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 1mvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAMTMEHKDR PLVRVILTNT GSHPVKQRSV YITALLDSGA DITIISEEDW DATA SEQUENCE PTDWPVMEAX XXXXXXXXXX XPMRKSRDMI EVGVINRDGS LERPLLLFPA DATA SEQUENCE VAMVRGSILG RDCLQGLGLR LTNL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.014 0.000 1.165 1 L CA 0.000 54.849 54.840 0.015 0.000 0.813 1 L CB 0.000 42.069 42.059 0.017 0.000 0.961 2 A N 5.519 128.347 122.820 0.013 0.000 2.497 2 A HA 0.746 5.066 4.320 -0.000 0.000 0.280 2 A C -1.413 176.178 177.584 0.013 0.000 1.065 2 A CA -0.284 51.761 52.037 0.012 0.000 0.781 2 A CB 1.628 20.634 19.000 0.011 0.000 1.289 2 A HN 0.718 nan 8.150 nan 0.000 0.415 3 M N 2.385 121.993 119.600 0.014 0.000 2.263 3 M HA 0.442 4.922 4.480 -0.000 0.000 0.295 3 M C -0.678 175.630 176.300 0.015 0.000 1.028 3 M CA 0.019 55.328 55.300 0.014 0.000 0.921 3 M CB 1.946 34.556 32.600 0.016 0.000 1.601 3 M HN 0.598 nan 8.290 nan 0.000 0.440 4 T N 5.689 120.252 114.554 0.015 0.000 2.832 4 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 4 T C 0.137 174.849 174.700 0.020 0.000 0.968 4 T CA -0.356 61.753 62.100 0.016 0.000 1.107 4 T CB 0.409 69.286 68.868 0.015 0.000 0.916 4 T HN 0.543 nan 8.240 nan 0.000 0.517 5 M N 4.149 123.762 119.600 0.022 0.000 2.184 5 M HA 0.261 4.741 4.480 -0.000 0.000 0.351 5 M C 0.209 176.532 176.300 0.038 0.000 1.395 5 M CA 0.146 55.464 55.300 0.029 0.000 1.117 5 M CB 0.167 32.784 32.600 0.028 0.000 1.708 5 M HN 0.469 nan 8.290 nan 0.000 0.468 6 E N 1.082 121.309 120.200 0.044 0.000 2.248 6 E HA 0.173 4.523 4.350 -0.000 0.000 0.267 6 E C 0.341 176.995 176.600 0.090 0.000 0.877 6 E CA -0.478 55.957 56.400 0.058 0.000 0.759 6 E CB 1.693 31.413 29.700 0.033 0.000 1.182 6 E HN 0.594 nan 8.360 nan 0.000 0.418 7 H N 3.324 122.396 119.070 0.004 0.000 2.293 7 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 7 H C 1.120 176.450 175.328 0.004 0.000 1.082 7 H CA 1.981 58.032 56.048 0.004 0.000 1.308 7 H CB 0.525 30.289 29.762 0.003 0.000 1.375 7 H HN 0.110 nan 8.280 nan 0.000 0.495 8 K N 0.465 120.729 120.400 -0.226 0.000 2.296 8 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 8 K C -0.309 176.216 176.600 -0.124 0.000 1.048 8 K CA 0.458 56.593 56.287 -0.254 0.000 0.966 8 K CB 0.135 32.543 32.500 -0.153 0.000 0.754 8 K HN 0.456 nan 8.250 nan 0.000 0.466 9 D N 0.891 121.254 120.400 -0.061 0.000 2.375 9 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 9 D C -0.301 175.990 176.300 -0.014 0.000 1.061 9 D CA -0.522 53.459 54.000 -0.032 0.000 0.834 9 D CB 1.424 42.215 40.800 -0.015 0.000 1.247 9 D HN -0.201 nan 8.370 nan 0.000 0.489 10 R N 1.648 122.140 120.500 -0.012 0.000 2.490 10 R HA 0.286 4.626 4.340 -0.000 0.000 0.280 10 R C -1.964 174.340 176.300 0.008 0.000 1.077 10 R CA -1.108 54.993 56.100 0.001 0.000 1.065 10 R CB 0.197 30.497 30.300 0.002 0.000 1.003 10 R HN 0.166 nan 8.270 nan 0.000 0.470 11 P HA 0.057 nan 4.420 nan 0.000 0.237 11 P C -0.869 176.442 177.300 0.017 0.000 1.788 11 P CA 0.230 63.339 63.100 0.016 0.000 1.061 11 P CB 0.111 31.822 31.700 0.019 0.000 1.967 12 L N 2.536 123.768 121.223 0.016 0.000 2.325 12 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 12 L C 0.780 177.664 176.870 0.023 0.000 1.054 12 L CA -0.946 53.906 54.840 0.019 0.000 0.804 12 L CB 1.684 43.752 42.059 0.015 0.000 1.200 12 L HN 0.075 nan 8.230 nan 0.000 0.436 13 V N 0.095 120.026 119.914 0.029 0.000 3.102 13 V HA 0.630 4.749 4.120 -0.000 0.000 0.312 13 V C -0.496 175.626 176.094 0.047 0.000 1.135 13 V CA -1.181 61.140 62.300 0.035 0.000 1.022 13 V CB 2.078 33.922 31.823 0.035 0.000 1.056 13 V HN 0.656 nan 8.190 nan 0.000 0.436 14 R N 0.808 121.342 120.500 0.057 0.000 2.428 14 R HA 0.830 5.170 4.340 -0.000 0.000 0.294 14 R C -1.338 175.021 176.300 0.099 0.000 1.000 14 R CA -0.494 