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 3imq_1_L DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMQNQR IRIRLKAFDH RLIDQATAEI VETAKRTGAQ VRGPIPLPTR DATA SEQUENCE SRTHLRLVDI VEPTEKTVDA LMRLDLAAGV DVQISLG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -4 G C 0.000 174.900 174.900 0.001 0.000 0.946 -4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 -3 P HA 0.107 nan 4.420 nan 0.000 0.245 -3 P C 1.813 179.113 177.300 0.001 0.000 1.206 -3 P CA -0.147 62.954 63.100 0.001 0.000 0.781 -3 P CB 0.424 32.124 31.700 0.001 0.000 0.994 -2 L N 0.956 122.179 121.223 0.001 0.000 2.021 -2 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 -2 L C 2.174 179.045 176.870 0.000 0.000 1.074 -2 L CA 2.587 57.427 54.840 0.000 0.000 0.760 -2 L CB -1.465 40.594 42.059 0.000 0.000 0.889 -2 L HN 0.077 nan 8.230 nan 0.000 0.433 -1 G N -1.904 106.897 108.800 0.000 0.000 2.559 -1 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 -1 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 -1 G C 1.391 176.291 174.900 0.000 0.000 1.126 -1 G CA 0.744 45.844 45.100 0.000 0.000 0.778 -1 G HN 0.482 nan 8.290 nan 0.000 0.543 0 S N -0.007 115.693 115.700 0.000 0.000 2.577 0 S HA 0.332 4.802 4.470 -0.000 0.000 0.219 0 S C 0.559 175.159 174.600 0.000 0.000 0.962 0 S CA -0.191 58.009 58.200 0.000 0.000 0.921 0 S CB 0.068 63.268 63.200 0.000 0.000 0.789 0 S HN 0.273 nan 8.310 nan 0.000 0.497 1 M N 1.642 121.242 119.600 0.000 0.000 2.061 1 M HA 0.268 4.748 4.480 -0.000 0.000 0.346 1 M C 1.022 177.322 176.300 0.000 0.000 1.112 1 M CA -0.377 54.923 55.300 0.000 0.000 1.021 1 M CB 1.489 34.090 32.600 0.000 0.000 1.530 1 M HN -0.069 nan 8.290 nan 0.000 0.437 2 Q N 2.110 121.910 119.800 -0.000 0.000 2.077 2 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 2 Q C 0.379 176.379 176.000 -0.000 0.000 0.989 2 Q CA 1.746 57.548 55.803 -0.000 0.000 0.853 2 Q CB 0.074 28.812 28.738 -0.000 0.000 0.907 2 Q HN 0.582 nan 8.270 nan 0.000 0.418 3 N N 0.818 119.518 118.700 -0.000 0.000 2.420 3 N HA 0.020 4.760 4.740 -0.000 0.000 0.249 3 N C -1.145 174.365 175.510 -0.000 0.000 1.033 3 N CA -0.008 53.041 53.050 -0.000 0.000 0.944 3 N CB 0.659 39.145 38.487 -0.000 0.000 1.113 3 N HN 0.056 nan 8.380 nan 0.000 0.502 4 Q N 2.907 122.707 119.800 -0.000 0.000 3.184 4 Q HA 0.099 4.439 4.340 -0.000 0.000 0.288 4 Q C -0.377 175.623 176.000 -0.000 0.000 1.412 4 Q CA 0.213 56.016 55.803 -0.000 0.000 0.991 4 Q CB -0.157 28.581 28.738 -0.000 0.000 1.688 4 Q HN 0.420 nan 8.270 nan 0.000 0.554 5 R N 1.375 121.875 120.500 -0.000 0.000 2.604 5 R HA 0.486 4.826 4.340 -0.000 0.000 0.281 5 R C -1.330 174.970 176.300 -0.000 0.000 1.020 5 R CA -0.649 55.451 56.100 -0.000 0.000 0.899 5 R CB 1.170 31.470 30.300 -0.000 0.000 1.205 5 R HN 0.268 nan 8.270 nan 0.000 0.450 6 I N 4.491 125.061 120.570 0.000 0.000 2.390 6 I HA 0.379 4.549 4.170 -0.000 0.000 0.283 6 I C 0.203 176.320 176.117 0.000 0.000 1.016 6 I CA -0.677 60.623 61.300 0.000 0.000 1.151 6 I CB 1.582 39.582 38.000 