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 2p3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 1.288 121.103 119.800 0.025 0.000 2.314 2 Q HA 0.634 4.984 4.340 0.015 0.000 0.259 2 Q C -0.980 175.041 176.000 0.034 0.000 0.951 2 Q CA -0.544 55.276 55.803 0.027 0.000 0.909 2 Q CB 0.840 29.598 28.738 0.034 0.000 1.236 2 Q HN 0.388 nan 8.270 nan 0.000 0.444 3 I N 4.562 125.150 120.570 0.029 0.000 2.382 3 I HA 0.222 4.401 4.170 0.015 0.000 0.285 3 I C 0.518 176.657 176.117 0.037 0.000 1.007 3 I CA -0.725 60.596 61.300 0.034 0.000 1.142 3 I CB 1.547 39.556 38.000 0.016 0.000 1.289 3 I HN 0.713 nan 8.210 nan 0.000 0.453 4 T N 3.534 118.132 114.554 0.074 0.000 2.726 4 T HA 0.363 4.722 4.350 0.015 0.000 0.294 4 T C 0.511 175.212 174.700 0.001 0.000 1.013 4 T CA -0.352 61.792 62.100 0.075 0.000 0.996 4 T CB 1.192 70.214 68.868 0.258 0.000 1.016 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.364 120.752 121.223 -0.179 0.000 3.066 5 L HA 0.332 4.681 4.340 0.015 0.000 0.265 5 L C 1.086 177.795 176.870 -0.269 0.000 1.232 5 L CA -0.571 54.143 54.840 -0.210 0.000 1.031 5 L CB -0.150 41.770 42.059 -0.232 0.000 1.379 5 L HN 0.756 nan 8.230 nan 0.000 0.563 6 W N 0.314 121.610 121.300 -0.007 0.000 2.374 6 W HA -0.091 4.579 4.660 0.016 0.000 0.288 6 W C 1.397 177.912 176.519 -0.007 0.000 1.218 6 W CA 0.515 57.856 57.345 -0.007 0.000 1.245 6 W CB 0.095 29.552 29.460 -0.005 0.000 1.126 6 W HN -0.101 nan 8.180 nan 0.000 0.545 7 K N 0.004 120.502 120.400 0.164 0.000 2.340 7 K HA 0.337 4.666 4.320 0.015 0.000 0.244 7 K C -0.261 176.361 176.600 0.037 0.000 0.973 7 K CA -1.388 54.954 56.287 0.093 0.000 0.828 7 K CB 0.989 33.546 32.500 0.095 0.000 1.226 7 K HN -0.218 nan 8.250 nan 0.000 0.437 8 R N 2.540 123.053 120.500 0.021 0.000 2.537 8 R HA -0.004 4.345 4.340 0.015 0.000 0.281 8 R C -1.823 174.482 176.300 0.007 0.000 0.988 8 R CA -0.808 55.294 56.100 0.003 0.000 1.077 8 R CB 0.054 30.355 30.300 0.002 0.000 0.932 8 R HN 0.293 nan 8.270 nan 0.000 0.409 9 P HA 0.024 nan 4.420 nan 0.000 0.249 9 P C -0.713 176.587 177.300 0.000 0.000 1.737 9 P CA 0.284 63.384 63.100 -0.000 0.000 1.128 9 P CB 0.067 31.761 31.700 -0.011 0.000 1.942 10 L N 3.243 124.470 121.223 0.006 0.000 2.292 10 L HA 0.447 4.797 4.340 0.015 0.000 0.284 10 L C 0.926 177.801 176.870 0.007 0.000 1.065 10 L CA -0.757 54.086 54.840 0.005 0.000 0.806 10 L CB 1.472 43.535 42.059 0.006 0.000 1.175 10 L HN 0.121 nan 8.230 nan 0.000 0.431 11 V N -0.836 119.082 119.914 0.005 0.000 3.074 11 V HA 0.595 4.725 4.120 0.015 0.000 0.314 11 V C -0.028 176.072 176.094 0.010 0.000 1.117 11 V CA -0.724 61.582 62.300 0.010 0.000 1.014 11 V CB 1.812 33.640 31.823 0.009 0.000 1.057 11 V HN 0.628 nan 8.190 nan 0.000 0.438 12 T N 4.263 118.825 114.554 0.014 0.000 2.832 12 T HA 0.613 4.972 4.350 0.015 0.000 0.296 12 T C 0.019 174.728 174.700 0.015 0.000 0.968 12 T CA 0.156 62.263 62.100 0.013 0.000 1.107 12 T CB 0.244 69.121 68.868 0.015 0.000 0.916 12 T HN 0.924 nan 8.240 nan 0.000 0.517 13 I N 0.057 120.633 120.570 0.009 0.000 2.646 13 I HA 0.796 4.975 4.170 0.015 0.000 0.299 13 I C -0.700 175.418 176.117 0.003 0.000 1.036 13 I CA -1.293 60.012 61.300 0.008 0.000 1.074 13 I CB 2.199 