55.659 56.100 0.089 0.000 0.960 14 R CB 1.914 32.275 30.300 0.101 0.000 1.076 14 R HN 0.677 nan 8.270 nan 0.000 0.475 15 V N 3.971 123.950 119.914 0.108 0.000 2.841 15 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 15 V C -0.343 175.764 176.094 0.022 0.000 1.090 15 V CA -0.936 61.404 62.300 0.068 0.000 0.930 15 V CB 2.548 34.403 31.823 0.053 0.000 1.014 15 V HN 0.684 nan 8.190 nan 0.000 0.425 16 I N 5.007 125.540 120.570 -0.061 0.000 2.321 16 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 16 I C -1.101 174.941 176.117 -0.126 0.000 0.998 16 I CA -0.332 60.808 61.300 -0.268 0.000 1.227 16 I CB 0.699 38.429 38.000 -0.450 0.000 1.368 16 I HN 0.530 nan 8.210 nan 0.000 0.466 17 L N 7.182 128.349 121.223 -0.093 0.000 2.296 17 L HA 0.516 4.855 4.340 -0.000 0.000 0.286 17 L C -0.406 176.538 176.870 0.123 0.000 1.023 17 L CA -0.460 54.423 54.840 0.071 0.000 0.812 17 L CB 1.699 43.868 42.059 0.184 0.000 1.223 17 L HN 0.538 nan 8.230 nan 0.000 0.421 18 T N 1.739 116.317 114.554 0.041 0.000 2.833 18 T HA 0.203 4.553 4.350 -0.000 0.000 0.297 18 T C -0.179 174.343 174.700 -0.296 0.000 1.015 18 T CA -0.594 61.461 62.100 -0.075 0.000 0.963 18 T CB 0.983 69.793 68.868 -0.097 0.000 0.955 18 T HN 0.386 nan 8.240 nan 0.000 0.449 19 N N 2.340 120.634 118.700 -0.677 0.000 2.452 19 N HA 0.045 4.785 4.740 -0.000 0.000 0.266 19 N C 1.109 176.327 175.510 -0.487 0.000 1.175 19 N CA 0.173 52.639 53.050 -0.973 0.000 0.945 19 N CB 1.312 38.702 38.487 -1.829 0.000 1.063 19 N HN 0.748 nan 8.380 nan 0.000 0.472 20 T N -0.030 114.313 114.554 -0.352 0.000 3.054 20 T HA 0.253 4.602 4.350 -0.000 0.000 0.255 20 T C 0.997 175.593 174.700 -0.175 0.000 1.035 20 T CA -0.275 61.691 62.100 -0.223 0.000 0.941 20 T CB -0.100 68.660 68.868 -0.179 0.000 1.026 20 T HN 0.338 nan 8.240 nan 0.000 0.533 21 G N 1.290 109.977 108.800 -0.188 0.000 2.716 21 G HA2 0.349 4.308 3.960 -0.000 0.000 0.251 21 G HA3 0.349 4.308 3.960 -0.000 0.000 0.251 21 G C 1.018 175.878 174.900 -0.068 0.000 1.224 21 G CA 0.044 45.086 45.100 -0.097 0.000 0.891 21 G HN 0.412 nan 8.290 nan 0.000 0.561 22 S N -1.431 114.261 115.700 -0.013 0.000 2.439 22 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 22 S C 1.073 175.675 174.600 0.002 0.000 1.029 22 S CA 0.035 58.229 58.200 -0.010 0.000 0.946 22 S CB -0.406 62.795 63.200 0.001 0.000 0.797 22 S HN 0.739 nan 8.310 nan 0.000 0.504 23 H N 5.346 124.387 119.070 -0.048 0.000 3.094 23 H HA 0.132 4.688 4.556 -0.000 0.000 0.320 23 H C -2.432 172.864 175.328 -0.053 0.000 1.000 23 H CA -0.768 55.259 56.048 -0.034 0.000 1.413 23 H CB 0.557 30.308 29.762 -0.018 0.000 1.405 23 H HN 0.203 nan 8.280 nan 0.000 0.586 24 P HA 0.076 nan 4.420 nan 0.000 0.275 24 P C -0.853 176.302 177.300 -0.241 0.000 1.227 24 P CA -0.221 62.683 63.100 -0.326 0.000 0.781 24 P CB 1.443 32.962 31.700 -0.300 0.000 0.906 25 V N -0.478 119.400 119.914 -0.060 0.000 3.114 25 V HA 0.381 4.501 4.120 -0.000 0.000 0.308 25 V C 1.281 177.423 176.094 0.080 0.000 1.168 25 V CA -0.928 61.420 62.300 0.082 0.000 1.015 25 V CB 2.073 33.976 31.823 0.132 0.000 1.050 25 V HN 0.337 nan 8.190 nan 0.000 0.433 26 K N -0.091 120.379 120.400 0.117 0.000 2.026 26 K HA 0.037 4.357 4.320 -0.000 0.000 0.208 26 K C 0.395 177.046 176.600 0.085 0.000 1.048 26 K CA 1.547 57.879 56.287 0.075 0.000 0.929 26 K CB 0.028 32.559 32.500 0.052 0.000 0.713 26 K HN 0.737 nan 8.250 nan 0.000 0.439 27 Q N -0.266 119.628 119.800 0.157 0.000 2.304 27 Q HA 0.182 4.522 4.340 -0.000 0.000 0.270 27 Q C -0.048 176.139 176.000 0.310 0.000 1.035 27 Q CA -0.382 55.514 55.803 0.156 0.000 0.781 27 Q CB 2.224 31.013 28.738 0.086 0.000 1.261 27 Q HN -0.093 nan 8.270 nan 0.000 0.444 28 R N 0.290 120.884 120.500 0.157 0.000 2.093 28 R HA 0.164 4.504 4.340 -0.000 0.000 0.224 28 R C 0.048 176.432 176.300 0.140 0.000 1.101 