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 3dj3_1_B DATA FIRST_RESID 12 DATA SEQUENCE VVQRVEIHKL RQGENLILGF SIGGGIDQDP SQNPFSEDKT DKGIYVTRVS DATA SEQUENCE EGGPAEIAGL QIGDKIMQVN GWDMTMVTHD QARKRLTKRS EEVVRLLVTR DATA SEQUENCE Q 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.081 176.094 -0.021 0.000 1.182 12 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 12 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 13 V N 0.604 120.506 119.914 -0.021 0.000 2.843 13 V HA 0.612 4.733 4.120 0.001 0.000 0.305 13 V C 0.043 176.118 176.094 -0.032 0.000 1.065 13 V CA 0.148 62.431 62.300 -0.028 0.000 1.116 13 V CB 0.687 32.496 31.823 -0.022 0.000 0.968 13 V HN 0.982 nan 8.190 nan 0.000 0.487 14 Q N 1.648 121.423 119.800 -0.041 0.000 2.479 14 Q HA 0.467 4.808 4.340 0.001 0.000 0.276 14 Q C -1.168 174.804 176.000 -0.048 0.000 0.989 14 Q CA -0.784 54.993 55.803 -0.044 0.000 0.864 14 Q CB 2.768 31.475 28.738 -0.053 0.000 1.444 14 Q HN 0.717 nan 8.270 nan 0.000 0.388 15 R N 0.688 121.164 120.500 -0.041 0.000 2.474 15 R HA 0.737 5.077 4.340 0.001 0.000 0.295 15 R C -1.085 175.185 176.300 -0.051 0.000 0.980 15 R CA -0.601 55.476 56.100 -0.038 0.000 0.934 15 R CB 1.567 31.854 30.300 -0.023 0.000 1.101 15 R HN 0.278 nan 8.270 nan 0.000 0.469 16 V N 2.250 122.130 119.914 -0.057 0.000 2.623 16 V HA 0.214 4.335 4.120 0.001 0.000 0.304 16 V C -0.544 175.517 176.094 -0.056 0.000 1.054 16 V CA -0.770 61.485 62.300 -0.076 0.000 0.882 16 V CB 2.013 33.766 31.823 -0.117 0.000 1.002 16 V HN 0.669 nan 8.190 nan 0.000 0.424 17 E N 4.692 124.854 120.200 -0.064 0.000 2.101 17 E HA 0.465 4.816 4.350 0.001 0.000 0.260 17 E C -1.068 175.467 176.600 -0.108 0.000 0.897 17 E CA -0.325 56.056 56.400 -0.031 0.000 0.744 17 E CB 1.398 31.106 29.700 0.014 0.000 1.140 17 E HN 0.592 nan 8.360 nan 0.000 0.419 18 I N 4.156 124.713 120.570 -0.021 0.000 2.304 18 I HA 0.176 4.347 4.170 0.001 0.000 0.291 18 I C 0.191 176.390 176.117 0.136 0.000 1.018 18 I CA -0.503 60.787 61.300 -0.017 0.000 1.260 18 I CB 0.584 38.611 38.000 0.046 0.000 1.390 18 I HN 0.291 nan 8.210 nan 0.000 0.475 19 H N 6.250 125.333 119.070 0.021 0.000 2.640 19 H HA 0.271 4.827 4.556 0.000 0.000 0.297 19 H C -0.382 174.958 175.328 0.020 0.000 1.073 19 H CA -0.935 55.123 56.048 0.016 0.000 1.305 19 H CB 0.780 30.547 29.762 0.010 0.000 1.404 19 H HN 0.435 nan 8.280 nan 0.000 0.459 20 K N 2.242 122.721 120.400 0.131 0.000 2.355 20 K HA 0.072 4.392 4.320 0.001 0.000 0.270 20 K C -0.373 176.263 176.600 0.059 0.000 1.003 20 K CA -0.461 55.870 56.287 0.073 0.000 0.957 20 K CB 0.883 33.406 32.500 0.038 0.000 0.939 20 K HN 0.243 nan 8.250 nan 0.000 0.482 21 L N 3.154 124.402 121.223 0.041 0.000 2.265 21 L HA 0.242 4.583 4.340 0.001 0.000 0.289 21 L C -0.260 176.619 176.870 0.014 0.000 1.033 21 L CA -0.133 54.725 54.840 0.030 0.000 0.814 21 L CB 0.967 43.043 42.059 0.028 0.000 1.203 21 L HN 0.493 nan 8.230 nan 0.000 0.423 22 R N 4.251 124.757 120.500 0.010 0.000 2.308 22 R HA 0.386 4.726 4.340 0.001 0.000 0.305 22 R C -0.853 175.448 176.300 0.002 0.000 1.053 22 R CA -0.175 55.926 56.100 0.002 0.000 0.957 22 R CB 0.633 30.933 30.300 -0.000 0.000 1.022 22 R HN 0.758 nan 8.270 nan 0.000 0.461 23 Q N 3.651 123.450 119.800 -0.002 0.000 3.122 23 Q HA 0.247 4.587 4.340 0.001 0.000 0.282 23 Q C 0.091 176.089 176.000 -0.004 0.000 0.947 23 Q CA 0.030 55.832 55.803 -0.002 0.000 0.812 23 Q CB 1.831 30.568 28.738 -0.002 0.000 1.333 23 Q HN 1.139 nan 8.270 nan 0.000 0.430 