40.201 38.000 0.003 0.000 1.258 13 I HN 0.383 nan 8.210 nan 0.000 0.430 14 K N 5.963 126.365 120.400 0.003 0.000 2.376 14 K HA 0.743 5.072 4.320 0.015 0.000 0.257 14 K C -1.717 174.878 176.600 -0.009 0.000 0.939 14 K CA -0.676 55.609 56.287 -0.003 0.000 0.809 14 K CB 2.078 34.578 32.500 -0.001 0.000 1.121 14 K HN 0.837 nan 8.250 nan 0.000 0.425 15 I N 2.973 123.532 120.570 -0.019 0.000 2.649 15 I HA 0.366 4.545 4.170 0.015 0.000 0.289 15 I C 0.027 176.120 176.117 -0.040 0.000 1.222 15 I CA 0.109 61.391 61.300 -0.030 0.000 1.046 15 I CB 1.733 39.711 38.000 -0.037 0.000 1.272 15 I HN 0.851 nan 8.210 nan 0.000 0.425 16 G N 4.673 113.448 108.800 -0.043 0.000 2.273 16 G HA2 -0.070 3.899 3.960 0.015 0.000 0.280 16 G HA3 -0.070 3.899 3.960 0.015 0.000 0.280 16 G C 1.059 175.940 174.900 -0.032 0.000 1.047 16 G CA 0.495 45.567 45.100 -0.046 0.000 0.869 16 G HN 2.168 nan 8.290 nan 0.000 0.502 17 G N -2.058 106.728 108.800 -0.023 0.000 2.189 17 G HA2 -0.245 3.725 3.960 0.015 0.000 0.267 17 G HA3 -0.245 3.725 3.960 0.015 0.000 0.267 17 G C 0.238 175.128 174.900 -0.016 0.000 0.975 17 G CA 1.360 46.450 45.100 -0.017 0.000 0.644 17 G HN 1.283 nan 8.290 nan 0.000 0.537 18 Q N -0.766 119.022 119.800 -0.020 0.000 2.345 18 Q HA 0.747 5.096 4.340 0.015 0.000 0.268 18 Q C -0.137 175.854 176.000 -0.016 0.000 1.054 18 Q CA -0.853 54.939 55.803 -0.019 0.000 0.835 18 Q CB 2.085 30.808 28.738 -0.024 0.000 1.339 18 Q HN 0.276 nan 8.270 nan 0.000 0.447 19 L N 2.097 123.313 121.223 -0.012 0.000 2.282 19 L HA 0.541 4.890 4.340 0.015 0.000 0.288 19 L C -0.309 176.555 176.870 -0.009 0.000 1.033 19 L CA -0.325 54.510 54.840 -0.008 0.000 0.807 19 L CB 0.905 42.961 42.059 -0.005 0.000 1.209 19 L HN 0.458 nan 8.230 nan 0.000 0.423 20 K N 2.314 122.709 120.400 -0.008 0.000 2.480 20 K HA 0.518 4.847 4.320 0.015 0.000 0.258 20 K C -1.164 175.433 176.600 -0.005 0.000 0.990 20 K CA -0.943 55.339 56.287 -0.009 0.000 0.857 20 K CB 2.638 35.130 32.500 -0.014 0.000 1.384 20 K HN 0.446 nan 8.250 nan 0.000 0.446 21 E N 0.556 120.753 120.200 -0.005 0.000 2.204 21 E HA 0.596 4.955 4.350 0.015 0.000 0.276 21 E C -1.217 175.380 176.600 -0.004 0.000 0.974 21 E CA -0.799 55.600 56.400 -0.002 0.000 0.815 21 E CB 1.995 31.694 29.700 -0.001 0.000 1.119 21 E HN 0.568 nan 8.360 nan 0.000 0.393 22 A N 2.449 125.267 122.820 -0.003 0.000 2.539 22 A HA 0.497 4.827 4.320 0.015 0.000 0.296 22 A C -1.518 176.063 177.584 -0.005 0.000 1.073 22 A CA -0.724 51.310 52.037 -0.005 0.000 0.700 22 A CB 1.212 20.209 19.000 -0.006 0.000 1.296 22 A HN 0.487 nan 8.150 nan 0.000 0.405 23 L N 1.726 122.945 121.223 -0.007 0.000 2.305 23 L HA 0.525 4.874 4.340 0.015 0.000 0.281 23 L C -0.659 176.205 176.870 -0.010 0.000 1.085 23 L CA -0.166 54.669 54.840 -0.008 0.000 0.813 23 L CB 0.604 42.657 42.059 -0.010 0.000 1.157 23 L HN 0.585 nan 8.230 nan 0.000 0.436 24 L N 5.046 126.262 121.223 -0.012 0.000 2.325 24 L HA 0.291 4.640 4.340 0.015 0.000 0.284 24 L C -0.515 176.345 176.870 -0.016 0.000 1.089 24 L CA -0.065 54.766 54.840 -0.015 0.000 0.836 24 L CB 0.419 42.467 42.059 -0.018 0.000 1.184 24 L HN 0.594 nan 8.230 nan 0.000 0.444 25 D N 1.867 122.259 120.400 -0.014 0.000 2.420 25 D HA 0.107 