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 2zjr_1_R DATA FIRST_RESID 4 DATA SEQUENCE PSAGSHHNDK LHFKKGDTVI VLSGKHKGQT GKVLLALPRD QKVVVEGVNV DATA SEQUENCE ITKNVKPSMT NPQGGQEQRE LALHASKVAL VDPETGKATR VRKQIVDGKK DATA SEQUENCE VRVAVASGKT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.292 177.300 -0.013 0.000 1.155 4 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 4 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 5 S N 1.209 116.894 115.700 -0.026 0.000 4.147 5 S HA -0.129 4.341 4.470 0.000 0.000 0.538 5 S C 0.846 175.379 174.600 -0.112 0.000 1.017 5 S CA 2.659 60.814 58.200 -0.076 0.000 3.463 5 S CB -1.437 61.731 63.200 -0.053 0.000 2.268 5 S HN 1.861 nan 8.310 nan 0.000 0.458 6 A N -0.425 122.328 122.820 -0.111 0.000 2.432 6 A HA 0.455 4.775 4.320 0.000 0.000 0.685 6 A C 1.421 178.912 177.584 -0.155 0.000 0.141 6 A CA 0.794 52.771 52.037 -0.100 0.000 0.039 6 A CB -1.741 17.220 19.000 -0.066 0.000 3.967 6 A HN 2.698 nan 8.150 nan 0.000 0.547 7 G N 1.794 110.517 108.800 -0.128 0.000 2.475 7 G HA2 -0.105 3.855 3.960 0.000 0.000 0.321 7 G HA3 -0.105 3.855 3.960 0.000 0.000 0.321 7 G C 1.440 176.259 174.900 -0.134 0.000 0.922 7 G CA 2.159 47.171 45.100 -0.146 0.000 0.843 7 G HN 2.647 nan 8.290 nan 0.000 0.511 8 S N -1.702 113.867 115.700 -0.219 0.000 2.499 8 S HA 0.027 4.497 4.470 0.000 0.000 0.225 8 S C 1.844 176.387 174.600 -0.094 0.000 1.050 8 S CA 0.769 58.868 58.200 -0.170 0.000 0.928 8 S CB -0.279 62.791 63.200 -0.215 0.000 0.803 8 S HN 0.553 nan 8.310 nan 0.000 0.506 9 H N 1.553 120.653 119.070 0.050 0.000 2.407 9 H HA -0.143 4.413 4.556 0.000 0.000 0.293 9 H C 1.700 177.151 175.328 0.205 0.000 1.122 9 H CA 2.301 58.418 56.048 0.115 0.000 1.232 9 H CB -0.580 29.268 29.762 0.142 0.000 1.361 9 H HN 0.539 nan 8.280 nan 0.000 0.498 10 H N -0.010 119.107 119.070 0.079 0.000 2.549 10 H HA 0.133 4.689 4.556 -0.000 0.000 0.326 10 H C 0.828 176.152 175.328 -0.007 0.000 1.111 10 H CA 0.793 56.859 56.048 0.031 0.000 1.555 10 H CB 0.086 29.852 29.762 0.007 0.000 1.548 10 H HN 0.292 nan 8.280 nan 0.000 0.660 11 N N -0.057 118.715 118.700 0.119 0.000 3.823 11 N HA -0.044 4.696 4.740 0.000 0.000 0.116 11 N C -1.760 173.745 175.510 -0.009 0.000 1.023 11 N CA 0.166 53.231 53.050 0.025 0.000 2.421 11 N CB -0.454 38.039 38.487 0.010 0.000 1.535 11 N HN 0.407 nan 8.380 nan 0.000 0.759 12 D N 0.933 121.317 120.400 -0.026 0.000 2.963 12 D HA -0.249 4.391 4.640 0.000 0.000 0.205 12 D C -0.873 175.385 176.300 -0.071 0.000 1.267 12 D CA 1.211 55.176 54.000 -0.057 0.000 0.649 12 D CB -0.411 40.356 40.800 -0.055 0.000 0.934 12 D HN 0.384 nan 8.370 nan 0.000 0.390 13 