24 G N 1.365 110.163 108.800 -0.004 0.000 2.728 24 G HA2 -0.318 3.643 3.960 0.001 0.000 0.269 24 G HA3 -0.318 3.643 3.960 0.001 0.000 0.269 24 G C 0.611 175.507 174.900 -0.007 0.000 1.334 24 G CA 0.051 45.148 45.100 -0.005 0.000 0.974 24 G HN 0.455 nan 8.290 nan 0.000 0.550 25 E N 1.731 121.926 120.200 -0.008 0.000 2.385 25 E HA 0.131 4.482 4.350 0.001 0.000 0.194 25 E C 1.119 177.711 176.600 -0.013 0.000 1.013 25 E CA 0.242 56.636 56.400 -0.010 0.000 0.866 25 E CB -0.107 29.587 29.700 -0.010 0.000 0.832 25 E HN 0.421 nan 8.360 nan 0.000 0.500 26 N N 0.156 118.848 118.700 -0.013 0.000 2.463 26 N HA 0.380 5.120 4.740 0.001 0.000 0.270 26 N C -0.860 174.641 175.510 -0.016 0.000 1.205 26 N CA -0.133 52.907 53.050 -0.017 0.000 0.974 26 N CB 0.881 39.358 38.487 -0.017 0.000 1.197 26 N HN -0.123 nan 8.380 nan 0.000 0.504 27 L N 1.801 123.011 121.223 -0.021 0.000 2.482 27 L HA 0.450 4.791 4.340 0.001 0.000 0.269 27 L C -1.378 175.477 176.870 -0.025 0.000 0.967 27 L CA -0.556 54.274 54.840 -0.017 0.000 0.851 27 L CB 1.444 43.491 42.059 -0.020 0.000 1.242 27 L HN 0.389 nan 8.230 nan 0.000 0.404 28 I N 3.391 123.952 120.570 -0.014 0.000 2.353 28 I HA 0.243 4.413 4.170 0.001 0.000 0.293 28 I C 0.738 176.853 176.117 -0.003 0.000 0.992 28 I CA 0.225 61.513 61.300 -0.019 0.000 1.268 28 I CB 1.661 39.656 38.000 -0.008 0.000 1.387 28 I HN 0.561 nan 8.210 nan 0.000 0.478 29 L N 4.382 125.585 121.223 -0.034 0.000 2.253 29 L HA 0.291 4.632 4.340 0.001 0.000 0.205 29 L C 1.295 178.241 176.870 0.127 0.000 1.078 29 L CA 0.613 55.470 54.840 0.029 0.000 0.805 29 L CB -0.187 41.795 42.059 -0.129 0.000 0.963 29 L HN 0.971 nan 8.230 nan 0.000 0.459 30 G N 0.473 109.304 108.800 0.051 0.000 2.255 30 G HA2 -0.269 3.691 3.960 0.001 0.000 0.239 30 G HA3 -0.269 3.691 3.960 0.001 0.000 0.239 30 G C -0.164 174.885 174.900 0.248 0.000 1.083 30 G CA 0.142 45.310 45.100 0.113 0.000 0.826 30 G HN 0.339 nan 8.290 nan 0.000 0.493 31 F N -2.255 117.691 119.950 -0.007 0.000 2.799 31 F HA 0.783 5.311 4.527 0.001 0.000 0.316 31 F C -0.633 175.170 175.800 0.005 0.000 1.155 31 F CA -0.880 57.117 58.000 -0.004 0.000 0.916 31 F CB 0.551 39.539 39.000 -0.018 0.000 1.294 31 F HN 0.252 nan 8.300 nan 0.000 0.447 32 S N 1.351 117.140 115.700 0.148 0.000 2.599 32 S HA 0.878 5.348 4.470 0.001 0.000 0.294 32 S C -0.922 173.801 174.600 0.204 0.000 1.094 32 S CA -0.640 57.590 58.200 0.050 0.000 0.931 32 S CB 1.914 65.158 63.200 0.073 0.000 1.093 32 S HN 0.910 nan 8.310 nan 0.000 0.488 33 I N -1.102 119.559 120.570 0.153 0.000 2.785 33 I HA 1.018 5.189 4.170 0.001 0.000 0.302 33 I C -0.076 176.229 176.117 0.313 0.000 1.069 33 I CA -0.794 60.632 61.300 0.211 0.000 1.045 33 I CB 1.980 40.051 38.000 0.118 0.000 1.236 33 I HN 0.673 nan 8.210 nan 0.000 0.429 34 G N 1.675 110.673 108.800 0.332 0.000 2.569 34 G HA2 0.802 4.763 3.960 0.001 0.000 0.300 34 G HA3 0.802 4.763 3.960 0.001 0.000 0.300 34 G C -0.380 174.745 174.900 0.376 0.000 1.269 34 G CA -0.624 44.703 45.100 0.379 0.000 0.959 34 G HN 1.525 nan 8.290 nan 0.000 0.478 35 G N -1.428 107.587 108.800 0.358 0.000 2.526 35 G HA2 0.603 4.563 3.960 0.001 0.000 0.250 35 G HA3 0.603 4.563 3.960 0.001 0.000 0.250 35 G C 0.317 175.408 174.900 0.318 0.000 1.289 35 G CA 0.631 45.913 45.100 0.303 0.000 0.947 35 G HN 2.909 nan 8.290 nan 0.000 0.517 36 G N -2.203 106.723 108.800 0.209 0.000 2.525 36 G HA2 0.403 4.364 3.960 0.001 0.000 0.685 36 G HA3 0.403 4.364 3.960 0.001 0.000 0.685 36 G C 0.890 175.864 