28 R CA 0.844 56.979 56.100 0.057 0.000 0.979 28 R CB 0.488 30.772 30.300 -0.027 0.000 0.877 28 R HN 0.358 nan 8.270 nan 0.000 0.441 29 S N -0.621 115.168 115.700 0.148 0.000 2.521 29 S HA 0.607 5.077 4.470 -0.000 0.000 0.295 29 S C -1.137 173.478 174.600 0.025 0.000 1.098 29 S CA -0.687 57.562 58.200 0.083 0.000 0.999 29 S CB 2.156 65.325 63.200 -0.051 0.000 1.034 29 S HN 0.084 nan 8.310 nan 0.000 0.483 30 V N 0.685 120.560 119.914 -0.064 0.000 3.040 30 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 30 V C -1.937 174.005 176.094 -0.254 0.000 1.115 30 V CA -0.952 61.270 62.300 -0.131 0.000 0.998 30 V CB 1.207 32.908 31.823 -0.203 0.000 1.042 30 V HN 0.799 nan 8.190 nan 0.000 0.433 31 Y N 3.365 123.652 120.300 -0.021 0.000 2.360 31 Y HA 0.837 5.387 4.550 -0.001 0.000 0.337 31 Y C 0.426 176.316 175.900 -0.017 0.000 1.039 31 Y CA -0.294 57.801 58.100 -0.007 0.000 1.109 31 Y CB 1.818 40.275 38.460 -0.006 0.000 1.201 31 Y HN 0.898 nan 8.280 nan 0.000 0.458 32 I N -1.829 118.818 120.570 0.129 0.000 3.354 32 I HA 0.762 4.932 4.170 -0.000 0.000 0.316 32 I C -1.100 175.066 176.117 0.082 0.000 1.182 32 I CA -0.980 60.366 61.300 0.078 0.000 0.942 32 I CB 2.563 40.589 38.000 0.043 0.000 1.299 32 I HN 0.303 nan 8.210 nan 0.000 0.473 33 T N 1.803 116.391 114.554 0.058 0.000 2.829 33 T HA 0.834 5.184 4.350 -0.000 0.000 0.280 33 T C -0.620 174.106 174.700 0.043 0.000 0.999 33 T CA -0.466 61.663 62.100 0.048 0.000 0.983 33 T CB 1.544 70.433 68.868 0.035 0.000 0.968 33 T HN 0.899 nan 8.240 nan 0.000 0.446 34 A N 2.482 125.327 122.820 0.041 0.000 2.515 34 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 34 A C -1.371 176.231 177.584 0.031 0.000 1.059 34 A CA -0.753 51.307 52.037 0.038 0.000 0.698 34 A CB 1.298 20.326 19.000 0.046 0.000 1.289 34 A HN 0.779 nan 8.150 nan 0.000 0.404 35 L N 1.909 123.148 121.223 0.027 0.000 2.305 35 L HA 0.501 4.840 4.340 -0.000 0.000 0.281 35 L C -0.566 176.319 176.870 0.024 0.000 1.085 35 L CA -0.297 54.556 54.840 0.023 0.000 0.813 35 L CB 0.615 42.686 42.059 0.019 0.000 1.157 35 L HN 0.624 nan 8.230 nan 0.000 0.436 36 L N 5.177 126.414 121.223 0.023 0.000 2.485 36 L HA 0.170 4.510 4.340 -0.000 0.000 0.279 36 L C -0.478 176.405 176.870 0.020 0.000 1.124 36 L CA 0.182 55.035 54.840 0.022 0.000 0.888 36 L CB -0.007 42.065 42.059 0.021 0.000 1.217 36 L HN 0.632 nan 8.230 nan 0.000 0.464 37 D N 1.595 122.007 120.400 0.020 0.000 2.454 37 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 37 D C 0.997 177.307 176.300 0.016 0.000 1.129 37 D CA -0.339 53.671 54.000 0.018 0.000 0.877 37 D CB 1.565 42.375 40.800 0.017 0.000 1.082 37 D HN 0.452 nan 8.370 nan 0.000 0.537 38 S N 1.505 117.215 115.700 0.015 0.000 2.474 38 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 38 S C 1.768 176.375 174.600 0.012 0.000 0.997 38 S CA 0.705 58.913 58.200 0.014 0.000 0.949 38 S CB 0.072 63.280 63.200 0.013 0.000 0.766 38 S HN 0.395 nan 8.310 nan 0.000 0.517 39 G N 0.377 109.184 108.800 0.012 0.000 2.985 39 G HA2 0.540 4.499 3.960 -0.000 0.000 0.209 39 G HA3 0.540 4.499 3.960 -0.000 0.000 0.209 39 G C 0.231 175.137 174.900 0.009 0.000 1.165 39 G CA 0.151 45.257 45.100 0.010 0.000 0.776 39 G HN 0.781 nan 8.290 nan 0.000 0.541 40 A N 0.305 123.131 122.820 0.010 0.000 2.304 40 A HA 0.548 4.868 4.320 -0.000 0.000 0.323 40 A C 0.633 178.222 177.584 0.009 0.000 1.195 40 A CA -0.502 51.540 52.037 0.008 0.000 0.826 40 A CB 0.987 19.993 19.000 0.009 0.000 1.184 40 A HN 0.034 nan 8.150 nan 0.000 0.496 41 D N 0.925 121.329 120.400 0.007 0.000 2.178 41 D HA 0.006 4.645 4.640 -0.000 0.000 0.202 41 D C 0.834 177.141 176.300 0.012 0.000 0.974 41 D CA 1.983 55.988 54.000 0.008 0.000 0.841 41 D CB -0.091 40.712 40.800 0.005 0.000 0.953 41 D HN 0.735 nan 8.370 nan 0.000 0.478 42 I N -3.650 116.927 120.570 0.011 0.000 3.174 