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 3b7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.732 120.541 119.800 0.014 0.000 2.325 2 Q HA 0.657 4.996 4.340 -0.001 0.000 0.262 2 Q C -1.115 174.892 176.000 0.011 0.000 0.968 2 Q CA -0.638 55.171 55.803 0.009 0.000 0.877 2 Q CB 0.889 29.635 28.738 0.014 0.000 1.253 2 Q HN 0.372 nan 8.270 nan 0.000 0.448 3 I N 4.032 124.603 120.570 0.001 0.000 2.362 3 I HA 0.263 4.432 4.170 -0.001 0.000 0.289 3 I C 0.411 176.521 176.117 -0.012 0.000 0.994 3 I CA -0.628 60.674 61.300 0.004 0.000 1.158 3 I CB 1.840 39.838 38.000 -0.003 0.000 1.315 3 I HN 0.700 nan 8.210 nan 0.000 0.451 4 T N 3.564 118.120 114.554 0.004 0.000 2.847 4 T HA 0.494 4.843 4.350 -0.001 0.000 0.279 4 T C 0.393 175.049 174.700 -0.074 0.000 0.984 4 T CA -0.627 61.440 62.100 -0.055 0.000 0.988 4 T CB 1.372 70.233 68.868 -0.011 0.000 1.040 4 T HN 0.469 nan 8.240 nan 0.000 0.528 5 L N -0.103 120.990 121.223 -0.216 0.000 3.066 5 L HA 0.331 4.670 4.340 -0.001 0.000 0.265 5 L C 1.006 177.813 176.870 -0.106 0.000 1.232 5 L CA -0.548 54.202 54.840 -0.150 0.000 1.031 5 L CB -0.161 41.787 42.059 -0.184 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 0.649 121.942 121.300 -0.011 0.000 2.392 6 W HA -0.060 4.599 4.660 -0.002 0.000 0.279 6 W C 1.228 177.740 176.519 -0.011 0.000 1.225 6 W CA 0.362 57.700 57.345 -0.011 0.000 1.233 6 W CB 0.320 29.775 29.460 -0.007 0.000 1.122 6 W HN -0.060 nan 8.180 nan 0.000 0.561 7 K N 0.171 120.694 120.400 0.206 0.000 2.350 7 K HA 0.358 4.677 4.320 -0.001 0.000 0.241 7 K C -0.193 176.444 176.600 0.061 0.000 0.994 7 K CA -1.137 55.220 56.287 0.116 0.000 0.839 7 K CB 1.201 33.760 32.500 0.098 0.000 1.244 7 K HN -0.243 nan 8.250 nan 0.000 0.443 8 R N 2.228 122.752 120.500 0.039 0.000 2.538 8 R HA 0.040 4.379 4.340 -0.001 0.000 0.282 8 R C -1.893 174.416 176.300 0.016 0.000 1.009 8 R CA -1.040 55.071 56.100 0.018 0.000 1.063 8 R CB -0.065 30.242 30.300 0.011 0.000 0.945 8 R HN 0.243 nan 8.270 nan 0.000 0.414 9 P HA 0.092 nan 4.420 nan 0.000 0.252 9 P C -0.750 176.550 177.300 0.000 0.000 1.727 9 P CA 0.159 63.260 63.100 0.002 0.000 1.134 9 P CB 0.117 31.810 31.700 -0.011 0.000 1.876 10 L N 3.450 124.677 121.223 0.006 0.000 2.307 10 L HA 0.552 4.892 4.340 -0.001 0.000 0.282 10 L C 0.805 177.679 176.870 0.006 0.000 1.051 10 L CA -0.897 53.945 54.840 0.005 0.000 0.804 10 L CB 1.697 43.760 42.059 0.006 0.000 1.197 10 L HN 0.128 nan 8.230 nan 0.000 0.431 11 V N -0.868 119.048 119.914 0.004 0.000 3.102 11 V HA 0.620 4.739 4.120 -0.001 0.000 0.312 11 V C -0.139 175.959 176.094 0.008 0.000 1.135 11 V CA -0.653 61.651 62.300 0.008 0.000 1.022 11 V CB 1.895 33.723 31.823 0.008 0.000 1.056 11 V HN 0.632 nan 8.190 nan 0.000 0.436 12 T N 3.992 118.553 114.554 0.012 0.000 2.856 12 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 12 T C -0.023 174.684 174.700 0.013 0.000 0.980 12 T CA 0.093 62.199 62.100 0.010 0.000 1.091 12 T CB 0.622 69.496 68.868 0.011 0.000 0.936 12 T HN 0.966 nan 8.240 nan 0.000 0.503 13 I N -0.343 120.231 120.570 0.007 0.000 2.846 13 I HA 0.756 4.926 4.170 -0.001 0.000 0.307 13 I C -0.701 175.417 176.117 0.002 0.000 1.053 13 I CA -1.208 60.096 61.300 0.007 0.000 1.050 13 I CB 2.200 40.201 38.000 0.002 0.000 1.239 13 I HN 0.350 nan 8.210 nan 0.000 0.439 14 K N 5.353 125.754 120.400 0.002 0.000 2.413 14 K