4.757 4.640 0.015 0.000 0.255 25 D C 1.116 177.409 176.300 -0.012 0.000 1.185 25 D CA -0.412 53.580 54.000 -0.014 0.000 0.904 25 D CB 1.466 42.259 40.800 -0.012 0.000 1.102 25 D HN 0.569 nan 8.370 nan 0.000 0.534 26 T N -0.200 114.346 114.554 -0.014 0.000 3.007 26 T HA 0.019 4.379 4.350 0.015 0.000 0.270 26 T C 1.684 176.379 174.700 -0.008 0.000 1.107 26 T CA 0.737 62.832 62.100 -0.009 0.000 1.118 26 T CB 0.042 68.905 68.868 -0.008 0.000 0.889 26 T HN 0.308 nan 8.240 nan 0.000 0.506 27 G N 0.602 109.395 108.800 -0.011 0.000 2.985 27 G HA2 0.504 4.473 3.960 0.015 0.000 0.209 27 G HA3 0.504 4.473 3.960 0.015 0.000 0.209 27 G C 0.402 175.299 174.900 -0.004 0.000 1.165 27 G CA 0.002 45.097 45.100 -0.009 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.454 123.272 122.820 -0.003 0.000 2.260 28 A HA 0.527 4.857 4.320 0.015 0.000 0.314 28 A C 0.741 178.328 177.584 0.005 0.000 1.257 28 A CA -0.496 51.541 52.037 0.002 0.000 0.871 28 A CB 0.865 19.865 19.000 0.001 0.000 1.166 28 A HN 0.053 nan 8.150 nan 0.000 0.522 29 D N 1.043 121.448 120.400 0.008 0.000 2.117 29 D HA -0.073 4.577 4.640 0.015 0.000 0.197 29 D C 0.092 176.399 176.300 0.013 0.000 0.987 29 D CA 1.617 55.623 54.000 0.011 0.000 0.829 29 D CB 0.207 41.015 40.800 0.013 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.460 30 D N -0.631 119.778 120.400 0.014 0.000 2.467 30 D HA 0.272 4.921 4.640 0.015 0.000 0.245 30 D C -0.376 175.933 176.300 0.015 0.000 1.038 30 D CA -0.328 53.683 54.000 0.018 0.000 1.038 30 D CB 1.506 42.320 40.800 0.023 0.000 1.278 30 D HN -0.259 nan 8.370 nan 0.000 0.564 31 T N 0.581 115.147 114.554 0.019 0.000 2.749 31 T HA 0.457 4.816 4.350 0.015 0.000 0.287 31 T C -0.291 174.419 174.700 0.017 0.000 0.970 31 T CA -0.477 61.632 62.100 0.015 0.000 0.980 31 T CB 0.773 69.651 68.868 0.017 0.000 0.924 31 T HN 0.047 nan 8.240 nan 0.000 0.456 32 V N 5.626 125.544 119.914 0.008 0.000 2.525 32 V HA 0.509 4.638 4.120 0.015 0.000 0.299 32 V C -0.406 175.685 176.094 -0.005 0.000 1.034 32 V CA -0.878 61.425 62.300 0.005 0.000 0.863 32 V CB 1.494 33.317 31.823 0.001 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.423 33 L N 2.888 124.106 121.223 -0.008 0.000 2.334 33 L HA 0.600 4.949 4.340 0.015 0.000 0.273 33 L C 0.546 177.400 176.870 -0.026 0.000 1.013 33 L CA -0.757 54.072 54.840 -0.019 0.000 0.816 33 L CB 2.228 44.271 42.059 -0.027 0.000 1.278 33 L HN 0.616 nan 8.230 nan 0.000 0.431 34 E N 0.652 120.834 120.200 -0.029 0.000 2.447 34 E HA -0.052 4.307 4.350 0.015 0.000 0.259 34 E C -0.460 176.115 176.600 -0.041 0.000 1.196 34 E CA -0.200 56.180 56.400 -0.033 0.000 0.995 34 E CB 0.423 30.106 29.700 -0.030 0.000 0.974 34 E HN 0.356 nan 8.360 nan 0.000 0.465 35 E N 1.321 121.495 120.200 -0.043 0.000 2.694 35 E HA -0.058 4.301 4.350 0.015 0.000 0.250 35 E C -0.489 176.082 176.600 -0.048 0.000 0.963 35 E CA 0.969 57.340 56.400 -0.049 0.000 0.949 35 E CB -0.011 29.663 29.700 -0.044 0.000 0.911 35 E HN 0.341 nan 8.360 nan 0.000 0.500 36 M N 0.616 120.179 119.600 -0.060 0.000 2.682 36 M HA 0.464 4.953 4.480 0.015 0.000 0.272 36 M C -1.069 175.183 176.300 -0.080 0.000 1.232 36 M CA -0.986 54.275 55.300 -0.065 0.000 0.849 36 M CB 1.767 34.322 32.600 -0.075 0.000 1.695 36 M HN 0.217 nan 8.290 nan 0.000 0.481 37 S N 1.727 117.385 115.700 -0.070 0.000 2.452 37 S HA 0.749 5.228 4.470 0.015 0.000 0.284 37 S C -0.741 173.782 174.600 -0.129 0.000 1.171 37 S CA -0.699 57.464 58.200 -0.062 0.000 1.064 37 S CB 0.359 63.547 63.200 -0.020 0.000 0.967 37 S HN 0.649 nan 8.310 nan 0.000 0.484 38 L N 3.323 124.416 121.223 -0.217 0.000 2.365 38 L HA 0.544 4.893 4.340 0.015 0.000 0.273 38 L C -2.381 174.417 176.870 -0.120 0.000 1.000 38 L CA -2.434 52.206 54.840 -0.334 0.000 0.819 38 L CB 1.854 43.396 42.059 -0.862 0.000 1.284 38 L HN 0.459 nan 8.230 nan 0.000 0.418 39 P HA 0.443 nan 4.420 nan 0.000 0.271 39 P C -0.059 177.341 177.300 0.167 0.000 1.216 39 P CA 0.091 63.231 63.100 0.067 0.000 0.776 39 P CB 0.952 32.673 31.700 0.034 0.000 0.881 40 G N 1.070 110.011 108.800 0.235 0.000 2.381 40 G HA2 0.032 4.001 3.960 0.015 0.000 0.672 40 G HA3 0.032 4.001 3.960 0.015 0.000 0.672 40 G C -1.013 174.068 174.900 0.301 0.000 1.324 40 G CA -1.117 44.139 45.100 0.260 0.000 0.975 40 G HN 0.717 nan 8.290 nan 0.000 0.593 41 R N -0.352 120.241 120.500 0.154 0.000 2.637 41 R HA 0.691 5.040 4.340 0.015 0.000 0.269 41 R C 0.208 176.515 176.300 0.012 0.000 1.089 41 R CA 0.061 56.163 56.100 0.003 0.000 1.177 41 R CB 0.819 31.080 30.300 -0.064 0.000 1.091 41 R HN 1.149 nan 8.270 nan 0.000 0.540 42 W N -0.951 120.218 121.300 -0.219 0.000 3.074 42 W HA 0.511 5.181 4.660 0.016 0.000 0.332 42 W C -1.669 174.717 176.519 -0.221 0.000 1.253 42 W CA -1.162 55.951 57.345 -0.387 0.000 1.180 42 W CB 0.966 29.926 29.460 -0.834 0.000 1.445 42 W HN 0.405 nan 8.180 nan 0.000 0.573 43 K N 2.219 122.741 120.400 0.203 0.000 2.259 43 K HA 0.458 4.788 4.320 0.015 0.000 0.252 43 K C -2.435 174.380 176.600 0.358 0.000 0.936 43 K CA -1.747 54.634 56.287 0.156 0.000 0.810 43 K CB 2.491 35.024 32.500 0.054 0.000 1.143 43 K HN -0.000 nan 8.250 nan 0.000 0.427 44 P HA 0.075 nan 4.420 nan 0.000 0.271 44 P C -1.072 176.308 177.300 0.134 0.000 1.218 44 P CA -0.115 63.149 63.100 0.272 0.000 0.780 44 P CB 0.876 32.718 31.700 0.236 0.000 0.901 45 K N 1.985 122.444 120.400 0.097 0.000 2.551 45 K HA 0.474 4.803 4.320 0.015 0.000 0.269 45 K C -1.147 175.498 176.600 0.074 0.000 0.949 45 K CA -0.732 55.596 56.287 0.069 0.000 0.849 45 K CB 1.711 34.244 32.500 0.056 0.000 1.411 45 K HN 0.383 nan 8.250 nan 0.000 0.432 46 M N 4.909 124.553 119.600 0.074 0.000 2.364 46 M HA 0.471 4.960 4.480 0.015 0.000 0.334 46 M C -0.135 176.221 176.300 0.094 0.000 1.107 46 M CA -0.856 54.511 55.300 0.112 0.000 0.988 46 M CB 1.203 33.865 32.600 0.103 0.000 1.673 46 M HN 0.548 nan 8.290 nan 0.000 0.441 47 I N -0.757 119.880 120.570 0.112 0.000 2.689 47 I HA 0.987 5.166 4.170 0.015 0.000 0.299 47 I C -0.143 176.041 176.117 0.113 0.000 1.059 47 I CA -0.850 60.501 61.300 0.085 0.000 1.055 47 I CB 2.255 40.285 38.000 0.052 0.000 1.243 47 I HN 0.650 nan 8.210 nan 0.000 0.425 48 G N 1.755 110.607 108.800 0.087 0.000 2.454 48 G HA2 0.810 4.779 3.960 0.015 0.000 0.329 48 G HA3 0.810 4.779 3.960 0.015 0.000 0.329 48 G C -0.669 174.263 174.900 0.054 0.000 1.177 48 G CA -0.564 44.593 45.100 0.094 0.000 0.951 48 G HN 1.129 nan 8.290 nan 0.000 0.485 49 G N -0.817 