42 I HA 0.393 4.563 4.170 -0.000 0.000 0.313 42 I C -0.537 175.590 176.117 0.016 0.000 1.155 42 I CA -0.961 60.349 61.300 0.016 0.000 0.977 42 I CB 2.242 40.250 38.000 0.013 0.000 1.248 42 I HN -0.446 nan 8.210 nan 0.000 0.453 43 T N 3.929 118.498 114.554 0.024 0.000 2.869 43 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 43 T C -0.215 174.494 174.700 0.015 0.000 0.987 43 T CA 0.102 62.219 62.100 0.027 0.000 1.109 43 T CB 0.379 69.273 68.868 0.044 0.000 0.932 43 T HN 0.357 nan 8.240 nan 0.000 0.518 44 I N 4.223 124.799 120.570 0.010 0.000 2.478 44 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 44 I C -0.670 175.449 176.117 0.004 0.000 1.042 44 I CA -0.990 60.301 61.300 -0.015 0.000 1.067 44 I CB 1.738 39.724 38.000 -0.023 0.000 1.233 44 I HN 0.331 nan 8.210 nan 0.000 0.431 45 I N 4.483 125.046 120.570 -0.011 0.000 2.353 45 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 45 I C 0.894 177.017 176.117 0.010 0.000 0.992 45 I CA -0.250 61.086 61.300 0.060 0.000 1.268 45 I CB 1.534 39.670 38.000 0.227 0.000 1.387 45 I HN 0.637 nan 8.210 nan 0.000 0.478 46 S N 4.647 120.373 115.700 0.043 0.000 2.579 46 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 46 S C 0.901 175.535 174.600 0.055 0.000 1.345 46 S CA -0.396 57.819 58.200 0.026 0.000 1.031 46 S CB 1.113 64.329 63.200 0.028 0.000 0.892 46 S HN 0.604 nan 8.310 nan 0.000 0.529 47 E N 0.686 120.902 120.200 0.027 0.000 2.204 47 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 47 E C 1.862 178.511 176.600 0.081 0.000 0.990 47 E CA 1.282 57.715 56.400 0.055 0.000 0.821 47 E CB -0.081 29.631 29.700 0.020 0.000 0.750 47 E HN 0.922 nan 8.360 nan 0.000 0.477 48 E N 0.908 121.139 120.200 0.051 0.000 2.106 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 48 E C 1.062 177.680 176.600 0.031 0.000 0.984 48 E CA 1.250 57.670 56.400 0.033 0.000 0.806 48 E CB 0.214 29.926 29.700 0.019 0.000 0.750 48 E HN 0.130 nan 8.360 nan 0.000 0.458 49 D N -0.326 120.105 120.400 0.051 0.000 2.305 49 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 49 D C 0.054 176.360 176.300 0.009 0.000 0.974 49 D CA 0.172 54.188 54.000 0.026 0.000 0.871 49 D CB -0.305 40.523 40.800 0.047 0.000 0.947 49 D HN 0.281 nan 8.370 nan 0.000 0.516 50 W N 3.146 124.354 121.300 -0.153 0.000 2.356 50 W HA 0.199 4.859 4.660 0.000 0.000 0.311 50 W C -2.444 173.890 176.519 -0.309 0.000 1.328 50 W CA -1.836 55.374 57.345 -0.224 0.000 1.251 50 W CB 0.596 29.999 29.460 -0.096 0.000 1.280 50 W HN -0.158 nan 8.180 nan 0.000 0.524 51 P HA -0.032 nan 4.420 nan 0.000 0.263 51 P C 0.894 177.851 177.300 -0.572 0.000 1.195 51 P CA 0.727 63.261 63.100 -0.942 0.000 0.762 51 P CB 0.754 31.431 31.700 -1.705 0.000 0.799 52 T N 0.739 115.160 114.554 -0.222 0.000 2.737 52 T HA -0.199 4.150 4.350 -0.000 0.000 0.269 52 T C 1.006 175.735 174.700 0.048 0.000 1.040 52 T CA 1.964 64.048 62.100 -0.026 0.000 1.142 52 T CB -0.604 68.263 68.868 -0.001 0.000 0.861 52 T HN 0.579 nan 8.240 nan 0.000 0.456 53 D N -1.060 119.369 120.400 0.048 0.000 2.340 53 D HA -0.031 4.608 4.640 -0.000 0.000 0.220 53 D C -0.288 176.202 176.300 0.316 0.000 1.039 53 D CA -0.316 53.795 54.000 0.185 0.000 0.866 53 D CB -0.429 40.495 40.800 0.206 0.000 0.913 53 D HN 0.358 nan 8.370 nan 0.000 0.523 54 W N 2.924 124.158 121.300 -0.110 0.000 2.437 54 W HA 0.349 5.009 4.660 -0.001 0.000 0.312 54 W C -2.165 174.485 176.519 0.219 0.000 1.242 54 W CA -3.161 54.117 57.345 -0.112 0.000 1.340 54 W CB -0.116 28.989 29.460 -0.592 0.000 1.327 54 W HN -0.109 nan 8.180 nan 0.000 0.476 55 P HA 0.123 nan 4.420 nan 0.000 0.269 55 P C -0.393 177.103 177.300 0.328 0.000 1.209 55 P CA 0.129 63.361 63.100 0.220 0.000 0.776 55 P CB 1.109 32.789 31.700 -0.033 0.000 0.876 56 V N -0.104 119.933 119.914 0.204 0.000 3.001 56 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 