HA 0.680 5.000 4.320 -0.001 0.000 0.257 14 K C -1.868 174.726 176.600 -0.010 0.000 0.946 14 K CA -0.699 55.586 56.287 -0.004 0.000 0.823 14 K CB 2.129 34.628 32.500 -0.002 0.000 1.109 14 K HN 0.835 nan 8.250 nan 0.000 0.427 15 I N 2.379 122.937 120.570 -0.020 0.000 2.644 15 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 15 I C 0.337 176.429 176.117 -0.043 0.000 1.180 15 I CA 0.051 61.332 61.300 -0.031 0.000 1.040 15 I CB 1.832 39.810 38.000 -0.037 0.000 1.255 15 I HN 0.878 nan 8.210 nan 0.000 0.422 16 G N 4.619 113.390 108.800 -0.049 0.000 2.283 16 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.280 16 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.280 16 G C 1.056 175.933 174.900 -0.038 0.000 1.029 16 G CA 0.593 45.660 45.100 -0.055 0.000 0.840 16 G HN 2.107 nan 8.290 nan 0.000 0.505 17 G N -2.103 106.682 108.800 -0.027 0.000 2.184 17 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 17 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 17 G C 0.231 175.120 174.900 -0.019 0.000 0.975 17 G CA 1.151 46.239 45.100 -0.019 0.000 0.642 17 G HN 1.198 nan 8.290 nan 0.000 0.536 18 Q N -0.418 119.368 119.800 -0.023 0.000 2.282 18 Q HA 0.687 5.026 4.340 -0.001 0.000 0.260 18 Q C 0.176 176.166 176.000 -0.017 0.000 0.964 18 Q CA -0.774 55.017 55.803 -0.021 0.000 0.880 18 Q CB 1.846 30.568 28.738 -0.027 0.000 1.286 18 Q HN 0.348 nan 8.270 nan 0.000 0.445 19 L N 2.459 123.674 121.223 -0.012 0.000 2.305 19 L HA 0.445 4.784 4.340 -0.001 0.000 0.281 19 L C -0.070 176.794 176.870 -0.010 0.000 1.085 19 L CA -0.060 54.774 54.840 -0.009 0.000 0.813 19 L CB 0.460 42.516 42.059 -0.005 0.000 1.157 19 L HN 0.442 nan 8.230 nan 0.000 0.436 20 K N 1.946 122.341 120.400 -0.009 0.000 2.480 20 K HA 0.385 4.704 4.320 -0.001 0.000 0.258 20 K C -1.180 175.417 176.600 -0.006 0.000 0.990 20 K CA -0.894 55.387 56.287 -0.010 0.000 0.857 20 K CB 2.711 35.202 32.500 -0.015 0.000 1.384 20 K HN 0.471 nan 8.250 nan 0.000 0.446 21 E N 1.037 121.234 120.200 -0.005 0.000 2.249 21 E HA 0.548 4.897 4.350 -0.001 0.000 0.280 21 E C -1.522 175.075 176.600 -0.005 0.000 1.016 21 E CA -0.552 55.846 56.400 -0.003 0.000 0.830 21 E CB 1.274 30.973 29.700 -0.002 0.000 1.081 21 E HN 0.614 nan 8.360 nan 0.000 0.395 22 A N 4.023 126.841 122.820 -0.004 0.000 2.539 22 A HA 0.475 4.794 4.320 -0.001 0.000 0.296 22 A C -1.696 175.885 177.584 -0.006 0.000 1.073 22 A CA -0.799 51.234 52.037 -0.006 0.000 0.700 22 A CB 1.350 20.346 19.000 -0.007 0.000 1.296 22 A HN 0.592 nan 8.150 nan 0.000 0.405 23 L N 1.699 122.917 121.223 -0.008 0.000 2.276 23 L HA 0.495 4.834 4.340 -0.001 0.000 0.286 23 L C -0.610 176.253 176.870 -0.013 0.000 1.061 23 L CA -0.175 54.659 54.840 -0.010 0.000 0.807 23 L CB 0.541 42.593 42.059 -0.012 0.000 1.177 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.162 126.376 121.223 -0.015 0.000 2.385 24 L HA 0.242 4.581 4.340 -0.001 0.000 0.281 24 L C -0.374 176.483 176.870 -0.021 0.000 1.106 24 L CA 0.012 54.840 54.840 -0.019 0.000 0.856 24 L CB 0.183 42.228 42.059 -0.023 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 2.102 122.490 120.400 -0.021 0.000 2.438 25 D HA 0.097 4.736 4.640 -0.001 0.000 0.257 25 D C 1.214 177.501 176.300 -0.022 0.000 1.148 25 D CA -0.374 53.612 54.000 -0.023 0.000 0.902 25 D CB 1.351 42.138 40.800 -0.022 0.000 1.062 25 D HN 0.569 nan 8.370 nan 