174.900 0.123 0.000 1.285 36 G CA 0.333 45.529 45.100 0.161 0.000 0.849 36 G HN 2.294 nan 8.290 nan 0.000 0.653 37 I N -1.712 118.916 120.570 0.095 0.000 2.335 37 I HA -0.025 4.146 4.170 0.001 0.000 0.251 37 I C 1.715 177.873 176.117 0.068 0.000 1.129 37 I CA 2.108 63.453 61.300 0.075 0.000 1.402 37 I CB -0.232 37.804 38.000 0.061 0.000 1.069 37 I HN 0.488 nan 8.210 nan 0.000 0.424 38 D N 0.406 120.852 120.400 0.076 0.000 2.325 38 D HA 0.017 4.658 4.640 0.001 0.000 0.225 38 D C 0.380 176.711 176.300 0.052 0.000 1.096 38 D CA 0.064 54.099 54.000 0.059 0.000 0.844 38 D CB -0.022 40.813 40.800 0.060 0.000 0.925 38 D HN 0.462 nan 8.370 nan 0.000 0.513 39 Q N 0.574 120.412 119.800 0.064 0.000 2.345 39 Q HA 0.248 4.589 4.340 0.001 0.000 0.268 39 Q C -1.055 174.971 176.000 0.044 0.000 1.054 39 Q CA -0.716 55.117 55.803 0.049 0.000 0.835 39 Q CB 1.948 30.730 28.738 0.073 0.000 1.339 39 Q HN 0.048 nan 8.270 nan 0.000 0.447 40 D N 2.397 122.812 120.400 0.025 0.000 2.348 40 D HA 0.119 4.759 4.640 0.001 0.000 0.259 40 D C -1.644 174.670 176.300 0.024 0.000 1.296 40 D CA -1.571 52.441 54.000 0.019 0.000 0.931 40 D CB 0.893 41.696 40.800 0.005 0.000 1.067 40 D HN 0.094 nan 8.370 nan 0.000 0.503 41 P HA -0.146 nan 4.420 nan 0.000 0.223 41 P C 0.713 178.015 177.300 0.003 0.000 1.140 41 P CA 0.863 63.983 63.100 0.034 0.000 0.783 41 P CB 0.285 32.008 31.700 0.038 0.000 0.759 42 S N -1.356 114.341 115.700 -0.006 0.000 2.458 42 S HA -0.055 4.415 4.470 0.001 0.000 0.223 42 S C 1.756 176.335 174.600 -0.035 0.000 1.019 42 S CA 0.585 58.769 58.200 -0.026 0.000 0.937 42 S CB -0.368 62.819 63.200 -0.022 0.000 0.788 42 S HN 0.229 nan 8.310 nan 0.000 0.511 43 Q N 1.532 121.320 119.800 -0.020 0.000 2.167 43 Q HA 0.028 4.369 4.340 0.001 0.000 0.202 43 Q C 0.784 176.770 176.000 -0.024 0.000 0.970 43 Q CA 0.511 56.301 55.803 -0.022 0.000 0.855 43 Q CB -0.657 28.074 28.738 -0.011 0.000 0.911 43 Q HN 0.601 nan 8.270 nan 0.000 0.438 44 N N 3.120 121.814 118.700 -0.010 0.000 2.415 44 N HA 0.031 4.771 4.740 0.001 0.000 0.250 44 N C -1.742 173.700 175.510 -0.115 0.000 1.127 44 N CA -1.200 51.849 53.050 -0.001 0.000 0.945 44 N CB 0.991 39.511 38.487 0.055 0.000 1.196 44 N HN -0.103 nan 8.380 nan 0.000 0.499 45 P HA -0.102 nan 4.420 nan 0.000 0.236 45 P C -0.196 176.708 177.300 -0.659 0.000 1.172 45 P CA 0.820 63.654 63.100 -0.443 0.000 0.759 45 P CB -0.047 31.314 31.700 -0.565 0.000 0.843 46 F N -0.120 119.663 119.950 -0.279 0.000 2.683 46 F HA 0.134 4.662 4.527 0.001 0.000 0.306 46 F C 1.177 176.490 175.800 -0.813 0.000 1.102 46 F CA -0.447 57.263 58.000 -0.484 0.000 1.244 46 F CB -0.144 38.542 39.000 -0.524 0.000 1.029 46 F HN -0.174 nan 8.300 nan 0.000 0.545 47 S N -0.297 115.164 115.700 -0.397 0.000 2.528 47 S HA 0.158 4.629 4.470 0.001 0.000 0.277 47 S C 0.991 175.524 174.600 -0.111 0.000 1.297 47 S CA -0.564 57.473 58.200 -0.271 0.000 1.052 47 S CB 1.123 64.270 63.200 -0.089 0.000 0.917 47 S HN 0.421 nan 8.310 nan 0.000 0.492 48 E N 2.548 122.743 120.200 -0.007 0.000 2.077 48 E HA -0.082 4.268 4.350 0.001 0.000 0.193 48 E C 0.264 176.875 176.600 0.018 0.000 0.989 48 E CA 1.604 58.023 56.400 0.031 0.000 0.800 48 E CB -0.123 29.629 29.700 0.087 0.000 0.746 48 E HN 0.972 nan 8.360 nan 0.000 0.452 49 D N -1.688 118.729 120.400 0.028 0.000 2.989 49 D HA 0.201 4.842 4.640 0.001 0.000 0.284 49 D C 0.321 176.632 176.300 0.018 0.000 1.212 49 D CA -0.818 53.194 54.000 0.020 0.000 1.055 49 D CB 0.426 41.244 40.800 0.030 0.000 