56 V C -0.524 175.597 176.094 0.045 0.000 1.099 56 V CA -1.216 61.149 62.300 0.108 0.000 0.989 56 V CB 2.064 33.897 31.823 0.016 0.000 1.040 56 V HN 0.352 nan 8.190 nan 0.000 0.434 57 M N 1.127 120.734 119.600 0.012 0.000 2.530 57 M HA 0.548 5.028 4.480 -0.000 0.000 0.307 57 M C -0.573 175.711 176.300 -0.027 0.000 1.161 57 M CA -0.475 54.822 55.300 -0.006 0.000 0.903 57 M CB 2.253 34.845 32.600 -0.014 0.000 1.711 57 M HN 0.728 nan 8.290 nan 0.000 0.451 58 E N 2.336 122.520 120.200 -0.025 0.000 2.491 58 E HA 0.264 4.614 4.350 -0.000 0.000 0.250 58 E C 0.344 176.921 176.600 -0.039 0.000 1.061 58 E CA -0.162 56.219 56.400 -0.031 0.000 0.942 58 E CB 0.464 30.149 29.700 -0.024 0.000 0.957 58 E HN 0.669 nan 8.360 nan 0.000 0.480 73 M N 1.618 121.190 119.600 -0.046 0.000 2.378 73 M HA 0.465 4.945 4.480 -0.000 0.000 0.289 73 M C -0.292 175.963 176.300 -0.076 0.000 1.136 73 M CA -0.490 54.771 55.300 -0.065 0.000 0.917 73 M CB 3.333 35.897 32.600 -0.059 0.000 1.669 73 M HN 0.284 nan 8.290 nan 0.000 0.461 74 R N 1.251 121.687 120.500 -0.107 0.000 2.700 74 R HA 0.659 4.998 4.340 -0.000 0.000 0.253 74 R C -0.887 175.328 176.300 -0.142 0.000 1.091 74 R CA -0.761 55.272 56.100 -0.112 0.000 1.104 74 R CB 1.547 31.776 30.300 -0.118 0.000 1.202 74 R HN 0.478 nan 8.270 nan 0.000 0.532 75 K N -0.298 120.033 120.400 -0.115 0.000 2.375 75 K HA 0.314 4.634 4.320 -0.000 0.000 0.249 75 K C -0.851 175.715 176.600 -0.055 0.000 0.942 75 K CA -0.540 55.691 56.287 -0.093 0.000 0.806 75 K CB 2.109 34.581 32.500 -0.046 0.000 1.227 75 K HN 0.451 nan 8.250 nan 0.000 0.430 76 S N 2.261 117.952 115.700 -0.016 0.000 2.537 76 S HA 0.018 4.488 4.470 -0.000 0.000 0.286 76 S C 1.095 175.858 174.600 0.271 0.000 1.299 76 S CA -0.060 58.252 58.200 0.186 0.000 1.067 76 S CB 0.660 64.068 63.200 0.347 0.000 0.864 76 S HN 0.785 nan 8.310 nan 0.000 0.494 77 R N 2.636 123.287 120.500 0.251 0.000 2.073 77 R HA -0.021 4.318 4.340 -0.000 0.000 0.229 77 R C -0.266 176.227 176.300 0.321 0.000 1.120 77 R CA 1.047 57.263 56.100 0.193 0.000 0.967 77 R CB -0.088 30.283 30.300 0.118 0.000 0.862 77 R HN 0.646 nan 8.270 nan 0.000 0.436 78 D N 0.311 120.882 120.400 0.284 0.000 2.312 78 D HA 0.073 4.712 4.640 -0.000 0.000 0.248 78 D C -0.385 175.910 176.300 -0.009 0.000 1.086 78 D CA -0.202 53.901 54.000 0.170 0.000 0.948 78 D CB 1.152 41.945 40.800 -0.011 0.000 1.162 78 D HN 0.068 nan 8.370 nan 0.000 0.446 79 M N 2.014 121.399 119.600 -0.358 0.000 2.162 79 M HA 0.207 4.687 4.480 -0.000 0.000 0.356 79 M C -1.017 175.038 176.300 -0.408 0.000 1.303 79 M CA -0.174 54.615 55.300 -0.851 0.000 1.116 79 M CB 0.324 32.461 32.600 -0.771 0.000 1.632 79 M HN 0.137 nan 8.290 nan 0.000 0.469 80 I N 3.999 124.374 120.570 -0.325 0.000 2.493 80 I HA 0.333 4.502 4.170 -0.000 0.000 0.298 80 I C -0.218 175.822 176.117 -0.128 0.000 0.998 80 I CA -0.431 60.778 61.300 -0.152 0.000 1.137 80 I CB 1.577 39.616 38.000 0.064 0.000 1.310 80 I HN 0.706 nan 8.210 nan 0.000 0.445 81 E N 4.914 125.051 120.200 -0.105 0.000 2.174 81 E HA 0.487 4.837 4.350 -0.000 0.000 0.282 81 E C -1.528 175.054 176.600 -0.029 0.000 0.992 81 E CA -0.466 55.889 56.400 -0.074 0.000 0.803 81 E CB 1.456 31.108 29.700 -0.079 0.000 1.090 81 E HN 0.378 nan 8.360 nan 0.000 0.396 82 V N 3.913 123.818 119.914 -0.015 0.000 2.409 82 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 82 V C 0.325 176.419 176.094 -0.000 0.000 1.020 82 V CA -0.603 61.701 62.300 0.007 0.000 0.848 82 V CB 1.622 33.461 31.823 0.027 0.000 0.990 82 V HN 0.777 nan 8.190 nan 0.000 0.430 83 G N 3.916 112.713 108.800 -0.005 0.000 2.588 83 G HA2 0.542 4.501 3.960 -0.000 0.000 0.312 83 G HA3 0.542 4.501 3.960 -0.000 0.000 0.312 83 G C -0.688 174.225 174.900 0.021 0.000 1.257 83 G CA -0.385 44.716 45.100 0.002 0.000 0.994 83 G HN 0.516 nan 8.290 nan 0.000 