0.000 0.518 26 T N -0.441 114.098 114.554 -0.024 0.000 3.051 26 T HA 0.010 4.359 4.350 -0.001 0.000 0.269 26 T C 1.693 176.380 174.700 -0.021 0.000 1.127 26 T CA 0.686 62.774 62.100 -0.021 0.000 1.107 26 T CB 0.081 68.936 68.868 -0.020 0.000 0.898 26 T HN 0.285 nan 8.240 nan 0.000 0.517 27 G N 0.606 109.390 108.800 -0.026 0.000 2.985 27 G HA2 0.490 4.449 3.960 -0.001 0.000 0.209 27 G HA3 0.490 4.449 3.960 -0.001 0.000 0.209 27 G C 0.448 175.332 174.900 -0.027 0.000 1.165 27 G CA 0.017 45.101 45.100 -0.028 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.478 123.284 122.820 -0.023 0.000 2.260 28 A HA 0.524 4.844 4.320 -0.001 0.000 0.314 28 A C 0.696 178.272 177.584 -0.013 0.000 1.257 28 A CA -0.486 51.538 52.037 -0.022 0.000 0.871 28 A CB 0.822 19.809 19.000 -0.021 0.000 1.166 28 A HN 0.050 nan 8.150 nan 0.000 0.522 29 D N 0.949 121.343 120.400 -0.010 0.000 2.144 29 D HA -0.045 4.594 4.640 -0.001 0.000 0.200 29 D C -0.072 176.231 176.300 0.005 0.000 0.978 29 D CA 1.534 55.533 54.000 -0.001 0.000 0.833 29 D CB 0.247 41.049 40.800 0.004 0.000 0.961 29 D HN 0.612 nan 8.370 nan 0.000 0.470 30 D N -0.567 119.835 120.400 0.004 0.000 2.419 30 D HA 0.257 4.897 4.640 -0.001 0.000 0.234 30 D C -0.359 175.946 176.300 0.008 0.000 1.014 30 D CA -0.339 53.669 54.000 0.012 0.000 0.919 30 D CB 1.717 42.528 40.800 0.019 0.000 1.366 30 D HN -0.275 nan 8.370 nan 0.000 0.490 31 T N 0.589 115.153 114.554 0.015 0.000 2.767 31 T HA 0.464 4.813 4.350 -0.001 0.000 0.288 31 T C -0.141 174.568 174.700 0.016 0.000 0.963 31 T CA -0.455 61.652 62.100 0.012 0.000 1.019 31 T CB 0.864 69.740 68.868 0.015 0.000 0.923 31 T HN 0.052 nan 8.240 nan 0.000 0.468 32 V N 5.295 125.213 119.914 0.006 0.000 2.525 32 V HA 0.514 4.633 4.120 -0.001 0.000 0.299 32 V C -0.663 175.429 176.094 -0.003 0.000 1.034 32 V CA -0.960 61.344 62.300 0.006 0.000 0.863 32 V CB 1.648 33.471 31.823 -0.001 0.000 0.999 32 V HN 0.708 nan 8.190 nan 0.000 0.423 33 I N 3.302 123.869 120.570 -0.004 0.000 2.603 33 I HA 0.434 4.603 4.170 -0.001 0.000 0.300 33 I C 0.658 176.763 176.117 -0.021 0.000 1.017 33 I CA -0.681 60.609 61.300 -0.017 0.000 1.098 33 I CB 2.113 40.097 38.000 -0.027 0.000 1.279 33 I HN 0.907 nan 8.210 nan 0.000 0.437 34 E N 4.645 124.831 120.200 -0.024 0.000 2.442 34 E HA 0.012 4.361 4.350 -0.001 0.000 0.260 34 E C -0.558 176.020 176.600 -0.036 0.000 1.148 34 E CA -0.469 55.915 56.400 -0.026 0.000 0.976 34 E CB 0.587 30.273 29.700 -0.023 0.000 0.967 34 E HN 0.338 nan 8.360 nan 0.000 0.454 35 E N 1.575 121.753 120.200 -0.036 0.000 2.558 35 E HA -0.011 4.339 4.350 -0.001 0.000 0.255 35 E C 0.174 176.742 176.600 -0.052 0.000 0.968 35 E CA 0.855 57.227 56.400 -0.047 0.000 0.939 35 E CB 0.155 29.830 29.700 -0.042 0.000 0.921 35 E HN 0.502 nan 8.360 nan 0.000 0.477 36 M N -0.937 118.620 119.600 -0.072 0.000 2.833 36 M HA 0.347 4.826 4.480 -0.001 0.000 0.270 36 M C -0.863 175.369 176.300 -0.112 0.000 1.209 36 M CA -1.007 54.244 55.300 -0.082 0.000 0.826 36 M CB 1.782 34.329 32.600 -0.089 0.000 1.657 36 M HN 0.189 nan 8.290 nan 0.000 0.492 37 S N 1.303 116.940 115.700 -0.104 0.000 2.554 37 S HA 0.843 5.312 4.470 -0.001 0.000 0.278 37 S C -0.741 173.733 174.600 -0.210 0.000 1.242 37 S CA -0.682 57.447 58.200 -0.118 0.000 1.051 37 S CB 1.026 64.196 63.200 -0.049 0.000 0.986 37 S HN 0.686 nan 8.310 nan 0.000 0.502 38 L N 