K N 0.850 121.199 120.400 -0.085 0.000 2.637 13 K HA 0.300 4.620 4.320 0.000 0.000 0.248 13 K C -0.613 175.855 176.600 -0.220 0.000 0.971 13 K CA -0.766 55.451 56.287 -0.116 0.000 0.858 13 K CB 1.517 33.980 32.500 -0.062 0.000 1.170 13 K HN 0.194 nan 8.250 nan 0.000 0.443 14 L N 4.814 125.830 121.223 -0.345 0.000 2.268 14 L HA 0.195 4.535 4.340 0.000 0.000 0.289 14 L C 0.776 177.273 176.870 -0.621 0.000 1.064 14 L CA -0.718 53.694 54.840 -0.713 0.000 0.824 14 L CB 0.048 41.575 42.059 -0.886 0.000 1.202 14 L HN 0.657 nan 8.230 nan 0.000 0.433 15 H N 2.475 121.367 119.070 -0.296 0.000 3.543 15 H HA 0.176 4.732 4.556 0.000 0.000 0.270 15 H C -0.547 174.840 175.328 0.098 0.000 1.056 15 H CA -0.483 55.540 56.048 -0.042 0.000 1.232 15 H CB -1.184 28.646 29.762 0.114 0.000 1.294 15 H HN 0.374 nan 8.280 nan 0.000 0.729 16 F N -3.036 117.018 119.950 0.173 0.000 3.031 16 F HA 0.558 5.085 4.527 -0.000 0.000 0.326 16 F C -1.489 174.351 175.800 0.066 0.000 1.143 16 F CA -1.727 56.350 58.000 0.129 0.000 0.871 16 F CB 1.145 40.249 39.000 0.174 0.000 1.377 16 F HN -0.164 nan 8.300 nan 0.000 0.462 17 K N 0.774 121.395 120.400 0.369 0.000 2.221 17 K HA 0.369 4.689 4.320 0.000 0.000 0.243 17 K C 0.059 176.837 176.600 0.297 0.000 0.968 17 K CA -1.103 55.314 56.287 0.217 0.000 0.846 17 K CB 1.666 34.241 32.500 0.126 0.000 1.141 17 K HN 0.661 nan 8.250 nan 0.000 0.434 18 K N 0.747 121.256 120.400 0.181 0.000 2.611 18 K HA -0.025 4.295 4.320 0.000 0.000 0.193 18 K C 0.680 177.341 176.600 0.103 0.000 1.026 18 K CA 0.805 57.185 56.287 0.155 0.000 1.063 18 K CB -0.251 32.306 32.500 0.095 0.000 0.839 18 K HN 0.785 nan 8.250 nan 0.000 0.505 19 G N -0.295 108.565 108.800 0.100 0.000 2.649 19 G HA2 0.017 3.977 3.960 0.000 0.000 0.199 19 G HA3 0.017 3.977 3.960 0.000 0.000 0.199 19 G C -0.074 174.856 174.900 0.049 0.000 1.085 19 G CA -0.367 44.769 45.100 0.060 0.000 0.804 19 G HN 0.232 nan 8.290 nan 0.000 0.671 20 D N 1.054 121.496 120.400 0.071 0.000 2.300 20 D HA 0.200 4.840 4.640 0.000 0.000 0.235 20 D C 0.095 176.395 176.300 -0.000 0.000 1.338 20 D CA 0.909 54.937 54.000 0.046 0.000 0.903 20 D CB 0.458 41.307 40.800 0.082 0.000 1.180 20 D HN -0.023 nan 8.370 nan 0.000 0.485 21 T N -0.182 114.362 114.554 -0.016 0.000 2.888 21 T HA 0.599 4.949 4.350 0.000 0.000 0.284 21 T C -0.327 174.331 174.700 -0.070 0.000 1.017 21 T CA -0.622 61.455 62.100 -0.039 0.000 1.022 21 T CB 1.547 70.403 68.868 -0.021 0.000 1.013 21 T HN 0.081 nan 8.240 nan 0.000 0.465 22 V N 2.372 122.229 119.914 -0.093 0.000 3.178 22 V HA 0.543 4.663 4.120 0.000 0.000 0.302 22 V C -1.499 174.544 176.094 -0.085 0.000 1.262 22 V CA -1.241 60.988 62.300 -0.118 0.000 1.030 22 V CB 2.034 33.719 31.823 -0.231 0.000 1.074 22 V HN 0.824 nan 8.190 nan 0.000 0.438 23 I N 0.637 121.164 120.570 -0.071 0.000 2.339 23 I HA 0.548 4.718 4.170 0.000 0.000 0.290 23 I C 0.050 176.145 176.117 -0.038 0.000 0.994 23 I CA -1.042 60.232 61.300 -0.043 0.000 1.191 23 I CB 1.167 39.150 38.000 -0.029 0.000 1.343 23 I HN 0.237 nan 8.210 nan 0.000 0.458 24 V N 6.738 126.640 119.914 -0.020 0.000 2.324 24 V HA 0.106 4.226 4.120 0.000 0.000 0.244 24 V C 0.628 176.731 176.094 0.015 0.000 1.144 24 V CA -0.391 61.908 62.300 -0.002 0.000 1.158 24 V CB -0.744 31.093 31.823 0.023 0.000 1.254 24 V HN 0.617 nan 8.190 nan 0.000 0.492 25 L N 3.326 124.555 121.223 0.011 0.000 2.456 25 L HA 0.774 5.114 4.340 0.000 0.000 0.257 25 L C 0.362 177.250 176.870 0.030 0.000 1.162 25 L CA 0.205 55.055 54.840 0.016 0.000 0.808 25 L CB 0.401 42.466 42.059 0.009 0.000 1.136 25 L HN 0.905 nan 8.230 nan 0.000 0.466 26 S N -0.046 115.672 115.700 0.030 0.000 3.568 26 S HA 0.160 4.630 4.470 0.000 0.000 0.835 26 S C 0.413 175.040 174.600 0.044 0.000 1.288 26 S CA 1.024 59.246 58.200 0.036 0.000 0.971 26 S CB -2.003 61.224 63.200 0.046 0.000 0.503 26 S HN 3.129 nan 8.310 nan 0.000 0.380 27 G N 2.699 111.525 108.800 0.043 0.000 2.697 27 G HA2 -0.191 3.769 3.960 0.000 0.000 0.240 27 G HA3 -0.191 3.769 3.960 0.000 0.000 0.240 27 G C -0.142 174.794 174.900 0.061 0.000 1.346 27 G CA 0.585 45.716 45.100 0.052 0.000 0.887 27 G HN 1.624 nan 8.290 nan 0.000 0.569 28 K N 0.020 120.479 120.400 0.098 0.000 2.107 28 K HA 0.440 4.760 4.320 0.000 0.000 0.251 28 K C 0.927 177.635 176.600 0.181 0.000 1.012 28 K CA 0.054 56.378 56.287 0.062 0.000 0.920 28 K CB 0.038 32.559 32.500 0.035 0.000 1.033 28 K HN 0.932 nan 8.250 nan 0.000 0.478 29 H N -0.289 118.773 119.070 -0.014 0.000 2.969 29 H HA -0.124 4.432 4.556 0.000 0.000 0.269 29 H C -0.852 174.467 175.328 -0.016 0.000 1.230 29 H CA 0.716 56.754 56.048 -0.016 0.000 1.123 29 H CB -1.568 28.181 29.762 -0.021 0.000 1.289 29 H HN 0.577 nan 8.280 nan 0.000 0.364 30 K N 0.563 120.996 120.400 0.055 0.000 2.485 30 K HA 0.211 4.531 4.320 0.000 0.000 0.277 30 K C 1.590 178.204 176.600 0.023 0.000 0.990 30 K CA 0.799 57.106 56.287 0.034 0.000 0.994 30 K CB 0.464 32.971 32.500 0.012 0.000 0.906 30 K HN 0.365 nan 8.250 nan 0.000 0.488 31 G N 1.081 109.891 108.800 0.016 0.000 2.343 31 G HA2 -0.415 3.545 3.960 0.000 0.000 0.264 31 G HA3 -0.415 3.545 3.960 0.000 0.000 0.264 31 G C 0.323 175.229 174.900 0.009 0.000 0.989 31 G CA 0.747 45.851 45.100 0.006 0.000 0.627 31 G HN 0.710 nan 8.290 nan 0.000 0.549 32 Q N 0.689 120.505 119.800 