108.012 108.800 0.048 0.000 2.753 49 G HA2 0.451 4.420 3.960 0.015 0.000 0.303 49 G HA3 0.451 4.420 3.960 0.015 0.000 0.303 49 G C -1.151 173.762 174.900 0.022 0.000 1.242 49 G CA -0.863 44.252 45.100 0.025 0.000 0.810 49 G HN 0.651 nan 8.290 nan 0.000 0.515 50 I N 1.557 122.133 120.570 0.010 0.000 2.752 50 I HA 0.324 4.503 4.170 0.015 0.000 0.289 50 I C 1.588 177.708 176.117 0.005 0.000 1.197 50 I CA 2.411 63.715 61.300 0.006 0.000 1.432 50 I CB 0.924 38.923 38.000 -0.002 0.000 1.359 50 I HN 1.495 nan 8.210 nan 0.000 0.571 51 G N 3.398 112.204 108.800 0.010 0.000 2.205 51 G HA2 -0.030 3.939 3.960 0.015 0.000 0.261 51 G HA3 -0.030 3.939 3.960 0.015 0.000 0.261 51 G C 0.615 175.525 174.900 0.016 0.000 0.980 51 G CA -0.008 45.096 45.100 0.007 0.000 0.632 51 G HN 1.661 nan 8.290 nan 0.000 0.533 52 G N -1.156 107.668 108.800 0.040 0.000 2.260 52 G HA2 0.539 4.509 3.960 0.015 0.000 0.250 52 G HA3 0.539 4.509 3.960 0.015 0.000 0.250 52 G C -0.296 174.686 174.900 0.138 0.000 1.340 52 G CA -0.032 45.129 45.100 0.101 0.000 1.056 52 G HN 1.770 nan 8.290 nan 0.000 0.471 53 F N 0.393 120.341 119.950 -0.003 0.000 2.541 53 F HA 0.916 5.442 4.527 -0.001 0.000 0.331 53 F C 0.077 175.875 175.800 -0.004 0.000 1.057 53 F CA -1.171 56.828 58.000 -0.003 0.000 0.975 53 F CB 1.556 40.556 39.000 -0.000 0.000 1.246 53 F HN 0.814 nan 8.300 nan 0.000 0.484 54 I N -0.806 119.747 120.570 -0.028 0.000 2.969 54 I HA 0.587 4.766 4.170 0.015 0.000 0.307 54 I C -1.671 174.500 176.117 0.090 0.000 1.149 54 I CA -1.417 59.802 61.300 -0.135 0.000 1.008 54 I CB 2.610 40.541 38.000 -0.116 0.000 1.232 54 I HN 0.646 nan 8.210 nan 0.000 0.435 55 K N 3.732 124.163 120.400 0.052 0.000 2.172 55 K HA 0.714 5.043 4.320 0.015 0.000 0.276 55 K C -0.600 176.004 176.600 0.007 0.000 1.013 55 K CA -0.804 55.533 56.287 0.083 0.000 0.913 55 K CB 2.027 34.588 32.500 0.102 0.000 1.055 55 K HN 0.596 nan 8.250 nan 0.000 0.461 56 V N -0.778 119.136 119.914 0.000 0.000 3.141 56 V HA 0.566 4.696 4.120 0.015 0.000 0.312 56 V C -0.834 175.195 176.094 -0.108 0.000 1.157 56 V CA -1.443 60.825 62.300 -0.054 0.000 1.041 56 V CB 1.864 33.675 31.823 -0.020 0.000 1.071 56 V HN 0.699 nan 8.190 nan 0.000 0.441 57 R N 1.453 121.823 120.500 -0.217 0.000 2.294 57 R HA 0.512 4.861 4.340 0.015 0.000 0.319 57 R C -0.629 175.567 176.300 -0.175 0.000 0.984 57 R CA -0.428 55.439 56.100 -0.389 0.000 0.861 57 R CB 1.733 31.462 30.300 -0.953 0.000 1.104 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 3.281 123.027 119.800 -0.089 0.000 2.290 58 Q HA 0.229 4.578 4.340 0.015 0.000 0.259 58 Q C -1.488 174.455 176.000 -0.094 0.000 0.941 58 Q CA -0.508 55.290 55.803 -0.009 0.000 0.912 58 Q CB 0.833 29.598 28.738 0.045 0.000 1.244 58 Q HN 0.530 nan 8.270 nan 0.000 0.441 59 Y N 2.453 122.807 120.300 0.090 0.000 2.341 59 Y HA 0.319 4.877 4.550 0.015 0.000 0.338 59 Y C -0.228 175.712 175.900 0.067 0.000 0.965 59 Y CA -0.835 57.324 58.100 0.098 0.000 1.108 59 Y CB 1.533 40.035 38.460 0.070 0.000 1.180 59 Y HN 0.588 nan 8.280 nan 0.000 0.458 60 D N 2.496 123.016 120.400 0.200 0.000 2.277 60 D HA 0.178 4.827 4.640 0.015 0.000 0.250 60 D C -0.391 175.979 176.300 0.117 0.000 1.032 60 D CA -0.452 53.624 54.000 