2.412 123.421 121.223 -0.357 0.000 2.371 38 L HA 0.631 4.970 4.340 -0.001 0.000 0.262 38 L C -2.252 174.511 176.870 -0.178 0.000 1.006 38 L CA -2.382 52.194 54.840 -0.439 0.000 0.818 38 L CB 2.413 43.899 42.059 -0.955 0.000 1.354 38 L HN 0.568 nan 8.230 nan 0.000 0.415 39 P HA 0.440 nan 4.420 nan 0.000 0.277 39 P C -0.039 177.377 177.300 0.193 0.000 1.240 39 P CA 0.209 63.353 63.100 0.073 0.000 0.798 39 P CB 1.429 33.152 31.700 0.037 0.000 0.979 40 G N 1.251 110.180 108.800 0.215 0.000 2.660 40 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.247 40 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.247 40 G C -0.657 174.412 174.900 0.283 0.000 1.328 40 G CA -0.897 44.331 45.100 0.213 0.000 0.884 40 G HN 0.701 nan 8.290 nan 0.000 0.531 41 R N -0.005 120.588 120.500 0.154 0.000 2.641 41 R HA 0.442 4.781 4.340 -0.001 0.000 0.269 41 R C 0.385 176.701 176.300 0.026 0.000 1.074 41 R CA 0.678 56.790 56.100 0.019 0.000 1.133 41 R CB 0.659 30.928 30.300 -0.051 0.000 1.029 41 R HN 0.836 nan 8.270 nan 0.000 0.488 42 W N 0.599 121.754 121.300 -0.241 0.000 3.047 42 W HA 0.548 5.208 4.660 0.000 0.000 0.341 42 W C -1.297 175.071 176.519 -0.251 0.000 1.225 42 W CA -1.064 56.009 57.345 -0.453 0.000 1.150 42 W CB 0.963 29.798 29.460 -1.042 0.000 1.470 42 W HN 0.484 nan 8.180 nan 0.000 0.578 43 K N 0.951 121.430 120.400 0.131 0.000 2.477 43 K HA 0.603 4.923 4.320 -0.001 0.000 0.255 43 K C -2.970 173.817 176.600 0.312 0.000 0.952 43 K CA -1.859 54.467 56.287 0.065 0.000 0.826 43 K CB 2.574 35.054 32.500 -0.033 0.000 1.331 43 K HN -0.011 nan 8.250 nan 0.000 0.437 44 P HA 0.152 nan 4.420 nan 0.000 0.275 44 P C -1.311 176.062 177.300 0.121 0.000 1.228 44 P CA -0.241 63.003 63.100 0.239 0.000 0.786 44 P CB 0.929 32.752 31.700 0.205 0.000 0.927 45 K N 1.978 122.438 120.400 0.100 0.000 2.527 45 K HA 0.522 4.841 4.320 -0.001 0.000 0.260 45 K C -1.015 175.638 176.600 0.089 0.000 0.937 45 K CA -0.727 55.609 56.287 0.082 0.000 0.826 45 K CB 1.769 34.316 32.500 0.079 0.000 1.359 45 K HN 0.407 nan 8.250 nan 0.000 0.434 46 M N 5.258 124.922 119.600 0.106 0.000 2.336 46 M HA 0.470 4.949 4.480 -0.001 0.000 0.342 46 M C -0.335 176.130 176.300 0.274 0.000 1.128 46 M CA -0.963 54.443 55.300 0.176 0.000 1.016 46 M CB 1.319 33.985 32.600 0.111 0.000 1.665 46 M HN 0.543 nan 8.290 nan 0.000 0.445 47 I N -0.681 120.055 120.570 0.276 0.000 2.730 47 I HA 1.034 5.203 4.170 -0.001 0.000 0.298 47 I C -0.494 175.544 176.117 -0.132 0.000 1.089 47 I CA -0.705 60.675 61.300 0.134 0.000 1.041 47 I CB 2.332 40.353 38.000 0.035 0.000 1.235 47 I HN 0.672 nan 8.210 nan 0.000 0.423 48 G N 1.841 110.306 108.800 -0.558 0.000 2.658 48 G HA2 0.869 4.829 3.960 -0.001 0.000 0.292 48 G HA3 0.869 4.829 3.960 -0.001 0.000 0.292 48 G C -0.872 173.679 174.900 -0.581 0.000 1.320 48 G CA -0.569 43.806 45.100 -1.207 0.000 0.933 48 G HN 1.188 nan 8.290 nan 0.000 0.476 49 G N -1.199 107.306 108.800 -0.492 0.000 2.435 49 G HA2 0.423 4.382 3.960 -0.001 0.000 0.296 49 G HA3 0.423 4.382 3.960 -0.001 0.000 0.296 49 G C -0.973 173.818 174.900 -0.181 0.000 1.240 49 G CA -0.938 44.011 45.100 -0.252 0.000 0.872 49 G HN 0.722 nan 8.290 nan 0.000 0.480 50 I N 1.751 122.254 120.570 -0.112 0.000 2.683 50 I HA 0.285 4.455 4.170 -0.001 0.000 0.286 50 I C 1.610 177.687 176.117 -0.066 0.000 1.175 50 I CA 2.152 63.408 61.300 -0.072 0.000 