0.027 0.000 2.386 32 Q HA 0.448 4.788 4.340 0.000 0.000 0.282 32 Q C 0.251 176.255 176.000 0.008 0.000 1.050 32 Q CA 1.144 56.965 55.803 0.030 0.000 0.918 32 Q CB 0.389 29.172 28.738 0.075 0.000 1.266 32 Q HN 0.332 nan 8.270 nan 0.000 0.423 33 T N 0.808 115.361 114.554 -0.001 0.000 2.916 33 T HA 0.859 5.209 4.350 0.000 0.000 0.292 33 T C -0.991 173.696 174.700 -0.021 0.000 1.064 33 T CA 0.126 62.215 62.100 -0.019 0.000 1.011 33 T CB 1.708 70.564 68.868 -0.019 0.000 1.152 33 T HN 0.820 nan 8.240 nan 0.000 0.510 34 G N 1.648 110.427 108.800 -0.035 0.000 2.387 34 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 34 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 34 G C -1.632 173.243 174.900 -0.041 0.000 1.509 34 G CA -0.857 44.224 45.100 -0.032 0.000 0.806 34 G HN 0.784 nan 8.290 nan 0.000 0.546 35 K N 0.736 121.119 120.400 -0.028 0.000 2.298 35 K HA 0.515 4.835 4.320 0.000 0.000 0.280 35 K C 0.270 176.855 176.600 -0.024 0.000 1.032 35 K CA -0.517 55.758 56.287 -0.021 0.000 0.958 35 K CB 1.038 33.534 32.500 -0.006 0.000 0.978 35 K HN 0.249 nan 8.250 nan 0.000 0.472 36 V N 5.794 125.696 119.914 -0.020 0.000 2.924 36 V HA 0.008 4.128 4.120 0.000 0.000 0.305 36 V C 1.177 177.288 176.094 0.029 0.000 1.073 36 V CA 0.174 62.473 62.300 -0.002 0.000 1.098 36 V CB 1.009 32.858 31.823 0.044 0.000 1.000 36 V HN 0.841 nan 8.190 nan 0.000 0.484 37 L N 2.787 124.032 121.223 0.037 0.000 2.815 37 L HA 0.428 4.768 4.340 0.000 0.000 0.241 37 L C -0.167 176.730 176.870 0.046 0.000 1.047 37 L CA 0.179 55.039 54.840 0.033 0.000 0.939 37 L CB 0.282 42.351 42.059 0.016 0.000 1.490 37 L HN 0.348 nan 8.230 nan 0.000 0.510 38 L N 0.905 122.163 121.223 0.059 0.000 2.406 38 L HA 0.693 5.033 4.340 0.000 0.000 0.272 38 L C -0.627 176.306 176.870 0.104 0.000 0.980 38 L CA -0.262 54.615 54.840 0.061 0.000 0.831 38 L CB 2.206 44.289 42.059 0.040 0.000 1.253 38 L HN -0.019 nan 8.230 nan 0.000 0.406 39 A N 5.652 128.528 122.820 0.093 0.000 2.508 39 A HA 0.615 4.935 4.320 0.000 0.000 0.336 39 A C -0.677 176.917 177.584 0.018 0.000 1.360 39 A CA -0.334 51.762 52.037 0.098 0.000 0.841 39 A CB 0.118 19.161 19.000 0.071 0.000 1.136 39 A HN 0.639 nan 8.150 nan 0.000 0.489 40 L N 4.965 126.204 121.223 0.026 0.000 2.288 40 L HA 0.279 4.619 4.340 0.000 0.000 0.283 40 L C -1.218 175.630 176.870 -0.037 0.000 1.072 40 L CA -1.701 53.137 54.840 -0.003 0.000 0.862 40 L CB 1.588 43.657 42.059 0.016 0.000 1.245 40 L HN 0.540 nan 8.230 nan 0.000 0.432 41 P HA -0.155 nan 4.420 nan 0.000 0.215 41 P C 1.204 178.453 177.300 -0.084 0.000 1.157 41 P CA 1.304 64.338 63.100 -0.110 0.000 0.863 41 P CB 0.273 31.907 31.700 -0.109 0.000 0.787 42 R N 0.186 120.649 120.500 -0.062 0.000 2.097 42 R HA -0.120 4.220 4.340 0.000 0.000 0.236 42 R C 2.175 178.436 176.300 -0.065 0.000 1.135 42 R CA 1.875 57.940 56.100 -0.058 0.000 0.934 42 R CB -1.038 29.235 30.300 -0.044 0.000 0.846 42 R HN 0.227 nan 8.270 nan 0.000 0.431 43 D N -0.094 120.277 120.400 -0.047 0.000 2.347 43 D HA -0.061 4.579 4.640 0.000 0.000 0.215 43 D C 0.099 176.365 176.300 -0.056 0.000 0.976 43 D CA 0.476 54.450 54.000 -0.044 0.000 0.884 43 D CB 0.262 41.061 40.800 -0.002 0.000 0.915 43 D HN 0.048 nan 8.370 nan 0.000 0.526 44 Q N 0.120 119.891 119.800 -0.049 0.000 2.479 44 Q HA -0.123 4.217 4.340 0.000 0.000 0.282 44 Q C -1.025 175.062 176.000 0.145 0.000 1.279 44 Q CA 0.542 56.326 55.803 -0.031 0.000 0.815 44 Q CB -1.071 27.556 28.738 -0.186 0.000 1.204 44 Q HN 0.135 nan 8.270 nan 0.000 0.444 45 K N -0.140 120.329 120.400 0.115 0.000 2.182 45 K HA 0.708 5.028 4.320 0.000 0.000 0.262 45 K C -0.450 176.231 176.600 0.136 0.000 0.957 45 K CA -0.761 55.607 56.287 0.135 0.000 0.842 45 K CB 2.007 34.558 32.500 0.084 0.000 1.099 45 K HN -0.010 nan 8.250 nan 0.000 0.438 46 V N 2.541 122.530 119.914 0.126 0.000 2.525 46 V HA 0.251 4.371 4.120 0.000 0.000 0.299 46 V C -0.448 175.672 176.094 0.042 0.000 1.034 46 V CA -1.039 61.346 62.300 0.141 0.000 0.863 46 V CB 1.991 33.907 31.823 0.155 0.000 0.999 46 V HN 0.415 nan 8.190 nan 0.000 0.423 47 V N 5.808 125.746 119.914 0.041 0.000 2.311 47 V HA 0.459 4.579 4.120 0.000 0.000 0.275 47 V C -0.237 175.848 176.094 -0.014 0.000 1.022 47 V CA -0.396 61.904 62.300 0.000 0.000 0.830 47 V CB 1.507 33.335 31.823 0.007 0.000 1.012 47 V HN 0.643 nan 8.190 nan 0.000 0.452 48 V N 3.834 123.721 119.914 -0.045 0.000 2.487 48 V HA 0.333 4.453 4.120 0.000 0.000 0.298 48 V C 1.156 177.219 176.094 -0.052 0.000 1.028 48 V CA -0.651 61.615 62.300 -0.056 0.000 0.860 48 V CB 1.596 33.366 31.823 -0.089 0.000 0.991 48 V HN 0.873 nan 8.190 nan 0.000 0.427 49 E N 2.983 123.162 120.200 -0.034 0.000 2.413 49 E HA -0.264 4.086 4.350 0.000 0.000 0.206 49 E C 1.899 178.482 176.600 -0.028 0.000 1.047 49 E CA 1.350 57.734 56.400 -0.026 0.000 0.859 49 E CB 0.041 29.732 29.700 -0.015 0.000 0.771 49 E HN 0.960 nan 8.360 nan 0.000 0.527 50 G N 1.692 110.468 108.800 -0.040 0.000 2.910 50 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 50 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 50 G C 0.729 175.603 174.900 -0.045 0.000 1.406 50 G CA 0.349 45.431 45.100 -0.031 0.000 0.816 50 G HN 0.132 nan 8.290 nan 0.000 0.669 51 V N 1.727 121.533 119.914 -0.180 0.000 2.788 51 V HA 0.153 4.273 4.120 0.000 0.000 0.307 51 V C 