0.127 0.000 0.947 60 D CB 1.239 42.090 40.800 0.085 0.000 1.159 60 D HN 0.599 nan 8.370 nan 0.000 0.460 61 Q N -0.299 119.549 119.800 0.080 0.000 2.452 61 Q HA -0.168 4.181 4.340 0.015 0.000 0.318 61 Q C -0.573 175.463 176.000 0.060 0.000 1.386 61 Q CA 0.410 56.250 55.803 0.061 0.000 0.872 61 Q CB -0.994 27.777 28.738 0.054 0.000 1.151 61 Q HN 0.342 nan 8.270 nan 0.000 0.417 62 I N 1.089 121.694 120.570 0.059 0.000 2.353 62 I HA 0.246 4.425 4.170 0.015 0.000 0.293 62 I C 0.305 176.434 176.117 0.021 0.000 0.992 62 I CA -1.032 60.288 61.300 0.035 0.000 1.268 62 I CB 1.162 39.177 38.000 0.025 0.000 1.387 62 I HN 0.244 nan 8.210 nan 0.000 0.478 63 L N 8.461 129.690 121.223 0.011 0.000 2.319 63 L HA 0.423 4.772 4.340 0.015 0.000 0.280 63 L C -0.438 176.434 176.870 0.003 0.000 1.099 63 L CA 0.595 55.440 54.840 0.009 0.000 0.828 63 L CB 0.029 42.092 42.059 0.007 0.000 1.150 63 L HN 0.321 nan 8.230 nan 0.000 0.442 64 I N 4.365 124.941 120.570 0.010 0.000 2.582 64 I HA 0.347 4.526 4.170 0.015 0.000 0.292 64 I C -0.608 175.522 176.117 0.020 0.000 1.066 64 I CA -0.722 60.584 61.300 0.009 0.000 1.053 64 I CB 2.166 40.171 38.000 0.009 0.000 1.241 64 I HN 0.585 nan 8.210 nan 0.000 0.421 65 E N 5.931 126.142 120.200 0.019 0.000 2.109 65 E HA 0.598 4.957 4.350 0.015 0.000 0.278 65 E C -1.072 175.552 176.600 0.041 0.000 0.954 65 E CA -0.357 56.063 56.400 0.033 0.000 0.779 65 E CB 1.266 30.980 29.700 0.022 0.000 1.093 65 E HN 0.412 nan 8.360 nan 0.000 0.401 69 H N 1.682 120.753 119.070 0.003 0.000 2.594 69 H HA 0.504 5.070 4.556 0.016 0.000 0.304 69 H C 0.060 175.390 175.328 0.003 0.000 1.068 69 H CA -0.137 55.913 56.048 0.004 0.000 1.308 69 H CB 1.038 30.803 29.762 0.005 0.000 1.409 69 H HN 0.010 nan 8.280 nan 0.000 0.460 70 K N 2.227 122.675 120.400 0.079 0.000 2.322 70 K HA 0.597 4.926 4.320 0.015 0.000 0.283 70 K C -0.354 176.282 176.600 0.059 0.000 1.042 70 K CA -0.364 55.955 56.287 0.052 0.000 0.958 70 K CB 0.963 33.477 32.500 0.023 0.000 0.984 70 K HN 0.651 nan 8.250 nan 0.000 0.473 71 A N 3.622 126.470 122.820 0.046 0.000 2.498 71 A HA 0.665 4.994 4.320 0.015 0.000 0.298 71 A C -1.021 176.581 177.584 0.029 0.000 1.075 71 A CA -0.800 51.259 52.037 0.038 0.000 0.714 71 A CB 0.995 20.017 19.000 0.036 0.000 1.299 71 A HN 0.681 nan 8.150 nan 0.000 0.407 72 I N 1.123 121.710 120.570 0.028 0.000 2.465 72 I HA 0.674 4.854 4.170 0.015 0.000 0.291 72 I C 0.546 176.681 176.117 0.030 0.000 1.014 72 I CA -0.043 61.273 61.300 0.027 0.000 1.093 72 I CB 2.246 40.261 38.000 0.026 0.000 1.267 72 I HN 0.931 nan 8.210 nan 0.000 0.431 73 G N 3.108 111.929 108.800 0.035 0.000 2.548 73 G HA2 0.333 4.302 3.960 0.015 0.000 0.301 73 G HA3 0.333 4.302 3.960 0.015 0.000 0.301 73 G C -1.350 173.582 174.900 0.054 0.000 1.349 73 G CA -0.465 44.659 45.100 0.040 0.000 0.792 73 G HN 0.316 nan 8.290 nan 0.000 0.481 74 T N 0.304 114.892 114.554 0.056 0.000 2.832 74 T HA 0.514 4.873 4.350 0.015 0.000 0.296 74 T C -0.257 174.487 174.700 0.073 0.000 0.968 74 T CA 0.056 62.202 62.100 0.075 0.000 1.107 74 T CB 1.203 70.109 68.868 0.064 0.000 0.916 74 T HN 0.469 nan 8.240 nan 0.000 0.517 75 V N 5.267 125.244 119.914 0.104 0.000 2.588 75 V HA 0.471 4.601 4.120 0.015 