1.429 50 I CB 0.701 38.671 38.000 -0.051 0.000 1.371 50 I HN 1.451 nan 8.210 nan 0.000 0.569 51 G N 3.569 112.343 108.800 -0.043 0.000 2.217 51 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.246 51 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.246 51 G C 0.530 175.424 174.900 -0.010 0.000 0.990 51 G CA -0.169 44.918 45.100 -0.022 0.000 0.627 51 G HN 1.567 nan 8.290 nan 0.000 0.522 52 G N -1.330 107.443 108.800 -0.044 0.000 2.378 52 G HA2 0.370 4.329 3.960 -0.001 0.000 0.198 52 G HA3 0.370 4.329 3.960 -0.001 0.000 0.198 52 G C -0.530 174.299 174.900 -0.118 0.000 1.223 52 G CA -0.130 44.989 45.100 0.031 0.000 1.088 52 G HN 1.138 nan 8.290 nan 0.000 0.530 53 F N 0.764 120.715 119.950 0.002 0.000 2.507 53 F HA 0.824 5.350 4.527 -0.001 0.000 0.327 53 F C 0.969 176.770 175.800 0.002 0.000 1.068 53 F CA -0.375 57.627 58.000 0.003 0.000 0.965 53 F CB 1.890 40.892 39.000 0.005 0.000 1.192 53 F HN 0.662 nan 8.300 nan 0.000 0.476 54 I N -0.827 119.848 120.570 0.175 0.000 2.785 54 I HA 0.590 4.759 4.170 -0.001 0.000 0.302 54 I C -1.160 175.027 176.117 0.116 0.000 1.069 54 I CA -1.148 60.217 61.300 0.109 0.000 1.045 54 I CB 2.223 40.250 38.000 0.046 0.000 1.236 54 I HN 0.444 nan 8.210 nan 0.000 0.429 55 K N 3.822 124.268 120.400 0.075 0.000 2.201 55 K HA 0.647 4.966 4.320 -0.001 0.000 0.278 55 K C -0.758 175.859 176.600 0.029 0.000 1.027 55 K CA -0.581 55.741 56.287 0.059 0.000 0.909 55 K CB 1.403 33.930 32.500 0.046 0.000 1.062 55 K HN 0.651 nan 8.250 nan 0.000 0.465 56 V N 0.699 120.631 119.914 0.029 0.000 3.102 56 V HA 0.622 4.742 4.120 -0.001 0.000 0.312 56 V C -0.926 175.149 176.094 -0.030 0.000 1.135 56 V CA -1.262 61.035 62.300 -0.004 0.000 1.022 56 V CB 1.830 33.666 31.823 0.022 0.000 1.056 56 V HN 0.738 nan 8.190 nan 0.000 0.436 57 R N 1.559 121.995 120.500 -0.107 0.000 2.294 57 R HA 0.475 4.814 4.340 -0.001 0.000 0.319 57 R C -0.639 175.633 176.300 -0.047 0.000 0.984 57 R CA -0.439 55.541 56.100 -0.200 0.000 0.861 57 R CB 1.716 31.607 30.300 -0.681 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.469 123.272 119.800 0.005 0.000 2.331 58 Q HA 0.197 4.537 4.340 -0.001 0.000 0.257 58 Q C -1.458 174.529 176.000 -0.022 0.000 0.957 58 Q CA -0.446 55.386 55.803 0.049 0.000 0.923 58 Q CB 0.715 29.495 28.738 0.070 0.000 1.212 58 Q HN 0.517 nan 8.270 nan 0.000 0.443 59 Y N 2.575 122.946 120.300 0.119 0.000 2.335 59 Y HA 0.309 4.858 4.550 -0.001 0.000 0.338 59 Y C -0.124 175.823 175.900 0.078 0.000 0.977 59 Y CA -0.766 57.406 58.100 0.119 0.000 1.114 59 Y CB 1.401 39.915 38.460 0.090 0.000 1.182 59 Y HN 0.576 nan 8.280 nan 0.000 0.463 60 D N 2.068 122.587 120.400 0.199 0.000 2.332 60 D HA 0.195 4.834 4.640 -0.001 0.000 0.252 60 D C -0.379 175.991 176.300 0.118 0.000 1.050 60 D CA -0.427 53.650 54.000 0.128 0.000 0.970 60 D CB 1.171 42.021 40.800 0.084 0.000 1.141 60 D HN 0.569 nan 8.370 nan 0.000 0.485 61 Q N -0.212 119.637 119.800 0.082 0.000 2.452 61 Q HA -0.163 4.177 4.340 -0.001 0.000 0.318 61 Q C -0.661 175.376 176.000 0.062 0.000 1.386 61 Q CA 0.351 56.192 55.803 0.063 0.000 0.872 61 Q CB -0.832 27.939 28.738 0.055 0.000 1.151 61 Q HN 0.332 nan 8.270 nan 0.000 0.417 62 I N 1.162 121.768 120.570 0.061 0.000 2.392 62 I HA 0.389 4.558 4.170 -0.001 0.000 0.295 62 I C 0.793 176.924 176.117 0.024 0.000 0.985 62 I CA -0.652 60.671 61.300 0.038 0.000 