0.367 176.388 176.094 -0.122 0.000 1.069 51 V CA 0.138 62.250 62.300 -0.312 0.000 1.173 51 V CB 1.031 32.496 31.823 -0.597 0.000 0.925 51 V HN 0.536 nan 8.190 nan 0.000 0.492 52 N N 2.165 120.842 118.700 -0.038 0.000 2.509 52 N HA 0.785 5.525 4.740 0.000 0.000 0.280 52 N C -1.495 174.016 175.510 0.002 0.000 1.306 52 N CA -0.316 52.728 53.050 -0.011 0.000 0.782 52 N CB 2.424 40.919 38.487 0.014 0.000 1.493 52 N HN 0.358 nan 8.380 nan 0.000 0.498 53 V N 1.128 121.041 119.914 -0.000 0.000 3.178 53 V HA 0.475 4.595 4.120 0.000 0.000 0.302 53 V C -1.075 175.021 176.094 0.003 0.000 1.262 53 V CA -0.727 61.575 62.300 0.003 0.000 1.030 53 V CB 2.560 34.379 31.823 -0.006 0.000 1.074 53 V HN 0.477 nan 8.190 nan 0.000 0.438 54 I N 2.336 122.909 120.570 0.005 0.000 2.502 54 I HA 0.294 4.464 4.170 0.000 0.000 0.276 54 I C 0.229 176.347 176.117 0.002 0.000 1.057 54 I CA 0.094 61.397 61.300 0.004 0.000 1.163 54 I CB 1.020 39.023 38.000 0.005 0.000 1.288 54 I HN 0.678 nan 8.210 nan 0.000 0.479 55 T N 5.901 120.455 114.554 0.001 0.000 2.909 55 T HA 0.385 4.735 4.350 0.000 0.000 0.286 55 T C 0.200 174.900 174.700 0.001 0.000 1.002 55 T CA -0.608 61.493 62.100 0.000 0.000 1.074 55 T CB 0.678 69.545 68.868 -0.001 0.000 0.984 55 T HN 0.530 nan 8.240 nan 0.000 0.495 56 K N 4.178 124.579 120.400 0.001 0.000 2.264 56 K HA 0.282 4.602 4.320 0.000 0.000 0.277 56 K C -0.159 176.442 176.600 0.001 0.000 1.067 56 K CA -0.862 55.425 56.287 0.001 0.000 0.900 56 K CB 0.421 32.922 32.500 0.001 0.000 1.124 56 K HN 0.375 nan 8.250 nan 0.000 0.469 57 N N 2.896 121.597 118.700 0.001 0.000 2.438 57 N HA -0.007 4.733 4.740 0.000 0.000 0.267 57 N C -0.424 175.087 175.510 0.001 0.000 1.222 57 N CA -0.060 52.990 53.050 0.001 0.000 0.930 57 N CB 0.886 39.373 38.487 0.000 0.000 1.083 57 N HN 0.348 nan 8.380 nan 0.000 0.476 58 V N 5.309 125.224 119.914 0.001 0.000 2.157 58 V HA 0.027 4.147 4.120 0.000 0.000 0.241 58 V C 0.643 176.737 176.094 0.001 0.000 1.349 58 V CA 0.239 62.540 62.300 0.001 0.000 1.319 58 V CB -0.619 31.204 31.823 0.001 0.000 1.421 58 V HN 0.327 nan 8.190 nan 0.000 0.501 59 K N 4.796 125.196 120.400 0.001 0.000 2.459 59 K HA 0.367 4.687 4.320 0.000 0.000 0.218 59 K C -2.188 174.413 176.600 0.001 0.000 1.067 59 K CA -2.033 54.254 56.287 0.001 0.000 1.045 59 K CB 1.275 33.775 32.500 0.001 0.000 1.623 59 K HN 0.300 nan 8.250 nan 0.000 0.509 60 P HA -0.085 nan 4.420 nan 0.000 0.237 60 P C 0.475 177.776 177.300 0.001 0.000 1.312 60 P CA 0.379 63.479 63.100 0.001 0.000 0.731 60 P CB 0.275 31.976 31.700 0.001 0.000 0.990 61 S N -0.584 115.116 115.700 0.001 0.000 3.170 61 S HA -0.022 4.448 4.470 0.000 