1.351 49 D HN -0.358 nan 8.370 nan 0.000 0.611 50 K N -0.797 119.614 120.400 0.018 0.000 2.444 50 K HA 0.117 4.438 4.320 0.001 0.000 0.193 50 K C 0.852 177.469 176.600 0.027 0.000 1.024 50 K CA 0.716 57.014 56.287 0.017 0.000 1.077 50 K CB 0.153 32.660 32.500 0.011 0.000 0.833 50 K HN 0.676 nan 8.250 nan 0.000 0.517 51 T N -2.890 111.686 114.554 0.037 0.000 3.145 51 T HA 0.091 4.441 4.350 0.001 0.000 0.281 51 T C 0.047 174.785 174.700 0.064 0.000 1.003 51 T CA -0.498 61.629 62.100 0.044 0.000 0.901 51 T CB 0.123 69.014 68.868 0.038 0.000 1.112 51 T HN -0.226 nan 8.240 nan 0.000 0.535 52 D N 2.422 122.870 120.400 0.079 0.000 2.508 52 D HA 0.185 4.825 4.640 0.001 0.000 0.224 52 D C 0.867 177.262 176.300 0.159 0.000 1.171 52 D CA -0.293 53.784 54.000 0.129 0.000 1.006 52 D CB 0.496 41.389 40.800 0.155 0.000 1.073 52 D HN 0.144 nan 8.370 nan 0.000 0.513 53 K N 1.584 122.062 120.400 0.130 0.000 2.546 53 K HA 0.142 4.462 4.320 0.001 0.000 0.198 53 K C 0.984 177.674 176.600 0.150 0.000 1.028 53 K CA -0.236 56.128 56.287 0.129 0.000 1.150 53 K CB 0.091 32.645 32.500 0.090 0.000 0.876 53 K HN 0.344 nan 8.250 nan 0.000 0.508 54 G N 1.319 110.240 108.800 0.202 0.000 2.614 54 G HA2 0.134 4.094 3.960 0.001 0.000 0.239 54 G HA3 0.134 4.094 3.960 0.001 0.000 0.239 54 G C 0.024 175.006 174.900 0.136 0.000 1.240 54 G CA -0.526 44.640 45.100 0.110 0.000 0.842 54 G HN 0.092 nan 8.290 nan 0.000 0.584 55 I N 1.413 121.958 120.570 -0.041 0.000 2.312 55 I HA 0.253 4.423 4.170 0.001 0.000 0.291 55 I C -0.607 175.445 176.117 -0.108 0.000 1.031 55 I CA -0.502 60.800 61.300 0.003 0.000 1.293 55 I CB 0.195 38.172 38.000 -0.039 0.000 1.403 55 I HN 0.320 nan 8.210 nan 0.000 0.484 56 Y N 4.471 124.811 120.300 0.066 0.000 2.468 56 Y HA 0.388 4.939 4.550 0.001 0.000 0.342 56 Y C 0.299 176.215 175.900 0.027 0.000 1.021 56 Y CA -0.915 57.202 58.100 0.028 0.000 1.079 56 Y CB 2.014 40.521 38.460 0.078 0.000 1.226 56 Y HN 0.150 nan 8.280 nan 0.000 0.460 57 V N 2.606 122.564 119.914 0.074 0.000 2.387 57 V HA 0.027 4.148 4.120 0.001 0.000 0.260 57 V C 0.754 176.835 176.094 -0.021 0.000 1.054 57 V CA 0.466 62.793 62.300 0.045 0.000 0.967 57 V CB 0.327 32.076 31.823 -0.123 0.000 1.036 57 V HN 1.072 nan 8.190 nan 0.000 0.481 58 T N 2.293 116.943 114.554 0.161 0.000 3.051 58 T HA 0.183 4.534 4.350 0.001 0.000 0.255 58 T C 0.710 175.542 174.700 0.220 0.000 1.085 58 T CA 0.036 62.299 62.100 0.273 0.000 1.109 58 T CB 0.348 69.401 68.868 0.308 0.000 0.921 58 T HN 0.509 nan 8.240 nan 0.000 0.488 59 R N -0.039 120.562 120.500 0.168 0.000 2.604 59 R HA 0.591 4.932 4.340 0.001 0.000 0.270 59 R C -2.507 173.886 176.300 0.154 0.000 1.052 59 R CA -0.643 55.541 56.100 0.141 0.000 0.902 59 R CB 2.249 32.624 30.300 0.124 0.000 1.233 59 R HN 0.066 nan 8.270 nan 0.000 0.455 60 V N 2.842 122.823 119.914 0.112 0.000 2.419 60 V HA 0.276 4.397 4.120 0.001 0.000 0.287 60 V C -0.350 175.796 176.094 0.086 0.000 1.017 60 V CA -0.848 61.523 62.300 0.118 0.000 0.844 60 V CB 1.766 33.617 31.823 0.047 0.000 1.011 60 V HN 0.849 nan 8.190 nan 0.000 0.429 61 S N 3.820 119.577 115.700 0.096 0.000 2.571 61 S HA 0.003 4.474 4.470 0.001 0.000 0.297 61 S C 0.418 175.046 174.600 0.047 0.000 1.234 61 S CA 0.237 58.474 58.200 0.062 0.000 1.120 61 S CB -0.020 63.213 63.200 0.055 0.000 0.923 61 S HN 0.835 nan 8.310 nan 0.000 0.504 62 E N 2.226 122.447 120.200 0.035 0.000 2.415 62 E HA 0.246 4.597 4.350 0.001 0.000 0.260 62 E C 1.192 177.804 176.600 0.020 0.000 1.016 