0.001 0.000 1.293 6 I HN 0.342 nan 8.210 nan 0.000 0.458 7 R N 7.682 128.182 120.500 -0.000 0.000 2.312 7 R HA 0.700 5.040 4.340 -0.000 0.000 0.311 7 R C -1.313 174.987 176.300 -0.000 0.000 1.004 7 R CA -0.311 55.788 56.100 -0.000 0.000 0.902 7 R CB 0.943 31.242 30.300 -0.001 0.000 1.073 7 R HN 0.614 nan 8.270 nan 0.000 0.457 8 I N 4.563 125.133 120.570 -0.000 0.000 2.447 8 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 8 I C -0.329 175.787 176.117 -0.001 0.000 1.023 8 I CA -0.847 60.453 61.300 0.000 0.000 1.083 8 I CB 1.942 39.942 38.000 0.001 0.000 1.245 8 I HN 0.574 nan 8.210 nan 0.000 0.434 9 R N 7.262 127.761 120.500 -0.002 0.000 2.265 9 R HA 0.637 4.977 4.340 -0.000 0.000 0.328 9 R C -1.507 174.791 176.300 -0.004 0.000 0.969 9 R CA -0.459 55.639 56.100 -0.003 0.000 0.832 9 R CB 0.906 31.202 30.300 -0.006 0.000 1.139 9 R HN 0.645 nan 8.270 nan 0.000 0.457 10 L N 3.951 125.173 121.223 -0.002 0.000 2.322 10 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 10 L C -0.229 176.637 176.870 -0.007 0.000 1.036 10 L CA -0.726 54.114 54.840 -0.000 0.000 0.807 10 L CB 1.776 43.838 42.059 0.006 0.000 1.226 10 L HN 0.571 nan 8.230 nan 0.000 0.433 11 K N 1.886 122.279 120.400 -0.013 0.000 2.468 11 K HA 0.843 5.163 4.320 -0.000 0.000 0.252 11 K C -1.670 174.911 176.600 -0.032 0.000 0.932 11 K CA -0.405 55.857 56.287 -0.042 0.000 0.794 11 K CB 2.382 34.844 32.500 -0.063 0.000 1.241 11 K HN 0.703 nan 8.250 nan 0.000 0.428 12 A N 2.886 125.677 122.820 -0.049 0.000 2.594 12 A HA 0.427 4.747 4.320 -0.000 0.000 0.296 12 A C -0.897 176.690 177.584 0.004 0.000 1.061 12 A CA -0.702 51.343 52.037 0.012 0.000 0.689 12 A CB 0.396 19.435 19.000 0.065 0.000 1.280 12 A HN 0.712 nan 8.150 nan 0.000 0.406 13 F N 0.550 120.564 119.950 0.107 0.000 2.558 13 F HA 0.091 4.618 4.527 0.000 0.000 0.298 13 F C 1.028 176.958 175.800 0.216 0.000 1.119 13 F CA 1.540 59.617 58.000 0.128 0.000 1.451 13 F CB 0.633 39.670 39.000 0.062 0.000 1.091 13 F HN 0.620 nan 8.300 nan 0.000 0.563 14 D N -0.860 119.713 120.400 0.288 0.000 2.593 14 D HA 0.048 4.688 4.640 -0.000 0.000 0.251 14 D C 0.534 176.770 176.300 -0.108 0.000 1.140 14 D CA -0.310 53.748 54.000 0.097 0.000 0.855 14 D CB 1.036 41.844 40.800 0.014 0.000 1.267 14 D HN 0.302 nan 8.370 nan 0.000 0.532 15 H N 3.541 122.417 119.070 -0.323 0.000 2.457 15 H HA 0.038 4.594 4.556 -0.000 0.000 0.294 15 H C 1.509 176.715 175.328 -0.203 0.000 1.064 15 H CA 0.987 56.742 56.048 -0.489 0.000 1.330 15 H CB 0.028 29.313 29.762 -0.795 0.000 1.395 15 H HN 0.269 nan 8.280 nan 0.000 0.541 16 R N 0.509 120.708 120.500 -0.502 0.000 2.105 16 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 16 R C 2.144 178.385 176.300 -0.099 0.000 1.135 16 R CA 1.633 57.596 56.100 -0.229 0.000 0.967 16 R CB -0.298 29.841 30.300 -0.268 0.000 0.861 16 R HN 0.387 nan 8.270 nan 0.000 0.442 17 L N 0.166 121.332 121.223 -0.095 0.000 2.240 17 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 17 L C 2.426 179.283 176.870 -0.021 0.000 1.106 