0.000 0.252 61 S C 0.434 175.034 174.600 0.000 0.000 1.047 61 S CA 0.429 58.629 58.200 0.001 0.000 1.194 61 S CB -1.396 61.805 63.200 0.000 0.000 0.916 61 S HN 0.132 nan 8.310 nan 0.000 0.506 62 M N 2.266 121.866 119.600 0.001 0.000 2.821 62 M HA 0.089 4.569 4.480 0.000 0.000 0.305 62 M C 0.632 176.933 176.300 0.001 0.000 1.466 62 M CA -0.229 55.072 55.300 0.001 0.000 1.526 62 M CB -1.729 30.871 32.600 0.001 0.000 1.321 62 M HN 0.025 nan 8.290 nan 0.000 0.492 63 T N 4.565 119.120 114.554 0.000 0.000 2.294 63 T HA -0.199 4.151 4.350 0.000 0.000 0.612 63 T C 0.392 175.093 174.700 0.000 0.000 0.952 63 T CA 0.527 62.628 62.100 0.000 0.000 3.783 63 T CB -1.526 67.343 68.868 0.000 0.000 1.025 63 T HN 0.751 nan 8.240 nan 0.000 0.240 64 N N 0.303 119.004 118.700 0.000 0.000 2.610 64 N HA -0.135 4.605 4.740 0.000 0.000 0.271 64 N C -1.559 173.951 175.510 0.001 0.000 1.146 64 N CA 0.381 53.431 53.050 0.000 0.000 0.711 64 N CB -1.000 37.487 38.487 0.000 0.000 0.883 64 N HN 0.376 nan 8.380 nan 0.000 0.548 65 P HA -0.290 nan 4.420 nan 0.000 0.211 65 P C 0.909 178.210 177.300 0.001 0.000 1.038 65 P CA 2.138 65.238 63.100 0.001 0.000 0.988 65 P CB -0.012 31.689 31.700 0.001 0.000 0.758 66 Q N -2.093 117.707 119.800 0.001 0.000 2.397 66 Q HA -0.209 4.131 4.340 0.000 0.000 0.253 66 Q C 0.168 176.168 176.000 0.001 0.000 1.026 66 Q CA 0.191 55.994 55.803 0.001 0.000 1.066 66 Q CB -1.765 26.974 28.738 0.001 0.000 1.553 66 Q HN 0.394 nan 8.270 nan 0.000 0.538 67 G N -0.730 108.070 108.800 0.001 0.000 2.358 67 G HA2 0.454 4.414 3.960 0.000 0.000 0.273 67 G HA3 0.454 4.414 3.960 0.000 0.000 0.273 67 G C 0.535 175.435 174.900 0.001 0.000 1.215 67 G CA 0.047 45.148 45.100 0.001 0.000 0.910 67 G HN 0.340 nan 8.290 nan 0.000 0.467 68 G N 1.187 109.988 108.800 0.001 0.000 2.887 68 G HA2 0.467 4.426 3.960 0.000 0.000 0.210 68 G HA3 0.467 4.426 3.960 0.000 0.000 0.210 68 G C -0.205 174.695 174.900 0.001 0.000 1.964 68 G CA -0.304 44.796 45.100 0.001 0.000 0.738 68 G HN 0.573 nan 8.290 nan 0.000 0.790 69 Q N 0.831 120.632 119.800 0.001 0.000 2.350 69 Q HA 0.313 4.653 4.340 0.000 0.000 0.255 69 Q C -1.266 174.735 176.000 0.001 0.000 0.951 69 Q CA -0.264 55.540 55.803 0.001 0.000 0.751 69 Q CB 2.651 31.390 28.738 0.002 0.000 1.296 69 Q HN 0.499 nan 8.270 nan 0.000 0.453 70 E N 1.524 121.725 120.200 0.001 0.000 2.391 70 E HA 0.081 4.431 4.350 0.000 0.000 0.255 70 E C -0.337 176.264 176.600 0.001 0.000 1.187 70 E CA -0.276 56.125 56.400 0.001 0.000 0.941 70 E CB 0.859 30.558 29.700 -0.000 0.000 1.010 70 E HN 0.305 nan 8.360 nan 0.000 0.458 71 Q N 2.201 122.001 119.800 0.001 0.000 2.357 71 Q HA 0.299 