0.498 84 V N 3.987 123.917 119.914 0.027 0.000 2.555 84 V HA 0.268 4.387 4.120 -0.000 0.000 0.286 84 V C 0.332 176.452 176.094 0.044 0.000 1.044 84 V CA -0.080 62.242 62.300 0.037 0.000 1.026 84 V CB 0.992 32.833 31.823 0.031 0.000 0.981 84 V HN 0.553 nan 8.190 nan 0.000 0.480 85 I N 5.124 125.729 120.570 0.058 0.000 2.339 85 I HA 0.351 4.520 4.170 -0.000 0.000 0.290 85 I C 0.330 176.474 176.117 0.045 0.000 0.994 85 I CA -0.486 60.850 61.300 0.061 0.000 1.191 85 I CB 1.144 39.201 38.000 0.095 0.000 1.343 85 I HN 0.558 nan 8.210 nan 0.000 0.458 86 N N 5.259 123.981 118.700 0.035 0.000 2.453 86 N HA 0.103 4.843 4.740 -0.000 0.000 0.253 86 N C 1.182 176.706 175.510 0.023 0.000 1.252 86 N CA -0.167 52.899 53.050 0.026 0.000 0.917 86 N CB 1.147 39.647 38.487 0.022 0.000 1.117 86 N HN 0.522 nan 8.380 nan 0.000 0.442 87 R N 0.874 121.385 120.500 0.018 0.000 2.154 87 R HA -0.178 4.162 4.340 -0.000 0.000 0.248 87 R C 0.422 176.728 176.300 0.009 0.000 1.155 87 R CA 1.486 57.594 56.100 0.013 0.000 0.979 87 R CB -0.164 30.142 30.300 0.011 0.000 0.869 87 R HN 0.674 nan 8.270 nan 0.000 0.452 88 D N -1.886 118.520 120.400 0.010 0.000 2.325 88 D HA 0.039 4.679 4.640 -0.000 0.000 0.225 88 D C 1.014 177.319 176.300 0.009 0.000 1.096 88 D CA 0.786 54.790 54.000 0.007 0.000 0.844 88 D CB 0.163 40.967 40.800 0.007 0.000 0.925 88 D HN 0.285 nan 8.370 nan 0.000 0.513 89 G N 0.576 109.384 108.800 0.014 0.000 2.176 89 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 89 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 89 G C 0.380 175.295 174.900 0.025 0.000 0.979 89 G CA 0.431 45.542 45.100 0.018 0.000 0.641 89 G HN 0.798 nan 8.290 nan 0.000 0.530 90 S N 0.115 115.828 115.700 0.022 0.000 2.580 90 S HA 0.717 5.186 4.470 -0.000 0.000 0.274 90 S C 0.284 174.900 174.600 0.028 0.000 1.329 90 S CA -0.679 57.534 58.200 0.022 0.000 1.036 90 S CB 1.664 64.874 63.200 0.017 0.000 0.919 90 S HN 0.684 nan 8.310 nan 0.000 0.515 91 L N 2.146 123.386 121.223 0.028 0.000 2.295 91 L HA 0.510 4.850 4.340 -0.000 0.000 0.285 91 L C 0.582 177.465 176.870 0.022 0.000 1.035 91 L CA -0.845 54.013 54.840 0.030 0.000 0.806 91 L CB 0.928 43.006 42.059 0.031 0.000 1.214 91 L HN 0.646 nan 8.230 nan 0.000 0.426 92 E N 2.251 122.465 120.200 0.022 0.000 2.345 92 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 92 E C -0.241 176.367 176.600 0.014 0.000 1.117 92 E CA -0.586 55.825 56.400 0.017 0.000 0.913 92 E CB 1.144 30.855 29.700 0.018 0.000 1.057 92 E HN 0.392 nan 8.360 nan 0.000 0.432 93 R N 2.295 122.801 120.500 0.010 0.000 2.570 93 R HA 0.083 4.423 4.340 -0.000 0.000 0.277 93 R C -2.000 174.303 176.300 0.005 0.000 1.039 93 R CA -0.971 55.133 56.100 0.006 0.000 1.065 93 R CB 0.072 30.375 30.300 0.005 0.000 0.964 93 R HN 0.192 nan 8.270 nan 0.000 0.428 94 P HA 0.104 nan 4.420 nan 0.000 0.272 94 P C -0.850 176.446 177.300 -0.007 0.000 1.230 94 P CA -0.069 63.027 63.100 -0.006 0.000 0.788 94 P CB 0.686 32.378 31.700 -0.014 0.000 0.949 95 L N 0.777 121.995 121.223 -0.009 0.000 2.341 95 L HA 0.529 4.869 4.340 -0.000 0.000 0.267 95 L C -0.068 176.785 176.870 -0.029 0.000 1.009 95 L CA -1.055 53.779 54.840 -0.010 0.000 0.819 95 L CB 1.577 43.637 42.059 0.003 0.000 1.323 95 L HN 0.163 nan 8.230 nan 0.000 0.425 96 L N 3.622 124.822 121.223 -0.038 0.000 2.319 96 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 96 L C -0.729 176.091 176.870 -0.084 0.000 1.005 96 L CA -0.207 54.581 54.840 -0.086 0.000 0.828 96 L CB 1.442 43.447 42.059 -0.090 0.000 1.227 96 L HN 0.431 nan 8.230 nan 0.000 0.415 97 L N 1.977 123.122 121.223 -0.129 0.000 2.397 97 L HA 0.570 4.910 4.340 -0.000 0.000 0.251 97 L C -1.315 175.428 176.870 -0.212 0.000 1.064 97 L CA -0.586 54.217 54.840 -0.062 0.000 0.859 97 L CB 2.372 44.448 42.059 0.027 0.000 1.468 97 L HN 0.272 nan 8.230 nan 0.000 