62 E CA 0.558 56.972 56.400 0.024 0.000 0.924 62 E CB -0.190 29.522 29.700 0.021 0.000 0.961 62 E HN 0.918 nan 8.360 nan 0.000 0.459 63 G N 2.946 111.755 108.800 0.016 0.000 2.176 63 G HA2 -0.228 3.732 3.960 0.001 0.000 0.232 63 G HA3 -0.228 3.732 3.960 0.001 0.000 0.232 63 G C 0.458 175.369 174.900 0.017 0.000 0.986 63 G CA -0.168 44.941 45.100 0.013 0.000 0.643 63 G HN 0.866 nan 8.290 nan 0.000 0.522 64 G N 0.220 109.035 108.800 0.026 0.000 2.580 64 G HA2 0.604 4.565 3.960 0.001 0.000 0.278 64 G HA3 0.604 4.565 3.960 0.001 0.000 0.278 64 G C -0.295 174.623 174.900 0.031 0.000 1.212 64 G CA -0.182 44.939 45.100 0.035 0.000 0.939 64 G HN 0.099 nan 8.290 nan 0.000 0.513 65 P HA -0.079 nan 4.420 nan 0.000 0.222 65 P C 1.533 178.838 177.300 0.008 0.000 1.147 65 P CA 1.500 64.615 63.100 0.026 0.000 0.790 65 P CB 0.254 31.985 31.700 0.052 0.000 0.780 66 A N 0.365 123.216 122.820 0.051 0.000 1.930 66 A HA -0.118 4.202 4.320 0.001 0.000 0.215 66 A C 2.386 179.939 177.584 -0.052 0.000 1.176 66 A CA 1.023 53.068 52.037 0.014 0.000 0.632 66 A CB -1.051 18.025 19.000 0.126 0.000 0.819 66 A HN 0.147 nan 8.150 nan 0.000 0.445 67 E N 0.120 120.307 120.200 -0.020 0.000 2.072 67 E HA -0.133 4.217 4.350 0.001 0.000 0.191 67 E C 1.843 178.414 176.600 -0.047 0.000 0.985 67 E CA 1.129 57.509 56.400 -0.034 0.000 0.801 67 E CB -0.182 29.512 29.700 -0.010 0.000 0.750 67 E HN 0.653 nan 8.360 nan 0.000 0.452 68 I N 0.953 121.497 120.570 -0.044 0.000 2.361 68 I HA -0.224 3.946 4.170 0.001 0.000 0.251 68 I C 2.473 178.535 176.117 -0.092 0.000 1.133 68 I CA 0.960 62.226 61.300 -0.057 0.000 1.413 68 I CB -0.299 37.670 38.000 -0.051 0.000 1.073 68 I HN 0.132 nan 8.210 nan 0.000 0.424 69 A N 0.289 123.041 122.820 -0.114 0.000 2.067 69 A HA 0.210 4.530 4.320 0.001 0.000 0.217 69 A C 1.809 179.321 177.584 -0.120 0.000 1.156 69 A CA 1.108 53.057 52.037 -0.147 0.000 0.683 69 A CB -0.426 18.479 19.000 -0.158 0.000 0.808 69 A HN 0.581 nan 8.150 nan 0.000 0.455 70 G N -1.749 106.987 108.800 -0.107 0.000 2.151 70 G HA2 -0.101 3.860 3.960 0.001 0.000 0.156 70 G HA3 -0.101 3.860 3.960 0.001 0.000 0.156 70 G C -0.198 174.625 174.900 -0.128 0.000 1.017 70 G CA 0.008 45.047 45.100 -0.100 0.000 0.686 70 G HN 0.442 nan 8.290 nan 0.000 0.503 71 L N 0.489 121.615 121.223 -0.161 0.000 2.334 71 L HA 0.699 5.040 4.340 0.001 0.000 0.277 71 L C 0.189 176.956 176.870 -0.172 0.000 1.075 71 L CA 0.169 54.872 54.840 -0.229 0.000 0.804 71 L CB 1.230 43.060 42.059 -0.382 0.000 1.174 71 L HN 0.439 nan 8.230 nan 0.000 0.438 72 Q N 3.481 123.176 119.800 -0.175 0.000 2.397 72 Q HA 0.498 4.839 4.340 0.001 0.000 0.275 72 Q C -0.615 175.283 176.000 -0.169 0.000 1.090 72 Q CA -0.900 54.824 55.803 -0.131 0.000 0.809 72 Q CB 2.963 31.643 28.738 -0.097 0.000 1.362 72 Q HN 0.531 nan 8.270 nan 0.000 0.431 73 I N 0.857 121.340 120.570 -0.144 0.000 2.880 73 I HA -0.039 4.132 4.170 0.001 0.000 0.296 73 I C 1.334 177.158 176.117 -0.488 0.000 1.220 73 I CA 1.438 62.588 61.300 -0.248 0.000 1.435 73 I CB -0.076 37.871 38.000 -0.088 0.000 1.339 73 I HN 1.058 nan 8.210 nan 0.000 0.583 74 G N 3.550 111.752 108.800 -0.995 0.000 2.225 74 G HA2 -0.246 3.714 3.960 0.001 0.000 0.254 74 G HA3 -0.246 3.714 3.960 0.001 0.000 0.254 74 G C -0.025 174.742 174.900 -0.221 0.000 0.988 74 G CA -0.176 44.313 45.100 -1.018 0.000 0.625 74 G HN 0.659 nan 8.290 nan 0.000 0.527 75 D N 1.007 121.274 120.400 -0.221 0.000 2.450 75 D HA 0.385 5.026 4.640 0.001 0.000 0.247 75 D C 0.555 