 1.101 54 I CA -1.153 60.211 61.300 0.106 0.000 1.031 54 I CB 2.233 40.261 38.000 0.047 0.000 1.231 54 I HN 0.384 nan 8.210 nan 0.000 0.427 55 K N 4.042 124.488 120.400 0.075 0.000 2.234 55 K HA 0.607 4.931 4.320 0.007 0.000 0.282 55 K C -0.554 176.068 176.600 0.036 0.000 1.039 55 K CA -0.608 55.718 56.287 0.064 0.000 0.928 55 K CB 2.059 34.593 32.500 0.057 0.000 1.039 55 K HN 0.618 nan 8.250 nan 0.000 0.470 56 V N -0.181 119.756 119.914 0.039 0.000 3.102 56 V HA 0.568 4.692 4.120 0.007 0.000 0.312 56 V C -0.759 175.327 176.094 -0.013 0.000 1.135 56 V CA -1.358 60.944 62.300 0.002 0.000 1.022 56 V CB 1.961 33.799 31.823 0.024 0.000 1.056 56 V HN 0.680 nan 8.190 nan 0.000 0.436 57 R N 1.591 122.025 120.500 -0.111 0.000 2.294 57 R HA 0.487 4.831 4.340 0.007 0.000 0.319 57 R C -0.686 175.594 176.300 -0.034 0.000 0.984 57 R CA -0.432 55.547 56.100 -0.202 0.000 0.861 57 R CB 1.776 31.623 30.300 -0.756 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.397 123.215 119.800 0.030 0.000 2.331 58 Q HA 0.214 4.558 4.340 0.007 0.000 0.257 58 Q C -1.473 174.486 176.000 -0.070 0.000 0.957 58 Q CA -0.472 55.356 55.803 0.042 0.000 0.923 58 Q CB 0.733 29.512 28.738 0.069 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.350 122.718 120.300 0.114 0.000 2.352 59 Y HA 0.328 4.882 4.550 0.007 0.000 0.339 59 Y C -0.185 175.757 175.900 0.071 0.000 0.992 59 Y CA -0.801 57.363 58.100 0.107 0.000 1.100 59 Y CB 1.446 39.953 38.460 0.077 0.000 1.192 59 Y HN 0.571 nan 8.280 nan 0.000 0.458 60 D N 1.887 122.401 120.400 0.190 0.000 2.217 60 D HA 0.154 4.798 4.640 0.007 0.000 0.248 60 D C -0.241 176.124 176.300 0.109 0.000 1.008 60 D CA -0.503 53.569 54.000 0.121 0.000 0.914 60 D CB 1.518 42.365 40.800 0.078 0.000 1.182 60 D HN 0.627 nan 8.370 nan 0.000 0.451 61 Q N 0.237 120.084 119.800 0.078 0.000 2.463 61 Q HA -0.169 4.175 4.340 0.007 0.000 0.299 61 Q C -1.008 175.027 176.000 0.059 0.000 1.353 61 Q CA 0.261 56.100 55.803 0.060 0.000 0.828 61 Q CB -0.642 28.127 28.738 0.052 0.000 1.157 61 Q HN 0.340 nan 8.270 nan 0.000 0.436 62 I N 1.826 122.432 120.570 0.060 0.000 2.353 62 I HA 0.195 4.369 4.170 0.007 0.000 0.293 62 I C 0.451 176.583 176.117 0.025 0.000 0.992 62 I CA -0.589 60.736 61.300 0.041 0.000 1.268 62 I CB 1.042 39.064 38.000 0.037 0.000 1.387 62 I HN 0.170 nan 8.210 nan 0.000 0.478 63 L N 7.604 128.837 121.223 0.016 0.000 2.410 63 L HA 0.346 4.690 4.340 0.007 0.000 0.273 63 L C 0.039 176.913 176.870 0.006 0.000 1.144 63 L CA 0.622 55.469 54.840 0.012 0.000 0.863 63 L CB 0.224 42.288 42.059 0.009 0.000 1.140 63 L HN 0.437 nan 8.230 nan 0.000 0.463 64 I N 2.486 123.064 120.570 0.012 0.000 2.649 64 I HA 0.314 4.488 4.170 0.007 0.000 0.289 64 I C -0.992 175.137 176.117 0.021 0.000 1.222 64 I CA -0.425 60.881 61.300 0.010 0.000 1.046 64 I CB 1.694 39.700 38.000 0.009 0.000 1.272 64 I HN 0.612 nan 8.210 nan 0.000 0.425 65 E N 7.375 127.587 120.200 0.020 0.000 2.175 65 E HA 0.572 4.926 4.350 0.007 0.000 0.278 65 E C -1.377 175.247 176.600 0.041 0.000 0.969 65 