17 L CA 0.615 55.431 54.840 -0.042 0.000 0.793 17 L CB -0.202 41.842 42.059 -0.024 0.000 0.927 17 L HN 0.178 nan 8.230 nan 0.000 0.446 18 I N -0.012 120.544 120.570 -0.023 0.000 2.353 18 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 18 I C 1.898 178.015 176.117 -0.000 0.000 1.119 18 I CA 1.249 62.547 61.300 -0.004 0.000 1.417 18 I CB 0.055 38.058 38.000 0.006 0.000 1.078 18 I HN 0.252 nan 8.210 nan 0.000 0.421 19 D N 0.108 120.508 120.400 0.000 0.000 2.144 19 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 19 D C 1.966 178.268 176.300 0.003 0.000 0.978 19 D CA 0.984 54.988 54.000 0.008 0.000 0.833 19 D CB -0.171 40.643 40.800 0.024 0.000 0.961 19 D HN 0.430 nan 8.370 nan 0.000 0.470 20 Q N 0.344 120.142 119.800 -0.002 0.000 2.050 20 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 20 Q C 2.106 178.105 176.000 -0.001 0.000 0.980 20 Q CA 1.566 57.367 55.803 -0.003 0.000 0.840 20 Q CB -0.047 28.686 28.738 -0.009 0.000 0.898 20 Q HN 0.200 nan 8.270 nan 0.000 0.424 21 A N -0.049 122.771 122.820 -0.001 0.000 1.883 21 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 21 A C 2.244 179.829 177.584 0.003 0.000 1.186 21 A CA 2.147 54.185 52.037 0.002 0.000 0.624 21 A CB -1.222 17.781 19.000 0.004 0.000 0.822 21 A HN 0.499 nan 8.150 nan 0.000 0.444 22 T N 0.468 115.024 114.554 0.003 0.000 2.652 22 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 22 T C 2.200 176.902 174.700 0.002 0.000 1.039 22 T CA 1.897 63.999 62.100 0.003 0.000 1.153 22 T CB -0.589 68.281 68.868 0.004 0.000 0.863 22 T HN 0.645 nan 8.240 nan 0.000 0.428 23 A N 1.396 124.217 122.820 0.002 0.000 1.978 23 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 23 A C 2.251 179.836 177.584 0.001 0.000 1.170 23 A CA 1.478 53.516 52.037 0.002 0.000 0.636 23 A CB -0.467 18.534 19.000 0.002 0.000 0.810 23 A HN 0.551 nan 8.150 nan 0.000 0.448 24 E N -0.466 119.734 120.200 0.001 0.000 2.047 24 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 24 E C 1.906 178.507 176.600 0.001 0.000 0.987 24 E CA 1.152 57.553 56.400 0.001 0.000 0.799 24 E CB -0.255 29.446 29.700 0.001 0.000 0.752 24 E HN 0.711 nan 8.360 nan 0.000 0.449 25 I N 0.834 121.405 120.570 0.002 0.000 2.226 25 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 25 I C 2.412 178.530 176.117 0.001 0.000 1.100 25 I CA 0.782 62.083 61.300 0.002 0.000 1.374 25 I CB -0.216 37.785 38.000 0.002 0.000 1.057 25 I HN -0.042 nan 8.210 nan 0.000 0.413 26 V N 0.607 120.522 119.914 0.001 0.000 2.261 26 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 26 V C 2.525 178.619 176.094 0.001 0.000 1.047 26 V CA 2.292 64.593 62.300 0.001 0.000 1.015 26 V CB -0.669 31.155 31.823 0.001 0.000 0.642 26 V HN 0.435 nan 8.190 nan 0.000 0.446 27 E N 0.521 120.721 120.200 0.001 0.000 2.058 27 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 27 E C 2.178 178.778 176.600 0.001 0.000 0.997 27 E CA 2.289 58.689 56.400 0.001 0.000 0.801 27 E CB -0.599 29.102 29.700 0.001 0.000 0.746 27 E HN 0.601 nan 8.360 nan 