176.733 176.300 -0.204 0.000 1.162 75 D CA 0.472 54.372 54.000 -0.166 0.000 0.879 75 D CB 0.779 41.452 40.800 -0.211 0.000 1.163 75 D HN 0.395 nan 8.370 nan 0.000 0.472 76 K N 3.606 123.821 120.400 -0.309 0.000 2.253 76 K HA 0.236 4.556 4.320 0.001 0.000 0.277 76 K C -0.802 175.600 176.600 -0.330 0.000 1.053 76 K CA -0.757 55.161 56.287 -0.615 0.000 0.892 76 K CB 0.422 32.425 32.500 -0.829 0.000 1.102 76 K HN 0.268 nan 8.250 nan 0.000 0.469 77 I N 6.379 126.792 120.570 -0.262 0.000 2.363 77 I HA 0.034 4.204 4.170 0.001 0.000 0.292 77 I C 1.144 177.187 176.117 -0.123 0.000 1.075 77 I CA 0.357 61.566 61.300 -0.151 0.000 1.333 77 I CB 0.828 38.777 38.000 -0.084 0.000 1.415 77 I HN 0.706 nan 8.210 nan 0.000 0.502 78 M N 3.365 122.908 119.600 -0.096 0.000 2.435 78 M HA 0.108 4.588 4.480 0.001 0.000 0.265 78 M C 0.714 177.004 176.300 -0.016 0.000 1.104 78 M CA 0.968 56.231 55.300 -0.062 0.000 1.140 78 M CB 0.141 32.708 32.600 -0.055 0.000 1.372 78 M HN 0.618 nan 8.290 nan 0.000 0.456 79 Q N 0.156 119.953 119.800 -0.005 0.000 2.377 79 Q HA 0.485 4.826 4.340 0.001 0.000 0.279 79 Q C -1.870 174.161 176.000 0.051 0.000 1.049 79 Q CA -0.470 55.358 55.803 0.041 0.000 0.825 79 Q CB 3.171 31.929 28.738 0.034 0.000 1.401 79 Q HN -0.018 nan 8.270 nan 0.000 0.404 80 V N 4.371 124.350 119.914 0.108 0.000 2.380 80 V HA 0.303 4.424 4.120 0.001 0.000 0.272 80 V C -0.398 175.782 176.094 0.143 0.000 1.011 80 V CA -0.269 62.080 62.300 0.081 0.000 0.826 80 V CB 0.650 32.487 31.823 0.024 0.000 1.040 80 V HN 1.069 nan 8.190 nan 0.000 0.441 81 N N 3.470 122.245 118.700 0.126 0.000 2.818 81 N HA -0.213 4.527 4.740 0.001 0.000 0.250 81 N C 1.104 176.754 175.510 0.233 0.000 1.108 81 N CA 0.629 53.777 53.050 0.163 0.000 0.745 81 N CB -0.822 37.760 38.487 0.158 0.000 1.104 81 N HN 1.197 nan 8.380 nan 0.000 0.557 82 G N -1.357 107.547 108.800 0.172 0.000 2.234 82 G HA2 -0.307 3.653 3.960 0.001 0.000 0.235 82 G HA3 -0.307 3.653 3.960 0.001 0.000 0.235 82 G C -0.224 174.734 174.900 0.096 0.000 0.997 82 G CA 0.055 45.217 45.100 0.104 0.000 0.623 82 G HN 0.312 nan 8.290 nan 0.000 0.514 83 W N 3.157 124.452 121.300 -0.008 0.000 2.605 83 W HA 0.522 5.183 4.660 0.001 0.000 0.327 83 W C 0.517 177.028 176.519 -0.014 0.000 1.332 83 W CA -0.686 56.654 57.345 -0.009 0.000 1.403 83 W CB 0.417 29.873 29.460 -0.007 0.000 1.452 83 W HN 0.134 nan 8.180 nan 0.000 0.503 84 D N 3.733 124.193 120.400 0.101 0.000 2.493 84 D HA -0.061 4.580 4.640 0.001 0.000 0.240 84 D C 0.650 177.014 176.300 0.107 0.000 1.142 84 D CA 0.652 54.693 54.000 0.068 0.000 0.872 84 D CB 0.970 41.778 40.800 0.014 0.000 1.173 84 D HN 0.286 nan 8.370 nan 0.000 0.467 85 M N 2.611 122.253 119.600 0.071 0.000 2.313 85 M HA -0.028 4.452 4.480 0.001 0.000 0.273 85 M C 1.847 178.162 176.300 0.025 0.000 1.049 85 M CA 0.049 55.383 55.300 0.057 0.000 1.004 85 M CB -0.305 32.313 32.600 0.030 0.000 1.461 85 M HN 0.473 nan 8.290 nan 0.000 0.514 86 T N -0.474 114.090 114.554 0.017 0.000 2.595 86 T HA -0.075 4.275 4.350 0.001 0.000 0.264 86 T C 1.293 176.009 174.700 0.028 0.000 1.058 86 T CA 0.971 63.077 62.100 0.011 0.000 1.166 86 T CB -0.043 68.829 68.868 0.007 0.000 0.863 86 T HN 0.217 nan 8.240 nan 0.000 0.415 87 M N 3.421 123.040 119.600 0.033 0.000 3.462 87 M HA 0.414 4.895 4.480 0.001 0.000 0.219 87 M C -0.426 175.903 176.300 0.048 0.000 1.207 87 M CA -0.446 54.877 55.300 0.039 0.000 1.284 87 M CB -0.091 32.527 32.600 0.030 0.000 1.160 87 M HN 0.404 nan 8.290 nan 0.000 0.598 