1.221 62 I CB 1.288 39.308 38.000 0.033 0.000 1.366 62 I HN 0.179 nan 8.210 nan 0.000 0.467 63 I N 6.618 127.196 120.570 0.014 0.000 2.396 63 I HA 0.428 4.597 4.170 -0.001 0.000 0.292 63 I C -0.047 176.073 176.117 0.005 0.000 0.999 63 I CA -0.321 60.987 61.300 0.013 0.000 1.310 63 I CB 1.193 39.200 38.000 0.012 0.000 1.404 63 I HN 0.298 nan 8.210 nan 0.000 0.496 64 I N 4.904 125.480 120.570 0.011 0.000 2.619 64 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 64 I C -0.447 175.682 176.117 0.020 0.000 1.100 64 I CA -0.662 60.644 61.300 0.009 0.000 1.043 64 I CB 2.390 40.395 38.000 0.008 0.000 1.239 64 I HN 0.584 nan 8.210 nan 0.000 0.420 65 E N 6.220 126.431 120.200 0.018 0.000 2.146 65 E HA 0.507 4.856 4.350 -0.001 0.000 0.282 65 E C -1.261 175.362 176.600 0.039 0.000 0.989 65 E CA -0.563 55.856 56.400 0.032 0.000 0.799 65 E CB 1.305 31.018 29.700 0.021 0.000 1.088 65 E HN 0.427 nan 8.360 nan 0.000 0.397 66 I N 3.574 124.182 120.570 0.064 0.000 2.382 66 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 66 I C 0.422 176.592 176.117 0.089 0.000 1.007 66 I CA -0.350 60.982 61.300 0.053 0.000 1.142 66 I CB 1.585 39.601 38.000 0.027 0.000 1.289 66 I HN 0.736 nan 8.210 nan 0.000 0.453 67 A N 4.892 127.755 122.820 0.070 0.000 2.704 67 A HA -0.106 4.213 4.320 -0.001 0.000 0.299 67 A C 1.496 179.179 177.584 0.165 0.000 1.507 67 A CA 1.006 53.099 52.037 0.094 0.000 0.776 67 A CB -1.830 17.216 19.000 0.075 0.000 1.027 67 A HN 1.793 nan 8.150 nan 0.000 0.475 68 G N -2.550 106.314 108.800 0.107 0.000 2.176 68 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.253 68 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.253 68 G C -0.116 174.779 174.900 -0.008 0.000 0.979 68 G CA 0.923 46.049 45.100 0.044 0.000 0.641 68 G HN 1.720 nan 8.290 nan 0.000 0.530 69 H N 0.769 119.840 119.070 0.001 0.000 2.504 69 H HA 0.592 5.148 4.556 -0.001 0.000 0.322 69 H C 0.330 175.659 175.328 0.002 0.000 1.055 69 H CA -0.334 55.715 56.048 0.002 0.000 1.231 69 H CB 1.057 30.821 29.762 0.003 0.000 1.417 69 H HN 0.240 nan 8.280 nan 0.000 0.472 70 K N 1.963 122.413 120.400 0.084 0.000 2.218 70 K HA 0.719 5.038 4.320 -0.001 0.000 0.276 70 K C -0.522 176.115 176.600 0.060 0.000 1.022 70 K CA -0.540 55.780 56.287 0.054 0.000 0.946 70 K CB 1.281 33.795 32.500 0.024 0.000 1.000 70 K HN 0.659 nan 8.250 nan 0.000 0.468 71 A N 2.842 125.689 122.820 0.045 0.000 2.587 71 A HA 0.700 5.019 4.320 -0.001 0.000 0.293 71 A C -1.582 176.020 177.584 0.029 0.000 1.087 71 A CA -0.755 51.304 52.037 0.038 0.000 0.692 71 A CB 1.149 20.171 19.000 0.036 0.000 1.291 71 A HN 0.753 nan 8.150 nan 0.000 0.407 72 I N 0.303 120.889 120.570 0.027 0.000 2.647 72 I HA 0.796 4.965 4.170 -0.001 0.000 0.295 72 I C 0.132 176.267 176.117 0.030 0.000 1.078 72 I CA 0.191 61.508 61.300 0.027 0.000 1.048 72 I CB 2.224 40.240 38.000 0.026 0.000 1.239 72 I HN 1.266 nan 8.210 nan 0.000 0.421 73 G N 3.395 112.216 108.800 0.035 0.000 2.325 73 G HA2 0.198 4.157 3.960 -0.001 0.000 0.295 73 G HA3 0.198 4.157 3.960 -0.001 0.000 0.295 73 G C -1.369 173.562 174.900 0.053 0.000 1.274 73 G CA -0.612 44.511 45.100 0.039 0.000 0.857 73 G HN 0.474 nan 8.290 nan 0.000 0.499 74 T N 0.294 114.882 114.554 0.056 0.000 2.884 74 T HA 0.525 4.875 4.350 -0.001 0.000 0.298 74 T C -0.130 174.616 174.700 0.076 0.000 0.998 74 T CA 0.026 62.172 62.100 0.076 