0.000 0.450 28 T N 0.443 114.998 114.554 0.001 0.000 2.653 28 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 28 T C 1.804 176.504 174.700 0.001 0.000 1.035 28 T CA 1.886 63.987 62.100 0.001 0.000 1.154 28 T CB -0.695 68.174 68.868 0.001 0.000 0.862 28 T HN 0.398 nan 8.240 nan 0.000 0.441 29 A N 1.714 124.534 122.820 0.001 0.000 1.845 29 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 29 A C 2.259 179.844 177.584 0.001 0.000 1.195 29 A CA 1.758 53.795 52.037 0.001 0.000 0.616 29 A CB -0.472 18.528 19.000 0.001 0.000 0.832 29 A HN 0.496 nan 8.150 nan 0.000 0.443 30 K N -0.804 119.597 120.400 0.000 0.000 2.217 30 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 30 K C 2.295 178.896 176.600 0.000 0.000 1.051 30 K CA 0.962 57.250 56.287 0.000 0.000 0.952 30 K CB -0.141 32.360 32.500 0.000 0.000 0.736 30 K HN 0.470 nan 8.250 nan 0.000 0.453 31 R N 1.416 121.916 120.500 0.000 0.000 2.091 31 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 31 R C 1.366 177.666 176.300 0.000 0.000 1.136 31 R CA 2.026 58.127 56.100 0.000 0.000 0.959 31 R CB -0.315 29.985 30.300 0.001 0.000 0.856 31 R HN 0.219 nan 8.270 nan 0.000 0.437 32 T N -3.173 111.381 114.554 0.001 0.000 3.206 32 T HA 0.293 4.643 4.350 -0.000 0.000 0.253 32 T C 1.004 175.704 174.700 0.000 0.000 1.042 32 T CA 0.279 62.379 62.100 0.001 0.000 0.931 32 T CB 0.664 69.532 68.868 0.001 0.000 1.029 32 T HN 0.455 nan 8.240 nan 0.000 0.564 33 G N 0.581 109.381 108.800 0.000 0.000 2.159 33 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.256 33 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.256 33 G C 0.293 175.193 174.900 0.000 0.000 0.977 33 G CA -0.140 44.960 45.100 0.000 0.000 0.652 33 G HN 1.159 nan 8.290 nan 0.000 0.531 34 A N -0.784 122.036 122.820 0.000 0.000 2.256 34 A HA 0.854 5.174 4.320 -0.000 0.000 0.318 34 A C 0.348 177.932 177.584 0.000 0.000 1.103 34 A CA -0.224 51.813 52.037 0.000 0.000 0.860 34 A CB 0.864 19.864 19.000 0.000 0.000 1.182 34 A HN 0.262 nan 8.150 nan 0.000 0.501 35 Q N -0.859 118.941 119.800 0.000 0.000 2.252 35 Q HA 0.653 4.993 4.340 -0.000 0.000 0.256 35 Q C -1.218 174.782 176.000 0.000 0.000 1.020 35 Q CA -0.630 55.173 55.803 0.000 0.000 0.913 35 Q CB 1.904 30.642 28.738 -0.000 0.000 1.286 35 Q HN 0.464 nan 8.270 nan 0.000 0.480 36 V N 0.775 120.689 119.914 0.000 0.000 2.735 36 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 36 V C -0.909 175.185 176.094 -0.000 0.000 1.061 36 V CA -0.598 61.702 62.300 0.000 0.000 0.913 36 V CB 2.263 34.087 31.823 0.000 0.000 1.005 36 V HN 0.580 nan 8.190 nan 0.000 0.428 37 R N 2.524 123.023 120.500 -0.000 0.000 2.599 37 R HA 0.718 5.058 4.340 -0.000 0.000 0.295 37 R C 0.443 176.743 176.300 -0.000 0.000 0.963 37 R CA 0.183 56.283 56.100 -0.000 0.000 0.883 37 R CB 1.846 32.146 30.300 -0.001 0.000 1.171 37 R HN 1.146 nan 8.270 nan 0.000 0.450 38 G N 3.417 112.217 108.800 -0.000 0.000 2.528 38 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.262 38 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.262 