E CA -0.689 55.731 56.400 0.034 0.000 0.796 65 E CB 1.536 31.250 29.700 0.023 0.000 1.104 65 E HN 0.520 nan 8.360 nan 0.000 0.395 66 I N 4.052 124.662 120.570 0.067 0.000 2.411 66 I HA 0.166 4.340 4.170 0.007 0.000 0.284 66 I C -0.204 175.969 176.117 0.094 0.000 1.012 66 I CA -0.752 60.582 61.300 0.056 0.000 1.119 66 I CB 1.374 39.393 38.000 0.031 0.000 1.261 66 I HN 0.737 nan 8.210 nan 0.000 0.448 67 C N 5.057 124.402 119.300 0.076 0.000 4.268 67 C HA -0.162 4.302 4.460 0.007 0.000 0.299 67 C C 1.650 176.751 174.990 0.186 0.000 1.429 67 C CA 0.654 59.737 59.018 0.108 0.000 2.018 67 C CB -2.591 25.206 27.740 0.095 0.000 1.277 67 C HN 1.334 nan 8.230 nan 0.000 0.767 68 G N -1.291 107.576 108.800 0.112 0.000 2.179 68 G HA2 -0.254 3.711 3.960 0.007 0.000 0.260 68 G HA3 -0.254 3.711 3.960 0.007 0.000 0.260 68 G C -0.099 174.791 174.900 -0.016 0.000 0.977 68 G CA 0.579 45.704 45.100 0.042 0.000 0.641 68 G HN 0.875 nan 8.290 nan 0.000 0.533 69 H N 1.110 120.182 119.070 0.003 0.000 2.517 69 H HA 0.328 4.889 4.556 0.008 0.000 0.317 69 H C 0.183 175.513 175.328 0.003 0.000 1.080 69 H CA -0.313 55.737 56.048 0.004 0.000 1.301 69 H CB 0.878 30.642 29.762 0.004 0.000 1.425 69 H HN 0.228 nan 8.280 nan 0.000 0.471 70 K N 2.219 122.662 120.400 0.072 0.000 2.297 70 K HA 0.503 4.827 4.320 0.007 0.000 0.286 70 K C -0.373 176.259 176.600 0.054 0.000 1.053 70 K CA -0.402 55.913 56.287 0.046 0.000 0.940 70 K CB 1.209 33.719 32.500 0.016 0.000 1.019 70 K HN 0.547 nan 8.250 nan 0.000 0.475 71 A N 3.710 126.557 122.820 0.045 0.000 2.423 71 A HA 0.777 5.102 4.320 0.007 0.000 0.304 71 A C -0.850 176.751 177.584 0.029 0.000 1.104 71 A CA -0.887 51.173 52.037 0.038 0.000 0.757 71 A CB 0.941 19.964 19.000 0.037 0.000 1.313 71 A HN 0.708 nan 8.150 nan 0.000 0.423 72 I N 1.106 121.693 120.570 0.029 0.000 2.529 72 I HA 0.621 4.795 4.170 0.007 0.000 0.284 72 I C 0.340 176.476 176.117 0.032 0.000 1.088 72 I CA -0.143 61.174 61.300 0.028 0.000 1.062 72 I CB 1.915 39.931 38.000 0.026 0.000 1.218 72 I HN 0.951 nan 8.210 nan 0.000 0.442 73 G N 3.205 112.027 108.800 0.037 0.000 2.494 73 G HA2 0.383 4.347 3.960 0.007 0.000 0.308 73 G HA3 0.383 4.347 3.960 0.007 0.000 0.308 73 G C -1.271 173.662 174.900 0.055 0.000 1.263 73 G CA -0.426 44.699 45.100 0.042 0.000 0.840 73 G HN 0.260 nan 8.290 nan 0.000 0.479 74 T N 0.494 115.082 114.554 0.057 0.000 2.832 74 T HA 0.510 4.865 4.350 0.007 0.000 0.296 74 T C -0.251 174.494 174.700 0.077 0.000 0.968 74 T CA 0.056 62.201 62.100 0.076 0.000 1.107 74 T CB 1.208 70.115 68.868 0.066 0.000 0.916 74 T HN 0.491 nan 8.240 nan 0.000 0.517 75 V N 5.422 125.402 119.914 0.109 0.000 2.487 75 V HA 0.443 4.567 4.120 0.007 0.000 0.298 75 V C -0.149 176.035 176.094 0.151 0.000 1.028 75 V CA -0.892 61.467 62.300 0.098 0.000 0.860 75 V CB 1.568 33.429 31.823 0.064 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 4.904 126.189 121.223 0.103 0.000 2.325 76 L HA 0.732 5.076 4.340 0.007 0.000 0.279 76 L C -0.643 176.276 176.870 0.081 0.000 1.054 76 L CA -0.827 54.076 54.840 0.104 0.000 0.804 76 L CB 1.821 43.919 42.059 0.064 0.000 1.200 76 L HN 0.324 nan 8.230 nan 0.000 0.436 77 V N 1.492 121.455 119.914 0.081 0.000 2.531 77 V HA 0.932 5.056 4.120 0.007 0.000 0.301 77 V C 0.270 176.351 176.094 -0.022 0.000 1.034 77 V CA -0.203 62.111 62.300 0.024 0.000 0.865 77 V CB 1.353 33.196 31.823 0.033 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 5.044 113.828 108.800 -0.026 0.000 2.341 78 G HA2 0.428 4.393 3.960 0.007 0.000 0.299 78 G HA3 0.428 4.393 3.960 0.007 0.000 0.299 78 G C -3.100 171.787 174.900 -0.022 0.000 1.274 78 G CA -0.444 44.636 45.100 -0.033 0.000 0.853 78 G HN 0.383 nan 8.290 nan 0.000 0.493 79 P HA 0.191 nan 4.420 nan 0.000 0.228 79 P C 0.262 177.556 177.300 -0.010 0.000 1.748 79 P CA 0.313 63.405 63.100 -0.012 0.000 0.909 79 P CB -0.156 31.540 31.700 -0.006 0.000 1.882 80 T N 1.829 116.376 114.554 -0.013 0.000 2.910 80 T HA 0.244 4.598 4.350 0.007 0.000 0.293 80 T C -1.056 173.635 174.700 -0.015 0.000 1.015 80 T CA -1.875 60.216 62.100 -0.014 0.000 1.094 80 T CB 0.633 69.492 68.868 -0.014 0.000 0.968 80 T HN 0.056 nan 8.240 nan 0.000 0.521 81 P HA 0.070 nan 4.420 nan 0.000 0.223 81 P C 0.175 177.467 177.300 -0.014 0.000 1.151 81 P CA 0.628 63.720 63.100 -0.014 0.000 0.787 81 P CB -0.108 31.582 31.700 -0.015 0.000 0.788 82 V N -4.390 115.515 119.914 -0.015 0.000 3.147 82 V HA 0.503 4.627 4.120 0.007 0.000 0.306 82 V C -0.808 175.277 176.094 -0.014 0.000 1.209 82 V CA -1.481 60.811 62.300 -0.014 0.000 1.023 82 V CB 1.549 33.364 31.823 -0.013 0.000 1.059 82 V HN -0.229 nan 8.190 nan 0.000 0.435 83 N N 1.983 120.675 118.700 -0.013 0.000 2.468 83 N HA 0.460 5.204 4.740 0.007 0.000 0.265 83 N C -0.753 174.750 175.510 -0.011 0.000 1.199 83 N CA 0.373 53.416 53.050 -0.013 0.000 0.928 83 N CB 0.889 39.369 38.487 -0.013 0.000 1.059 83 N HN 0.720 nan 8.380 nan 0.000 0.467 84 I N 3.324 123.888 120.570 -0.010 0.000 2.418 84 I HA 0.276 4.450 4.170 0.007 0.000 0.287 84 I C -0.227 175.885 176.117 -0.007 0.000 1.008 84 I CA -0.760 60.534 61.300 -0.011 0.000 1.104 84 I CB 1.613 39.605 38.000 -0.013 0.000 1.264 84 I HN 0.157 nan 8.210 nan 0.000 0.438 85 I N 5.605 126.170 120.570 -0.008 0.000 2.304 85 I HA 0.379 4.553 4.170 0.007 0.000 0.291 85 I C 0.849 176.962 176.117 -0.007 0.000 1.018 85 I CA 0.057 61.354 61.300 -0.005 0.000 1.260 85 I CB 0.495 38.491 38.000 -0.007 0.000 1.390 85 I HN 0.615 nan 8.210 nan 0.000 0.475 86 G N 5.766 114.564 108.800 -0.003 0.000 2.642 86 G HA2 0.408 4.372 3.960 0.007 0.000 0.291 86 G HA3 0.408 4.372 3.960 0.007 0.000 0.291 86 G C 0.842 175.741 174.900 -0.002 0.000 1.345 86 G CA -0.540 44.558 45.100 -0.004 0.000 1.043 86 G HN 0.553 nan 8.290 nan 0.000 0.528 87 R N 0.138 120.638 120.500 -0.001 0.000 2.152 87 R HA -0.127 4.217 4.340 0.007 0.000 0.232 87 R C 2.429 178.731 176.300 0.004 0.000 1.117 87 R CA 1.401 57.500 56.100 -0.001 0.000 0.981 87 R CB -0.174 30.126 30.300 0.000 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.347 120.052 118.700 0.009 0.000 