88 V N -1.716 118.231 119.914 0.055 0.000 2.864 88 V HA 0.787 4.908 4.120 0.001 0.000 0.314 88 V C 0.508 176.641 176.094 0.065 0.000 1.073 88 V CA -0.831 61.508 62.300 0.065 0.000 0.956 88 V CB 1.287 33.155 31.823 0.076 0.000 1.023 88 V HN 0.552 nan 8.190 nan 0.000 0.435 89 T N -0.536 114.060 114.554 0.069 0.000 2.689 89 T HA 0.167 4.518 4.350 0.001 0.000 0.308 89 T C 0.952 175.704 174.700 0.086 0.000 1.021 89 T CA 1.190 63.342 62.100 0.086 0.000 0.973 89 T CB 0.196 69.115 68.868 0.084 0.000 1.113 89 T HN 0.988 nan 8.240 nan 0.000 0.522 90 H N -0.433 118.661 119.070 0.040 0.000 2.372 90 H HA 0.040 4.596 4.556 0.001 0.000 0.301 90 H C 1.742 177.082 175.328 0.020 0.000 1.065 90 H CA 1.746 57.816 56.048 0.037 0.000 1.364 90 H CB -0.141 29.643 29.762 0.036 0.000 1.406 90 H HN 0.622 nan 8.280 nan 0.000 0.521 91 D N 0.106 120.587 120.400 0.136 0.000 2.219 91 D HA -0.127 4.514 4.640 0.001 0.000 0.205 91 D C 1.860 178.160 176.300 0.000 0.000 0.970 91 D CA 0.740 54.781 54.000 0.069 0.000 0.851 91 D CB -0.031 40.814 40.800 0.074 0.000 0.943 91 D HN 0.559 nan 8.370 nan 0.000 0.488 92 Q N 0.208 120.014 119.800 0.011 0.000 2.167 92 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 92 Q C 2.101 178.074 176.000 -0.046 0.000 0.970 92 Q CA 1.172 56.980 55.803 0.009 0.000 0.855 92 Q CB 0.091 28.866 28.738 0.062 0.000 0.911 92 Q HN 0.199 nan 8.270 nan 0.000 0.438 93 A N 0.742 123.516 122.820 -0.077 0.000 1.855 93 A HA -0.122 4.199 4.320 0.001 0.000 0.213 93 A C 1.953 179.445 177.584 -0.154 0.000 1.195 93 A CA 0.980 52.949 52.037 -0.114 0.000 0.610 93 A CB -0.396 18.520 19.000 -0.139 0.000 0.837 93 A HN 0.165 nan 8.150 nan 0.000 0.444 94 R N -0.047 120.345 120.500 -0.180 0.000 2.193 94 R HA -0.126 4.214 4.340 0.001 0.000 0.229 94 R C 2.171 178.389 176.300 -0.136 0.000 1.110 94 R CA 1.573 57.578 56.100 -0.158 0.000 0.988 94 R CB -0.156 30.073 30.300 -0.117 0.000 0.871 94 R HN 0.579 nan 8.270 nan 0.000 0.458 95 K N 0.110 120.431 120.400 -0.132 0.000 2.031 95 K HA -0.107 4.214 4.320 0.001 0.000 0.205 95 K C 1.757 178.222 176.600 -0.225 0.000 1.049 95 K CA 0.849 57.049 56.287 -0.144 0.000 0.939 95 K CB 0.089 32.517 32.500 -0.120 0.000 0.717 95 K HN 0.006 nan 8.250 nan 0.000 0.438 96 R N 0.860 121.178 120.500 -0.304 0.000 2.189 96 R HA -0.008 4.332 4.340 0.001 0.000 0.223 96 R C 2.172 178.299 176.300 -0.288 0.000 1.092 96 R CA 0.741 56.573 56.100 -0.447 0.000 0.989 96 R CB -0.488 29.453 30.300 -0.598 0.000 0.876 96 R HN 0.336 nan 8.270 nan 0.000 0.457 97 L N 0.008 121.115 121.223 -0.194 0.000 2.307 97 L HA 0.018 4.359 4.340 0.001 0.000 0.211 97 L C 1.638 178.429 176.870 -0.131 0.000 1.099 97 L CA 1.322 56.082 54.840 -0.134 0.000 0.816 97 L CB -0.262 41.722 42.059 -0.124 0.000 0.952 97 L HN 0.162 nan 8.230 nan 0.000 0.455 98 T N -4.234 110.236 114.554 -0.140 0.000 3.105 98 T HA 0.144 4.494 4.350 0.001 0.000 0.253 98 T C 0.689 175.332 174.700 -0.095 0.000 1.047 98 T CA -0.519 61.513 62.100 -0.113 0.000 0.944 98 T CB -0.013 68.790 68.868 -0.108 0.000 1.016 98 T HN -0.117 nan 8.240 nan 0.000 0.544 99 K N 2.471 122.806 120.400 -0.108 0.000 2.484 99 K HA 0.130 4.451 4.320 0.001 0.000 0.280 99 K C 1.198 177.762 176.600 -0.062 0.000 1.013 99 K CA 0.010 56.245 56.287 -0.088 0.000 1.029 99 K CB 0.767 33.204 32.500 -0.106 0.000 0.902 99 K HN 0.484 nan 8.250 nan 0.000 0.481 100 R N 0.713 121.186 120.500 -0.046 0.000 2.119 100 R HA -0.078 4.262 4.340 0.001 0.000 0.222 100 R C 1.831 178.115 176.300 -0.027 0.000 1.088 100 