38 G C -2.225 172.675 174.900 -0.000 0.000 1.200 38 G CA -0.623 44.477 45.100 -0.000 0.000 0.951 38 G HN 0.523 nan 8.290 nan 0.000 0.566 39 P HA 0.564 nan 4.420 nan 0.000 0.274 39 P C -0.005 177.295 177.300 0.001 0.000 1.237 39 P CA 0.042 63.143 63.100 0.001 0.000 0.793 39 P CB 0.770 32.471 31.700 0.002 0.000 0.977 40 I N -2.028 118.543 120.570 0.001 0.000 2.740 40 I HA 0.646 4.816 4.170 -0.000 0.000 0.303 40 I C -2.769 173.351 176.117 0.005 0.000 1.044 40 I CA -3.319 57.982 61.300 0.002 0.000 1.064 40 I CB 2.355 40.355 38.000 0.000 0.000 1.249 40 I HN 0.087 nan 8.210 nan 0.000 0.433 41 P HA 0.483 nan 4.420 nan 0.000 0.287 41 P C -1.252 176.054 177.300 0.009 0.000 1.270 41 P CA -0.506 62.602 63.100 0.014 0.000 0.844 41 P CB 1.895 33.605 31.700 0.016 0.000 1.068 42 L N 3.136 124.366 121.223 0.010 0.000 2.334 42 L HA 0.490 4.830 4.340 -0.000 0.000 0.276 42 L C -2.095 174.772 176.870 -0.004 0.000 1.014 42 L CA -2.303 52.537 54.840 -0.000 0.000 0.815 42 L CB 1.405 43.460 42.059 -0.007 0.000 1.268 42 L HN 0.218 nan 8.230 nan 0.000 0.428 43 P HA 0.225 nan 4.420 nan 0.000 0.275 43 P C -0.922 176.360 177.300 -0.031 0.000 1.227 43 P CA -0.279 62.810 63.100 -0.017 0.000 0.781 43 P CB 0.830 32.522 31.700 -0.014 0.000 0.906 44 T N -0.214 114.313 114.554 -0.046 0.000 2.876 44 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 44 T C 0.854 175.520 174.700 -0.055 0.000 1.014 44 T CA -0.993 61.069 62.100 -0.062 0.000 0.986 44 T CB 2.136 70.941 68.868 -0.105 0.000 1.021 44 T HN 0.146 nan 8.240 nan 0.000 0.458 45 R N 0.984 121.456 120.500 -0.046 0.000 2.100 45 R HA 0.093 4.433 4.340 -0.000 0.000 0.220 45 R C 1.681 177.958 176.300 -0.038 0.000 1.091 45 R CA 0.759 56.838 56.100 -0.034 0.000 0.986 45 R CB -0.377 29.908 30.300 -0.024 0.000 0.888 45 R HN 0.834 nan 8.270 nan 0.000 0.444 46 S N 0.555 116.225 115.700 -0.050 0.000 2.549 46 S HA 0.156 4.626 4.470 -0.000 0.000 0.260 46 S C 1.123 175.682 174.600 -0.068 0.000 1.217 46 S CA -0.456 57.718 58.200 -0.043 0.000 1.001 46 S CB 0.653 63.826 63.200 -0.044 0.000 1.059 46 S HN 0.077 nan 8.310 nan 0.000 0.537 47 R N -0.082 120.392 120.500 -0.044 0.000 2.334 47 R HA 0.190 4.530 4.340 -0.000 0.000 0.216 47 R C -0.202 175.981 176.300 -0.194 0.000 0.905 47 R CA 0.101 56.174 56.100 -0.045 0.000 1.064 47 R CB -0.028 30.347 30.300 0.125 0.000 1.046 47 R HN 0.541 nan 8.270 nan 0.000 0.508 48 T N 1.364 115.745 114.554 -0.289 0.000 2.780 48 T HA 0.157 4.507 4.350 -0.000 0.000 0.294 48 T C -0.178 174.310 174.700 -0.353 0.000 0.949 48 T CA -0.183 61.661 62.100 -0.426 0.000 1.074 48 T CB 0.824 69.431 68.868 -0.434 0.000 0.910 48 T HN 0.114 nan 8.240 nan 0.000 0.501 49 H N 2.633 121.627 119.070 -0.126 0.000 2.505 49 H HA 0.501 5.057 4.556 -0.000 0.000 0.351 49 H C -0.210 175.076 175.328 -0.070 0.000 1.151 49 H CA -0.366 55.649 56.048 -0.055 0.000 1.339 49 H CB 1.072 30.840 29.762 0.010 0.000 1.483 49 H HN 0.357 nan 8.280 nan 0.000 0.558 50 L N 2.927 124.202 121.223 0.087 0.000 2.470 