0.000 0.304 75 V C -0.307 175.866 176.094 0.132 0.000 1.042 75 V CA -0.883 61.470 62.300 0.088 0.000 0.877 75 V CB 1.784 33.641 31.823 0.057 0.000 0.996 75 V HN 0.705 nan 8.190 nan 0.000 0.425 76 L N 4.965 126.239 121.223 0.085 0.000 2.322 76 L HA 0.766 5.115 4.340 0.015 0.000 0.279 76 L C -0.740 176.164 176.870 0.056 0.000 1.036 76 L CA -0.853 54.033 54.840 0.077 0.000 0.807 76 L CB 1.849 43.932 42.059 0.040 0.000 1.226 76 L HN 0.309 nan 8.230 nan 0.000 0.433 77 V N 1.314 121.256 119.914 0.047 0.000 2.588 77 V HA 0.951 5.080 4.120 0.015 0.000 0.304 77 V C 0.237 176.301 176.094 -0.051 0.000 1.042 77 V CA -0.231 62.072 62.300 0.005 0.000 0.877 77 V CB 1.507 33.352 31.823 0.036 0.000 0.996 77 V HN 1.031 nan 8.190 nan 0.000 0.425 78 G N 4.942 113.711 108.800 -0.051 0.000 2.341 78 G HA2 0.470 4.440 3.960 0.015 0.000 0.299 78 G HA3 0.470 4.440 3.960 0.015 0.000 0.299 78 G C -3.318 171.551 174.900 -0.052 0.000 1.274 78 G CA -0.596 44.466 45.100 -0.064 0.000 0.853 78 G HN 0.410 nan 8.290 nan 0.000 0.493 79 P HA 0.283 nan 4.420 nan 0.000 0.225 79 P C -0.192 177.079 177.300 -0.048 0.000 1.813 79 P CA 0.163 63.232 63.100 -0.052 0.000 1.013 79 P CB 0.499 32.162 31.700 -0.061 0.000 1.961 80 T N 1.535 116.066 114.554 -0.038 0.000 2.895 80 T HA 0.447 4.806 4.350 0.015 0.000 0.283 80 T C -1.669 173.013 174.700 -0.029 0.000 1.014 80 T CA -2.482 59.599 62.100 -0.032 0.000 1.037 80 T CB 0.980 69.832 68.868 -0.025 0.000 1.006 80 T HN -0.011 nan 8.240 nan 0.000 0.468 81 P HA 0.218 nan 4.420 nan 0.000 0.241 81 P C -0.073 177.216 177.300 -0.019 0.000 1.191 81 P CA 0.177 63.263 63.100 -0.023 0.000 0.771 81 P CB 0.277 31.964 31.700 -0.022 0.000 0.929 82 V N 0.125 120.028 119.914 -0.018 0.000 2.932 82 V HA 0.346 4.475 4.120 0.015 0.000 0.307 82 V C -1.371 174.714 176.094 -0.015 0.000 1.147 82 V CA -1.074 61.217 62.300 -0.015 0.000 0.951 82 V CB 2.310 34.125 31.823 -0.013 0.000 1.031 82 V HN -0.178 nan 8.190 nan 0.000 0.426 83 N N 5.178 123.869 118.700 -0.014 0.000 2.497 83 N HA 0.437 5.186 4.740 0.015 0.000 0.268 83 N C -0.762 174.741 175.510 -0.010 0.000 1.171 83 N CA 0.297 53.339 53.050 -0.013 0.000 0.948 83 N CB 1.169 39.648 38.487 -0.014 0.000 1.069 83 N HN 0.574 nan 8.380 nan 0.000 0.460 84 I N 3.448 124.013 120.570 -0.009 0.000 2.410 84 I HA 0.254 4.434 4.170 0.015 0.000 0.286 84 I C -0.208 175.907 176.117 -0.004 0.000 1.009 84 I CA -0.709 60.587 61.300 -0.007 0.000 1.111 84 I CB 1.494 39.490 38.000 -0.006 0.000 1.262 84 I HN 0.171 nan 8.210 nan 0.000 0.443 85 I N 5.676 126.243 120.570 -0.005 0.000 2.337 85 I HA 0.324 4.503 4.170 0.015 0.000 0.291 85 I C 0.959 177.074 176.117 -0.003 0.000 1.046 85 I CA 0.216 61.514 61.300 -0.003 0.000 1.324 85 I CB 0.359 38.356 38.000 -0.006 0.000 1.409 85 I HN 0.600 nan 8.210 nan 0.000 0.494 86 G N 5.930 114.731 108.800 0.001 0.000 2.642 86 G HA2 0.398 4.367 3.960 0.015 0.000 0.291 86 G HA3 0.398 4.367 3.960 0.015 0.000 0.291 86 G C 0.847 175.748 174.900 0.002 0.000 1.345 86 G CA -0.547 44.555 45.100 0.002 0.000 1.043 86 G HN 0.556 nan 8.290 nan 0.000 0.528 87 R N 0.109 120.611 120.500 0.003 0.000 2.115 87 R HA -0.114 4.235 4.340 0.015 0.000 0.230 87 R C 2.438 178.741 176.300 0.006 0.000 1.111 87 