0.411 98 F N 1.618 121.595 119.950 0.045 0.000 2.564 98 F HA 0.366 4.892 4.527 -0.000 0.000 0.361 98 F C -2.113 173.704 175.800 0.029 0.000 1.161 98 F CA -1.684 56.345 58.000 0.048 0.000 1.198 98 F CB 0.705 39.720 39.000 0.025 0.000 1.424 98 F HN 0.088 nan 8.300 nan 0.000 0.517 99 P HA 0.239 nan 4.420 nan 0.000 0.272 99 P C -0.325 176.959 177.300 -0.027 0.000 1.230 99 P CA -0.242 62.904 63.100 0.077 0.000 0.788 99 P CB 0.978 32.742 31.700 0.107 0.000 0.949 100 A N 1.540 124.324 122.820 -0.061 0.000 2.304 100 A HA 0.547 4.867 4.320 -0.000 0.000 0.271 100 A C -0.483 176.958 177.584 -0.238 0.000 1.091 100 A CA -0.414 51.547 52.037 -0.126 0.000 0.812 100 A CB 0.392 19.344 19.000 -0.079 0.000 1.056 100 A HN 0.348 nan 8.150 nan 0.000 0.489 101 V N 0.350 120.082 119.914 -0.304 0.000 2.577 101 V HA 0.763 4.883 4.120 -0.000 0.000 0.303 101 V C 0.187 176.152 176.094 -0.214 0.000 1.042 101 V CA 0.237 62.305 62.300 -0.386 0.000 0.872 101 V CB 0.832 32.186 31.823 -0.782 0.000 0.998 101 V HN 1.560 nan 8.190 nan 0.000 0.423 102 A N 4.766 127.501 122.820 -0.141 0.000 2.581 102 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 102 A C -1.001 176.554 177.584 -0.049 0.000 1.119 102 A CA -0.696 51.291 52.037 -0.083 0.000 0.670 102 A CB 1.789 20.750 19.000 -0.065 0.000 1.280 102 A HN 0.575 nan 8.150 nan 0.000 0.425 103 M N 2.563 122.144 119.600 -0.033 0.000 2.725 103 M HA 0.342 4.822 4.480 -0.000 0.000 0.322 103 M C -0.277 176.015 176.300 -0.013 0.000 1.393 103 M CA 0.055 55.345 55.300 -0.017 0.000 1.452 103 M CB -0.718 31.875 32.600 -0.012 0.000 1.242 103 M HN 0.785 nan 8.290 nan 0.000 0.487 104 V N 1.316 121.224 119.914 -0.009 0.000 3.001 104 V HA 0.579 4.698 4.120 -0.000 0.000 0.314 104 V C 1.163 177.258 176.094 0.001 0.000 1.099 104 V CA -1.070 61.227 62.300 -0.005 0.000 0.989 104 V CB 2.143 33.962 31.823 -0.007 0.000 1.040 104 V HN 0.773 nan 8.190 nan 0.000 0.434 105 R N 1.122 121.624 120.500 0.003 0.000 2.249 105 R HA 0.178 4.518 4.340 -0.000 0.000 0.230 105 R C 0.653 176.958 176.300 0.008 0.000 1.121 105 R CA 1.487 57.589 56.100 0.004 0.000 0.997 105 R CB -0.231 30.072 30.300 0.004 0.000 0.867 105 R HN 1.207 nan 8.270 nan 0.000 0.465 106 G N -1.719 107.087 108.800 0.010 0.000 2.451 106 G HA2 0.182 4.142 3.960 -0.000 0.000 0.292 106 G HA3 0.182 4.142 3.960 -0.000 0.000 0.292 106 G C -1.475 173.436 174.900 0.020 0.000 1.427 106 G CA -0.763 44.347 45.100 0.016 0.000 0.792 106 G HN 0.078 nan 8.290 nan 0.000 0.498 107 S N -0.752 114.965 115.700 0.029 0.000 2.576 107 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 107 S C -0.017 174.602 174.600 0.031 0.000 1.339 107 S CA 0.088 58.310 58.200 0.036 0.000 1.039 107 S CB 0.640 63.873 63.200 0.054 0.000 0.902 107 S HN 0.447 nan 8.310 nan 0.000 0.516 108 I N 2.535 123.123 120.570 0.029 0.000 2.466 108 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 108 I C -0.858 175.277 176.117 0.030 0.000 1.026 108 I CA -0.416 60.899 61.300 0.025 0.000 1.078 108 I CB 1.443 39.453 38.000 0.016 0.000 1.249 108 I HN 0.355 nan 8.210 nan 0.000 0.429 109 L N 6.077 127.318 121.223 0.030 0.000 2.260 109 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 109 L C 0.895 177.781 176.870 0.025 0.000 1.057 109 L CA -0.262 54.596 54.840 0.032 0.000 0.811 109 L CB 0.791 42.870 42.059 0.033 0.000 1.184 109 L HN 0.702 nan 8.230 nan 0.000 0.429 110 G N 2.436 111.251 108.800 0.024 0.000 2.510 110 G HA2 0.237 4.197 3.960 -0.000 0.000 0.280 110 G HA3 0.237 4.197 3.960 -0.000 0.000 0.280 110 G C 0.755 175.667 174.900 0.020 0.000 1.386 110 G CA -0.515 44.597 45.100 0.020 0.000 1.047 110 G HN 0.663 nan 8.290 nan 0.000 0.527 111 R N -0.201 120.310 120.500 0.018 0.000 2.189 111 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 111 R C 2.115 178.426 176.300 0.019 0.000 1.092 111 R CA 1.401 57.511 56.100 0.017 