50 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 50 L C -0.418 176.471 176.870 0.031 0.000 0.964 50 L CA -0.757 54.098 54.840 0.025 0.000 0.839 50 L CB 1.937 43.992 42.059 -0.008 0.000 1.276 50 L HN 0.397 nan 8.230 nan 0.000 0.403 51 R N 3.588 124.099 120.500 0.018 0.000 2.750 51 R HA 0.692 5.032 4.340 -0.000 0.000 0.281 51 R C -1.340 174.963 176.300 0.005 0.000 0.972 51 R CA -0.768 55.339 56.100 0.013 0.000 0.912 51 R CB 2.934 33.242 30.300 0.014 0.000 1.187 51 R HN 0.520 nan 8.270 nan 0.000 0.464 52 L N 1.541 122.766 121.223 0.003 0.000 2.410 52 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 52 L C -1.275 175.595 176.870 0.001 0.000 0.983 52 L CA -0.957 53.883 54.840 0.001 0.000 0.822 52 L CB 2.181 44.239 42.059 -0.001 0.000 1.285 52 L HN 0.354 nan 8.230 nan 0.000 0.409 53 V N 3.974 123.889 119.914 0.001 0.000 2.733 53 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 53 V C -1.487 174.607 176.094 0.000 0.000 1.084 53 V CA -0.481 61.819 62.300 0.001 0.000 0.905 53 V CB 2.448 34.272 31.823 0.001 0.000 1.010 53 V HN 0.706 nan 8.190 nan 0.000 0.424 54 D N 5.716 126.116 120.400 -0.000 0.000 2.192 54 D HA 0.551 5.191 4.640 -0.000 0.000 0.246 54 D C -0.495 175.805 176.300 0.000 0.000 1.042 54 D CA 0.135 54.135 54.000 -0.000 0.000 0.847 54 D CB 2.344 43.144 40.800 -0.000 0.000 1.186 54 D HN 0.478 nan 8.370 nan 0.000 0.461 55 I N 2.189 122.760 120.570 0.000 0.000 2.355 55 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 55 I C 0.212 176.329 176.117 0.000 0.000 0.999 55 I CA -0.869 60.431 61.300 0.000 0.000 1.163 55 I CB 1.485 39.486 38.000 0.000 0.000 1.316 55 I HN 0.089 nan 8.210 nan 0.000 0.454 56 V N 1.432 121.346 119.914 0.000 0.000 3.096 56 V HA 0.556 4.676 4.120 -0.000 0.000 0.319 56 V C 0.362 176.456 176.094 0.000 0.000 1.103 56 V CA -0.697 61.603 62.300 -0.000 0.000 1.016 56 V CB 1.524 33.346 31.823 -0.000 0.000 1.090 56 V HN 0.879 nan 8.190 nan 0.000 0.449 57 E N -0.219 119.981 120.200 0.000 0.000 2.440 57 E HA -0.139 4.211 4.350 -0.000 0.000 0.246 57 E C -2.156 174.444 176.600 0.000 0.000 1.165 57 E CA 0.575 56.975 56.400 0.000 0.000 0.726 57 E CB -1.221 28.479 29.700 0.000 0.000 1.271 57 E HN 0.854 nan 8.360 nan 0.000 0.397 58 P HA 0.023 nan 4.420 nan 0.000 0.274 58 P C 0.088 177.388 177.300 0.000 0.000 1.237 58 P CA 0.142 63.242 63.100 0.000 0.000 0.793 58 P CB 1.086 32.786 31.700 0.000 0.000 0.977 59 T N -1.902 112.652 114.554 0.000 0.000 2.919 59 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 59 T C 1.091 175.792 174.700 0.001 0.000 1.020 59 T CA -0.480 61.620 62.100 0.000 0.000 0.994 59 T CB 0.807 69.675 68.868 0.000 0.000 1.180 59 T HN 0.169 nan 8.240 nan 0.000 0.566 60 E N 0.208 120.408 120.200 0.001 0.000 2.110 60 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 60 E C 2.047 178.647 176.600 0.001 0.000 0.988 60 E CA 1.127 57.527 56.400 0.001 0.000 0.804 60 E CB -0.259 29.442 29.700 0.001 0.000 0.745 60 E HN 0.604 nan 8.360 nan 0.000 0.458 61 K N 0.162 120.562 120.400 0.001 