0.000 1.124 74 T CB 1.268 70.177 68.868 0.068 0.000 0.931 74 T HN 0.625 nan 8.240 nan 0.000 0.531 75 V N 4.981 124.960 119.914 0.108 0.000 2.588 75 V HA 0.452 4.572 4.120 -0.001 0.000 0.304 75 V C -0.238 175.944 176.094 0.147 0.000 1.042 75 V CA -0.918 61.438 62.300 0.094 0.000 0.877 75 V CB 1.742 33.598 31.823 0.056 0.000 0.996 75 V HN 0.708 nan 8.190 nan 0.000 0.425 76 L N 4.780 126.063 121.223 0.100 0.000 2.309 76 L HA 0.715 5.054 4.340 -0.001 0.000 0.282 76 L C -0.694 176.223 176.870 0.079 0.000 1.036 76 L CA -0.781 54.119 54.840 0.101 0.000 0.806 76 L CB 1.788 43.884 42.059 0.062 0.000 1.220 76 L HN 0.331 nan 8.230 nan 0.000 0.429 77 V N 1.854 121.820 119.914 0.087 0.000 2.487 77 V HA 0.936 5.055 4.120 -0.001 0.000 0.298 77 V C 0.289 176.377 176.094 -0.011 0.000 1.028 77 V CA -0.253 62.067 62.300 0.033 0.000 0.860 77 V CB 1.402 33.255 31.823 0.050 0.000 0.991 77 V HN 1.016 nan 8.190 nan 0.000 0.427 78 G N 4.937 113.725 108.800 -0.020 0.000 2.340 78 G HA2 0.464 4.423 3.960 -0.001 0.000 0.299 78 G HA3 0.464 4.423 3.960 -0.001 0.000 0.299 78 G C -3.159 171.729 174.900 -0.021 0.000 1.291 78 G CA -0.548 44.536 45.100 -0.028 0.000 0.841 78 G HN 0.387 nan 8.290 nan 0.000 0.500 79 P HA 0.187 nan 4.420 nan 0.000 0.225 79 P C 0.276 177.570 177.300 -0.010 0.000 1.768 79 P CA 0.289 63.381 63.100 -0.013 0.000 0.943 79 P CB -0.155 31.540 31.700 -0.008 0.000 1.936 80 T N 1.923 116.469 114.554 -0.013 0.000 2.910 80 T HA 0.271 4.620 4.350 -0.001 0.000 0.293 80 T C -1.081 173.610 174.700 -0.014 0.000 1.015 80 T CA -1.739 60.352 62.100 -0.014 0.000 1.094 80 T CB 0.562 69.421 68.868 -0.015 0.000 0.968 80 T HN 0.080 nan 8.240 nan 0.000 0.521 81 P HA 0.187 nan 4.420 nan 0.000 0.236 81 P C -0.413 176.879 177.300 -0.013 0.000 1.177 81 P CA 0.223 63.316 63.100 -0.013 0.000 0.773 81 P CB 0.232 31.924 31.700 -0.013 0.000 0.878 82 V N 0.411 120.316 119.914 -0.014 0.000 2.932 82 V HA 0.227 4.347 4.120 -0.001 0.000 0.307 82 V C -0.475 175.611 176.094 -0.014 0.000 1.147 82 V CA -1.051 61.241 62.300 -0.013 0.000 0.951 82 V CB 2.140 33.956 31.823 -0.013 0.000 1.031 82 V HN -0.097 nan 8.190 nan 0.000 0.426 83 N N 3.473 122.166 118.700 -0.013 0.000 2.475 83 N HA 0.463 5.202 4.740 -0.001 0.000 0.267 83 N C -0.793 174.709 175.510 -0.012 0.000 1.169 83 N CA 0.191 53.234 53.050 -0.013 0.000 0.947 83 N CB 1.290 39.769 38.487 -0.013 0.000 1.061 83 N HN 0.558 nan 8.380 nan 0.000 0.466 84 I N 3.064 123.627 120.570 -0.012 0.000 2.436 84 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 84 I C -0.298 175.813 176.117 -0.009 0.000 1.010 84 I CA -0.730 60.563 61.300 -0.012 0.000 1.098 84 I CB 1.667 39.658 38.000 -0.015 0.000 1.266 84 I HN 0.172 nan 8.210 nan 0.000 0.434 85 I N 5.607 126.172 120.570 -0.010 0.000 2.297 85 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 85 I C 0.851 176.962 176.117 -0.010 0.000 1.033 85 I CA 0.028 61.323 61.300 -0.008 0.000 1.253 85 I CB 0.482 38.477 38.000 -0.009 0.000 1.396 85 I HN 0.611 nan 8.210 nan 0.000 0.476 86 G N 5.756 114.553 108.800 -0.005 0.000 2.557 86 G HA2 0.407 4.366 3.960 -0.001 0.000 0.302 86 G HA3 0.407 4.366 3.960 -0.001 0.000 0.302 86 G C 0.833 175.730 174.900 -0.004 0.000 1.311 86 G CA -0.547 44.549 45.100 -0.006 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.108 120.606 120.500 -0.004 0.000 2.152 87 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 