0.000 0.989 111 R CB -0.097 30.211 30.300 0.014 0.000 0.876 111 R HN 0.699 nan 8.270 nan 0.000 0.457 112 D N 0.339 120.752 120.400 0.022 0.000 2.144 112 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 112 D C 1.878 178.194 176.300 0.027 0.000 0.984 112 D CA 0.999 55.015 54.000 0.027 0.000 0.834 112 D CB -0.862 39.958 40.800 0.034 0.000 0.955 112 D HN 0.191 nan 8.370 nan 0.000 0.465 113 C N 0.254 119.570 119.300 0.027 0.000 2.505 113 C HA 0.164 4.623 4.460 -0.000 0.000 0.279 113 C C 2.836 177.839 174.990 0.022 0.000 1.316 113 C CA -0.105 58.928 59.018 0.026 0.000 1.720 113 C CB -1.324 26.434 27.740 0.030 0.000 2.050 113 C HN 0.338 nan 8.230 nan 0.000 0.493 114 L N 0.741 121.977 121.223 0.021 0.000 2.042 114 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 114 L C 2.830 179.710 176.870 0.016 0.000 1.076 114 L CA 2.145 56.996 54.840 0.018 0.000 0.749 114 L CB -1.257 40.812 42.059 0.017 0.000 0.893 114 L HN 0.525 nan 8.230 nan 0.000 0.432 115 Q N 0.422 120.232 119.800 0.017 0.000 2.050 115 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 115 Q C 2.176 178.185 176.000 0.015 0.000 0.980 115 Q CA 1.862 57.674 55.803 0.015 0.000 0.840 115 Q CB -0.235 28.512 28.738 0.015 0.000 0.898 115 Q HN 0.524 nan 8.270 nan 0.000 0.424 116 G N 0.749 109.559 108.800 0.017 0.000 2.432 116 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 116 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 116 G C 1.269 176.178 174.900 0.014 0.000 1.135 116 G CA 0.558 45.668 45.100 0.016 0.000 0.767 116 G HN 0.331 nan 8.290 nan 0.000 0.550 117 L N 0.218 121.449 121.223 0.015 0.000 2.554 117 L HA 0.247 4.587 4.340 -0.000 0.000 0.226 117 L C 1.872 178.750 176.870 0.013 0.000 1.137 117 L CA 0.357 55.206 54.840 0.014 0.000 0.863 117 L CB -0.115 41.954 42.059 0.016 0.000 0.985 117 L HN 0.338 nan 8.230 nan 0.000 0.451 118 G N 1.163 109.970 108.800 0.012 0.000 2.225 118 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 118 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 118 G C 0.038 174.945 174.900 0.011 0.000 1.060 118 G CA -0.161 44.946 45.100 0.011 0.000 0.833 118 G HN 0.212 nan 8.290 nan 0.000 0.498 119 L N -0.363 120.867 121.223 0.012 0.000 2.439 119 L HA 0.735 5.074 4.340 -0.000 0.000 0.261 119 L C 1.155 178.032 176.870 0.011 0.000 1.153 119 L CA -0.801 54.047 54.840 0.012 0.000 0.808 119 L CB 0.971 43.038 42.059 0.014 0.000 1.126 119 L HN 0.551 nan 8.230 nan 0.000 0.460 120 R N 2.078 122.585 120.500 0.011 0.000 2.771 120 R HA 0.629 4.968 4.340 -0.000 0.000 0.274 120 R C -1.694 174.611 176.300 0.010 0.000 0.987 120 R CA -0.939 55.167 56.100 0.010 0.000 0.908 120 R CB 1.629 31.934 30.300 0.008 0.000 1.213 120 R HN 0.510 nan 8.270 nan 0.000 0.468 121 L N 1.897 123.126 121.223 0.009 0.000 2.272 121 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 121 L C -0.630 176.245 176.870 0.008 0.000 1.032 121 L CA -0.232 54.614 54.840 0.009 0.000 0.810 121 L CB 1.858 43.923 42.059 0.009 0.000 1.205 121 L HN 0.885 nan 8.230 nan 0.000 0.422 122 T N 1.367 115.926 114.554 0.008 0.000 2.889 122 T HA 0.293 4.642 4.350 -0.000 0.000 0.315 122 T C -0.161 174.543 174.700 0.007 0.000 1.291 122 T CA -0.655 61.450 62.100 0.007 0.000 1.028 122 T CB 1.208 70.080 68.868 0.007 0.000 1.235 122 T HN 0.699 nan 8.240 nan 0.000 0.491 123 N N 2.906 121.610 118.700 0.006 0.000 2.177 123 N HA 0.244 4.984 4.740 -0.000 0.000 0.218 123 N C 0.222 175.735 175.510 0.005 0.000 1.182 123 N CA -0.265 52.788 53.050 0.005 0.000 0.882 123 N CB -0.089 38.401 38.487 0.005 0.000 1.052 123 N HN 0.449 nan 8.380 nan 0.000 0.519 124 L N 0.000 121.226 121.223 0.005 0.000 2.949 124 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 124 L CA 0.000 54.843 54.840 0.004 0.000 0.813 124 L CB 0.000 42.062 42.059 0.004 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502