0.000 2.074 61 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 61 K C 2.199 178.800 176.600 0.001 0.000 1.048 61 K CA 1.825 58.112 56.287 0.001 0.000 0.926 61 K CB -0.434 32.066 32.500 0.001 0.000 0.713 61 K HN 0.172 nan 8.250 nan 0.000 0.444 62 T N 1.174 115.729 114.554 0.001 0.000 2.643 62 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 62 T C 2.098 176.799 174.700 0.001 0.000 1.045 62 T CA 1.440 63.541 62.100 0.001 0.000 1.155 62 T CB -0.380 68.489 68.868 0.001 0.000 0.863 62 T HN -0.052 nan 8.240 nan 0.000 0.420 63 V N 2.042 121.956 119.914 0.001 0.000 2.324 63 V HA -0.221 3.898 4.120 -0.000 0.000 0.250 63 V C 2.501 178.595 176.094 0.001 0.000 1.060 63 V CA 1.759 64.060 62.300 0.001 0.000 1.042 63 V CB -0.560 31.264 31.823 0.001 0.000 0.650 63 V HN 0.526 nan 8.190 nan 0.000 0.450 64 D N -0.180 120.220 120.400 0.001 0.000 2.097 64 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 64 D C 2.228 178.529 176.300 0.001 0.000 0.989 64 D CA 1.636 55.637 54.000 0.001 0.000 0.827 64 D CB 0.110 40.911 40.800 0.001 0.000 0.966 64 D HN 0.433 nan 8.370 nan 0.000 0.456 65 A N 0.894 123.714 122.820 0.001 0.000 1.933 65 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 65 A C 2.433 180.018 177.584 0.002 0.000 1.175 65 A CA 0.854 52.892 52.037 0.001 0.000 0.628 65 A CB -0.707 18.294 19.000 0.001 0.000 0.814 65 A HN 0.236 nan 8.150 nan 0.000 0.444 66 L N -1.222 120.002 121.223 0.002 0.000 2.056 66 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 66 L C 2.533 179.404 176.870 0.002 0.000 1.078 66 L CA 0.982 55.823 54.840 0.002 0.000 0.749 66 L CB -0.385 41.675 42.059 0.002 0.000 0.901 66 L HN 0.312 nan 8.230 nan 0.000 0.433 67 M N -1.004 118.597 119.600 0.002 0.000 2.460 67 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 67 M C 1.803 178.105 176.300 0.002 0.000 1.071 67 M CA 1.255 56.556 55.300 0.002 0.000 1.096 67 M CB -1.088 31.514 32.600 0.002 0.000 1.408 67 M HN 0.126 nan 8.290 nan 0.000 0.463 68 R N 0.374 120.875 120.500 0.002 0.000 2.515 68 R HA 0.189 4.529 4.340 -0.000 0.000 0.294 68 R C -0.855 175.446 176.300 0.002 0.000 1.021 68 R CA -0.194 55.908 56.100 0.002 0.000 1.081 68 R CB 0.202 30.503 30.300 0.002 0.000 1.263 68 R HN 0.077 nan 8.270 nan 0.000 0.557 69 L N 0.410 121.635 121.223 0.003 0.000 2.325 69 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 69 L C -1.036 175.836 176.870 0.004 0.000 1.023 69 L CA -0.244 54.598 54.840 0.003 0.000 0.811 69 L CB 1.800 43.860 42.059 0.003 0.000 1.249 69 L HN -0.054 nan 8.230 nan 0.000 0.431 70 D N 4.188 124.590 120.400 0.004 0.000 2.440 70 D HA 0.267 4.907 4.640 -0.000 0.000 0.252 70 D C -1.059 175.244 176.300 0.005 0.000 1.180 70 D CA -0.370 53.632 54.000 0.004 0.000 0.894 70 D CB 1.173 41.976 40.800 0.004 0.000 1.111 70 D HN 0.246 nan 8.370 nan 0.000 0.544 71 L N 1.798 123.025 121.223 0.006 0.000 2.421 71 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 71 L C 1.033 177.908 176.870 0.008 0.000 1.122 71 L CA -0.654 54.190 54.840 0.007 0.000 0.804 