R CA 1.170 57.249 56.100 -0.034 0.000 0.984 100 R CB -0.239 30.044 30.300 -0.027 0.000 0.884 100 R HN 0.661 nan 8.270 nan 0.000 0.447 101 S N 0.962 116.646 115.700 -0.026 0.000 2.595 101 S HA -0.070 4.401 4.470 0.001 0.000 0.235 101 S C 0.119 174.708 174.600 -0.018 0.000 0.974 101 S CA 0.301 58.490 58.200 -0.018 0.000 0.942 101 S CB -0.139 63.052 63.200 -0.014 0.000 0.766 101 S HN 0.312 nan 8.310 nan 0.000 0.536 102 E N 0.372 120.557 120.200 -0.025 0.000 2.216 102 E HA 0.286 4.636 4.350 0.001 0.000 0.260 102 E C -0.517 176.074 176.600 -0.015 0.000 0.880 102 E CA -0.287 56.100 56.400 -0.021 0.000 0.765 102 E CB 1.595 31.276 29.700 -0.032 0.000 1.174 102 E HN 0.402 nan 8.360 nan 0.000 0.417 103 E N 1.006 121.202 120.200 -0.007 0.000 2.472 103 E HA 0.087 4.438 4.350 0.001 0.000 0.196 103 E C -0.132 176.481 176.600 0.022 0.000 1.033 103 E CA 0.199 56.599 56.400 0.001 0.000 0.886 103 E CB 0.957 30.651 29.700 -0.009 0.000 0.944 103 E HN 0.111 nan 8.360 nan 0.000 0.492 104 V N 1.079 121.007 119.914 0.024 0.000 2.709 104 V HA 0.343 4.464 4.120 0.001 0.000 0.308 104 V C -0.894 175.232 176.094 0.053 0.000 1.062 104 V CA -0.885 61.452 62.300 0.062 0.000 0.901 104 V CB 2.309 34.159 31.823 0.044 0.000 1.003 104 V HN -0.167 nan 8.190 nan 0.000 0.425 105 V N 6.043 126.002 119.914 0.075 0.000 2.638 105 V HA 0.662 4.783 4.120 0.001 0.000 0.306 105 V C -0.731 175.398 176.094 0.059 0.000 1.052 105 V CA -0.597 61.735 62.300 0.052 0.000 0.885 105 V CB 2.207 34.059 31.823 0.049 0.000 0.999 105 V HN 0.929 nan 8.190 nan 0.000 0.424 106 R N 5.910 126.438 120.500 0.046 0.000 2.360 106 R HA 0.661 5.001 4.340 0.001 0.000 0.318 106 R C -1.404 174.910 176.300 0.023 0.000 0.950 106 R CA -0.599 55.522 56.100 0.035 0.000 0.837 106 R CB 1.505 31.830 30.300 0.043 0.000 1.165 106 R HN 0.476 nan 8.270 nan 0.000 0.458 107 L N 2.625 123.845 121.223 -0.004 0.000 2.358 107 L HA 0.505 4.845 4.340 0.001 0.000 0.268 107 L C -0.429 176.423 176.870 -0.030 0.000 1.032 107 L CA -0.748 54.080 54.840 -0.020 0.000 0.805 107 L CB 1.033 43.054 42.059 -0.063 0.000 1.253 107 L HN 0.451 nan 8.230 nan 0.000 0.452 108 L N 3.057 124.259 121.223 -0.034 0.000 2.406 108 L HA 0.642 4.982 4.340 0.001 0.000 0.270 108 L C -0.859 175.973 176.870 -0.063 0.000 0.982 108 L CA -0.444 54.373 54.840 -0.038 0.000 0.843 108 L CB 1.415 43.463 42.059 -0.017 0.000 1.225 108 L HN 0.517 nan 8.230 nan 0.000 0.412 109 V N 2.172 122.038 119.914 -0.080 0.000 3.181 109 V HA 0.882 5.002 4.120 0.001 0.000 0.314 109 V C -0.477 175.564 176.094 -0.088 0.000 1.173 109 V CA -0.412 61.825 62.300 -0.106 0.000 1.052 109 V CB 2.016 33.757 31.823 -0.138 0.000 1.123 109 V HN 0.827 nan 8.190 nan 0.000 0.454 110 T N 0.782 115.276 114.554 -0.101 0.000 2.916 110 T HA 0.826 5.176 4.350 0.001 0.000 0.305 110 T C -0.874 173.793 174.700 -0.056 0.000 1.119 110 T CA -0.550 61.510 62.100 -0.067 0.000 1.008 110 T CB 1.821 70.656 68.868 -0.055 0.000 1.129 110 T HN 1.473 nan 8.240 nan 0.000 0.480 111 R N 0.600 121.084 120.500 -0.026 0.000 2.707 111 R HA 0.827 5.167 4.340 0.001 0.000 0.272 111 R C -0.620 175.689 176.300 0.015 0.000 1.011 111 R CA -0.936 55.160 56.100 -0.008 0.000 0.893 111 R CB 0.595 30.875 30.300 -0.034 0.000 1.233 111 R HN 0.817 nan 8.270 nan 0.000 0.464 112 Q N 0.000 119.822 119.800 0.036 0.000 2.315 112 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 112 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 112 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481