R CA 1.311 57.413 56.100 0.003 0.000 0.976 87 R CB -0.173 30.130 30.300 0.004 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.445 88 N N 1.251 119.957 118.700 0.010 0.000 2.192 88 N HA -0.210 4.539 4.740 0.015 0.000 0.188 88 N C 1.533 177.051 175.510 0.012 0.000 1.013 88 N CA 1.516 54.574 53.050 0.013 0.000 0.863 88 N CB -0.257 38.242 38.487 0.019 0.000 0.990 88 N HN 0.301 nan 8.380 nan 0.000 0.430 89 L N -0.201 121.027 121.223 0.010 0.000 2.357 89 L HA 0.204 4.553 4.340 0.015 0.000 0.211 89 L C 2.480 179.350 176.870 -0.001 0.000 1.075 89 L CA 0.016 54.861 54.840 0.008 0.000 0.830 89 L CB -0.159 41.905 42.059 0.009 0.000 0.996 89 L HN -0.004 nan 8.230 nan 0.000 0.467 90 L N 0.212 121.431 121.223 -0.006 0.000 2.079 90 L HA -0.216 4.133 4.340 0.015 0.000 0.210 90 L C 2.791 179.651 176.870 -0.015 0.000 1.081 90 L CA 2.032 56.861 54.840 -0.017 0.000 0.752 90 L CB -1.071 40.979 42.059 -0.015 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.597 110.954 114.554 -0.005 0.000 2.867 91 T HA -0.219 4.140 4.350 0.015 0.000 0.268 91 T C 1.761 176.462 174.700 0.001 0.000 1.057 91 T CA 0.973 63.072 62.100 -0.002 0.000 1.136 91 T CB -0.243 68.627 68.868 0.003 0.000 0.874 91 T HN 0.383 nan 8.240 nan 0.000 0.466 92 Q N 0.839 120.642 119.800 0.005 0.000 2.167 92 Q HA 0.108 4.457 4.340 0.015 0.000 0.202 92 Q C 2.290 178.300 176.000 0.017 0.000 0.970 92 Q CA 1.300 57.111 55.803 0.014 0.000 0.855 92 Q CB -0.365 28.385 28.738 0.020 0.000 0.911 92 Q HN 0.857 nan 8.270 nan 0.000 0.438 93 I N -4.087 116.480 120.570 -0.005 0.000 3.812 93 I HA 0.355 4.534 4.170 0.015 0.000 0.320 93 I C 0.761 176.845 176.117 -0.056 0.000 1.276 93 I CA 0.476 61.758 61.300 -0.031 0.000 1.164 93 I CB -0.020 37.917 38.000 -0.105 0.000 1.009 93 I HN 0.129 nan 8.210 nan 0.000 0.431 94 G N 1.593 110.377 108.800 -0.026 0.000 2.198 94 G HA2 -0.305 3.665 3.960 0.015 0.000 0.257 94 G HA3 -0.305 3.665 3.960 0.015 0.000 0.257 94 G C 0.181 175.059 174.900 -0.037 0.000 1.042 94 G CA 0.087 45.175 45.100 -0.020 0.000 0.791 94 G HN 0.610 nan 8.290 nan 0.000 0.502 95 C N 2.071 121.344 119.300 -0.044 0.000 2.499 95 C HA 0.794 5.263 4.460 0.015 0.000 0.386 95 C C 1.185 176.162 174.990 -0.021 0.000 1.293 95 C CA 0.678 59.670 59.018 -0.044 0.000 1.884 95 C CB -0.496 27.214 27.740 -0.051 0.000 2.509 95 C HN 1.091 nan 8.230 nan 0.000 0.566 96 T N 4.912 119.458 114.554 -0.014 0.000 2.916 96 T HA 0.617 4.976 4.350 0.015 0.000 0.292 96 T C -0.779 173.928 174.700 0.012 0.000 1.055 96 T CA -0.794 61.306 62.100 -0.001 0.000 1.009 96 T CB 1.066 69.931 68.868 -0.004 0.000 1.118 96 T HN 0.625 nan 8.240 nan 0.000 0.497 97 L N 2.069 123.310 121.223 0.031 0.000 2.307 97 L HA 0.569 4.919 4.340 0.015 0.000 0.282 97 L C -0.446 176.475 176.870 0.085 0.000 1.051 97 L CA -0.836 54.044 54.840 0.067 0.000 0.804 97 L CB 1.166 43.285 42.059 0.099 0.000 1.197 97 L HN 0.761 nan 8.230 nan 0.000 0.431 98 N N 3.155 121.924 118.700 0.115 0.000 2.310 98 N HA 0.714 5.463 4.740 0.015 0.000 0.292 98 N C -1.185 174.444 175.510 0.199 0.000 1.049 98 N CA -0.500 52.594 53.050 0.074 0.000 0.849 98 N CB 2.004 40.508 38.487 0.028 0.000 1.532 98 N HN 0.422 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574