71 L CB 0.752 42.816 42.059 0.008 0.000 1.150 71 L HN 0.399 nan 8.230 nan 0.000 0.457 72 A N 1.400 124.225 122.820 0.008 0.000 2.425 72 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 72 A C 0.372 177.966 177.584 0.016 0.000 1.077 72 A CA 0.011 52.053 52.037 0.009 0.000 0.781 72 A CB -0.200 18.803 19.000 0.004 0.000 1.020 72 A HN 0.912 nan 8.150 nan 0.000 0.494 73 A N 0.457 123.287 122.820 0.016 0.000 2.561 73 A HA 0.446 4.766 4.320 -0.000 0.000 0.234 73 A C 1.728 179.335 177.584 0.040 0.000 1.055 73 A CA 1.013 53.065 52.037 0.025 0.000 0.756 73 A CB -0.775 18.235 19.000 0.018 0.000 0.986 73 A HN 2.789 nan 8.150 nan 0.000 0.505 74 G N 0.257 109.093 108.800 0.060 0.000 2.234 74 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 74 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 74 G C 0.224 175.185 174.900 0.101 0.000 0.987 74 G CA 0.251 45.414 45.100 0.104 0.000 0.625 74 G HN 1.579 nan 8.290 nan 0.000 0.532 75 V N 1.849 121.798 119.914 0.059 0.000 2.364 75 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 75 V C -0.249 175.865 176.094 0.033 0.000 1.036 75 V CA -0.671 61.654 62.300 0.041 0.000 0.880 75 V CB 1.667 33.505 31.823 0.025 0.000 0.991 75 V HN 0.301 nan 8.190 nan 0.000 0.460 76 D N 3.609 124.024 120.400 0.025 0.000 2.308 76 D HA 0.567 5.207 4.640 -0.000 0.000 0.242 76 D C -0.975 175.329 176.300 0.007 0.000 1.059 76 D CA -0.048 53.964 54.000 0.019 0.000 0.830 76 D CB 2.451 43.262 40.800 0.018 0.000 1.161 76 D HN 0.307 nan 8.370 nan 0.000 0.494 77 V N 2.901 122.820 119.914 0.008 0.000 2.769 77 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 77 V C -0.365 175.731 176.094 0.003 0.000 1.061 77 V CA -0.779 61.524 62.300 0.005 0.000 0.931 77 V CB 2.235 34.062 31.823 0.006 0.000 1.010 77 V HN 0.461 nan 8.190 nan 0.000 0.433 78 Q N 2.947 122.747 119.800 0.001 0.000 2.285 78 Q HA 0.680 5.020 4.340 -0.000 0.000 0.269 78 Q C -1.559 174.441 176.000 0.000 0.000 1.030 78 Q CA -0.389 55.414 55.803 0.000 0.000 0.788 78 Q CB 2.985 31.722 28.738 -0.002 0.000 1.266 78 Q HN 0.657 nan 8.270 nan 0.000 0.438 79 I N 1.082 121.653 120.570 0.001 0.000 2.465 79 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 79 I C -0.529 175.588 176.117 0.001 0.000 1.014 79 I CA -0.634 60.667 61.300 0.001 0.000 1.093 79 I CB 2.213 40.214 38.000 0.002 0.000 1.267 79 I HN 0.410 nan 8.210 nan 0.000 0.431 80 S N 6.440 122.140 115.700 0.000 0.000 2.552 80 S HA 0.648 5.118 4.470 -0.000 0.000 0.314 80 S C -0.665 173.935 174.600 0.000 0.000 1.099 80 S CA -0.497 57.703 58.200 0.000 0.000 1.070 80 S CB 1.179 64.379 63.200 -0.000 0.000 0.998 80 S HN 0.261 nan 8.310 nan 0.000 0.474 81 L N 3.127 124.351 121.223 0.000 0.000 2.307 81 L HA 0.811 5.151 4.340 -0.000 0.000 0.284 81 L C 0.827 177.697 176.870 0.000 0.000 1.023 81 L CA 0.327 55.167 54.840 0.000 0.000 0.810 81 L CB 0.910 42.969 42.059 0.001 0.000 1.231 81 L HN 0.916 nan 8.230 nan 0.000 0.423 82 G N 0.000 108.800 108.800 0.000 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925