87 R C 2.319 178.620 176.300 0.002 0.000 1.117 87 R CA 1.308 57.406 56.100 -0.003 0.000 0.981 87 R CB -0.117 30.182 30.300 -0.001 0.000 0.870 87 R HN 0.691 nan 8.270 nan 0.000 0.451 88 N N 1.168 119.872 118.700 0.007 0.000 2.289 88 N HA -0.181 4.558 4.740 -0.001 0.000 0.184 88 N C 1.461 176.977 175.510 0.011 0.000 1.016 88 N CA 1.366 54.423 53.050 0.012 0.000 0.872 88 N CB -0.139 38.359 38.487 0.018 0.000 0.973 88 N HN 0.302 nan 8.380 nan 0.000 0.433 89 L N -0.277 120.951 121.223 0.008 0.000 2.470 89 L HA 0.238 4.577 4.340 -0.001 0.000 0.219 89 L C 2.321 179.189 176.870 -0.003 0.000 1.071 89 L CA -0.038 54.806 54.840 0.007 0.000 0.850 89 L CB -0.068 41.996 42.059 0.009 0.000 1.040 89 L HN -0.030 nan 8.230 nan 0.000 0.475 90 L N 0.203 121.420 121.223 -0.010 0.000 2.083 90 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 90 L C 2.804 179.662 176.870 -0.021 0.000 1.083 90 L CA 1.916 56.743 54.840 -0.022 0.000 0.752 90 L CB -0.988 41.057 42.059 -0.022 0.000 0.899 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.653 110.896 114.554 -0.009 0.000 2.833 91 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 91 T C 1.814 176.513 174.700 -0.002 0.000 1.054 91 T CA 0.823 62.920 62.100 -0.005 0.000 1.135 91 T CB -0.215 68.654 68.868 0.001 0.000 0.869 91 T HN 0.250 nan 8.240 nan 0.000 0.466 92 Q N 1.220 121.022 119.800 0.003 0.000 2.297 92 Q HA 0.160 4.500 4.340 -0.001 0.000 0.204 92 Q C 2.328 178.339 176.000 0.018 0.000 0.962 92 Q CA 0.913 56.724 55.803 0.014 0.000 0.879 92 Q CB -0.353 28.397 28.738 0.020 0.000 0.947 92 Q HN 0.908 nan 8.270 nan 0.000 0.462 93 I N -4.399 116.166 120.570 -0.009 0.000 3.928 93 I HA 0.399 4.568 4.170 -0.001 0.000 0.335 93 I C 0.767 176.840 176.117 -0.073 0.000 1.325 93 I CA 0.465 61.741 61.300 -0.039 0.000 1.107 93 I CB 0.058 37.976 38.000 -0.136 0.000 1.014 93 I HN 0.088 nan 8.210 nan 0.000 0.400 94 G N 1.884 110.662 108.800 -0.035 0.000 2.160 94 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.244 94 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.244 94 G C 0.341 175.214 174.900 -0.044 0.000 1.022 94 G CA 0.023 45.106 45.100 -0.028 0.000 0.741 94 G HN 0.942 nan 8.290 nan 0.000 0.508 95 A N 0.242 123.030 122.820 -0.054 0.000 2.440 95 A HA 0.772 5.092 4.320 -0.001 0.000 0.251 95 A C 0.848 178.417 177.584 -0.026 0.000 1.089 95 A CA 1.138 53.144 52.037 -0.051 0.000 0.779 95 A CB 0.411 19.378 19.000 -0.055 0.000 1.022 95 A HN 1.863 nan 8.150 nan 0.000 0.492 96 T N 0.324 114.867 114.554 -0.019 0.000 2.906 96 T HA 0.665 5.015 4.350 -0.001 0.000 0.295 96 T C -0.510 174.196 174.700 0.010 0.000 1.061 96 T CA -0.722 61.376 62.100 -0.003 0.000 1.000 96 T CB 0.901 69.767 68.868 -0.004 0.000 1.103 96 T HN 0.409 nan 8.240 nan 0.000 0.486 97 L N 2.153 123.397 121.223 0.034 0.000 2.289 97 L HA 0.550 4.890 4.340 -0.001 0.000 0.285 97 L C -0.349 176.591 176.870 0.116 0.000 1.049 97 L CA -0.745 54.139 54.840 0.073 0.000 0.804 97 L CB 0.915 43.032 42.059 0.097 0.000 1.195 97 L HN 0.715 nan 8.230 nan 0.000 0.428 98 N N 3.268 122.050 118.700 0.138 0.000 2.352 98 N HA 0.736 5.476 4.740 -0.001 0.000 0.291 98 N C -1.147 174.509 175.510 0.244 0.000 1.040 98 N CA -0.461 52.653 53.050 0.107 0.000 0.864 98 N CB 1.902 40.407 38.487 0.030 0.000 1.440 98 N HN 0.387 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574