2.149 88 N HA -0.205 4.540 4.740 0.007 0.000 0.188 88 N C 1.551 177.068 175.510 0.013 0.000 1.019 88 N CA 1.562 54.620 53.050 0.013 0.000 0.857 88 N CB -0.310 38.189 38.487 0.020 0.000 0.997 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.219 121.010 121.223 0.010 0.000 2.408 89 L HA 0.205 4.549 4.340 0.007 0.000 0.215 89 L C 2.484 179.354 176.870 -0.000 0.000 1.081 89 L CA 0.015 54.861 54.840 0.009 0.000 0.840 89 L CB -0.185 41.881 42.059 0.012 0.000 1.002 89 L HN -0.002 nan 8.230 nan 0.000 0.468 90 L N 0.230 121.449 121.223 -0.007 0.000 2.079 90 L HA -0.197 4.147 4.340 0.007 0.000 0.210 90 L C 2.850 179.708 176.870 -0.019 0.000 1.081 90 L CA 2.002 56.831 54.840 -0.020 0.000 0.752 90 L CB -1.017 41.031 42.059 -0.019 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.478 111.071 114.554 -0.007 0.000 2.821 91 T HA -0.226 4.128 4.350 0.007 0.000 0.267 91 T C 1.765 176.466 174.700 0.001 0.000 1.046 91 T CA 0.967 63.065 62.100 -0.003 0.000 1.139 91 T CB -0.297 68.573 68.868 0.002 0.000 0.871 91 T HN 0.372 nan 8.240 nan 0.000 0.454 92 Q N 0.894 120.698 119.800 0.007 0.000 2.226 92 Q HA 0.057 4.401 4.340 0.007 0.000 0.204 92 Q C 2.311 178.326 176.000 0.024 0.000 0.975 92 Q CA 1.384 57.198 55.803 0.018 0.000 0.866 92 Q CB -0.407 28.346 28.738 0.024 0.000 0.915 92 Q HN 0.861 nan 8.270 nan 0.000 0.440 93 I N -4.313 116.258 120.570 0.003 0.000 3.875 93 I HA 0.362 4.536 4.170 0.007 0.000 0.329 93 I C 0.754 176.840 176.117 -0.053 0.000 1.295 93 I CA 0.488 61.779 61.300 -0.015 0.000 1.129 93 I CB 0.135 38.084 38.000 -0.085 0.000 1.008 93 I HN 0.122 nan 8.210 nan 0.000 0.413 94 G N 1.503 110.287 108.800 -0.026 0.000 2.182 94 G HA2 -0.286 3.678 3.960 0.007 0.000 0.248 94 G HA3 -0.286 3.678 3.960 0.007 0.000 0.248 94 G C 0.155 175.030 174.900 -0.042 0.000 1.042 94 G CA 0.049 45.136 45.100 -0.023 0.000 0.775 94 G HN 0.562 nan 8.290 nan 0.000 0.501 95 C N 1.912 121.182 119.300 -0.050 0.000 2.585 95 C HA 0.789 5.254 4.460 0.007 0.000 0.406 95 C C 1.239 176.213 174.990 -0.026 0.000 1.312 95 C CA 0.778 59.767 59.018 -0.048 0.000 1.924 95 C CB -0.402 27.306 27.740 -0.054 0.000 2.578 95 C HN 1.021 nan 8.230 nan 0.000 0.580 96 T N 4.449 118.991 114.554 -0.020 0.000 2.916 96 T HA 0.630 4.985 4.350 0.007 0.000 0.292 96 T C -0.772 173.931 174.700 0.005 0.000 1.064 96 T CA -0.820 61.275 62.100 -0.008 0.000 1.011 96 T CB 0.987 69.848 68.868 -0.012 0.000 1.152 96 T HN 0.574 nan 8.240 nan 0.000 0.510 97 L N 1.927 123.164 121.223 0.024 0.000 2.325 97 L HA 0.557 4.901 4.340 0.007 0.000 0.279 97 L C 0.137 177.048 176.870 0.067 0.000 1.054 97 L CA -0.819 54.061 54.840 0.067 0.000 0.804 97 L CB 0.918 43.044 42.059 0.112 0.000 1.200 97 L HN 0.688 nan 8.230 nan 0.000 0.436 98 N N 3.520 122.287 118.700 0.112 0.000 2.336 98 N HA 0.636 5.380 4.740 0.007 0.000 0.290 98 N C -1.293 174.334 175.510 0.194 0.000 1.058 98 N CA -0.323 52.756 53.050 0.048 0.000 0.865 98 N CB 2.819 41.315 38.487 0.014 0.000 1.581 98 N HN 0.420 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574