4.639 4.340 0.000 0.000 0.266 71 Q C -1.165 174.834 176.000 -0.002 0.000 1.021 71 Q CA -0.255 55.548 55.803 0.001 0.000 0.784 71 Q CB 0.975 29.714 28.738 0.002 0.000 1.243 71 Q HN 0.436 nan 8.270 nan 0.000 0.465 72 R N 1.292 121.789 120.500 -0.004 0.000 2.888 72 R HA 0.441 4.781 4.340 0.000 0.000 0.264 72 R C -0.885 175.406 176.300 -0.015 0.000 1.045 72 R CA -0.756 55.339 56.100 -0.008 0.000 0.962 72 R CB 1.371 31.667 30.300 -0.007 0.000 1.210 72 R HN 0.494 nan 8.270 nan 0.000 0.479 73 E N 1.648 121.836 120.200 -0.020 0.000 2.197 73 E HA 0.202 4.552 4.350 0.000 0.000 0.281 73 E C -1.011 175.564 176.600 -0.041 0.000 0.995 73 E CA -0.792 55.587 56.400 -0.035 0.000 0.808 73 E CB 1.644 31.324 29.700 -0.034 0.000 1.093 73 E HN 0.133 nan 8.360 nan 0.000 0.394 74 L N 2.190 123.376 121.223 -0.062 0.000 2.280 74 L HA 0.447 4.787 4.340 0.000 0.000 0.287 74 L C -0.163 176.654 176.870 -0.089 0.000 1.023 74 L CA -0.667 54.135 54.840 -0.064 0.000 0.819 74 L CB 0.847 42.870 42.059 -0.060 0.000 1.212 74 L HN 0.584 nan 8.230 nan 0.000 0.420 75 A N 5.733 128.513 122.820 -0.066 0.000 2.583 75 A HA 0.384 4.704 4.320 0.000 0.000 0.231 75 A C -0.158 177.349 177.584 -0.129 0.000 1.065 75 A CA 0.458 52.454 52.037 -0.067 0.000 0.760 75 A CB -0.130 18.856 19.000 -0.024 0.000 1.001 75 A HN 0.839 nan 8.150 nan 0.000 0.509 76 L N 0.034 121.182 121.223 -0.124 0.000 2.183 76 L HA 0.518 4.858 4.340 0.000 0.000 0.253 76 L C 0.556 177.354 176.870 -0.119 0.000 1.048 76 L CA -1.248 53.458 54.840 -0.223 0.000 0.890 76 L CB 0.953 42.925 42.059 -0.145 0.000 1.476 76 L HN 0.837 nan 8.230 nan 0.000 0.455 77 H N 0.117 119.205 119.070 0.030 0.000 3.979 77 H HA 0.366 4.921 4.556 -0.000 0.000 0.141 77 H C 0.227 175.622 175.328 0.112 0.000 1.545 77 H CA 0.021 56.093 56.048 0.040 0.000 1.404 77 H CB 0.044 29.805 29.762 -0.001 0.000 0.943 77 H HN 0.548 nan 8.280 nan 0.000 0.596 78 A N 0.953 123.956 122.820 0.305 0.000 2.640 78 A HA 0.149 4.469 4.320 0.000 0.000 0.282 78 A C 0.759 178.503 177.584 0.267 0.000 1.357 78 A CA 0.215 52.463 52.037 0.352 0.000 0.946 78 A CB -0.684 18.575 19.000 0.431 0.000 1.065 78 A HN 0.460 nan 8.150 nan 0.000 0.541 79 S N -0.315 115.499 115.700 0.190 0.000 2.634 79 S HA 0.252 4.722 4.470 0.000 0.000 0.221 79 S C 0.229 174.874 174.600 0.075 0.000 0.952 79 S CA -0.283 57.986 58.200 0.115 0.000 0.930 79 S CB -0.564 62.678 63.200 0.070 0.000 0.780 79 S HN 0.638 nan 8.310 nan 0.000 0.498 80 K N -0.338 120.118 120.400 0.092 0.000 2.513 80 K HA 0.638 4.958 4.320 0.000 0.000 0.251 80 K C -1.424 175.194 176.600 0.031 0.000 0.939 80 K CA -0.843 55.456 56.287 0.021 0.000 0.793 80 K CB 1.768 34.237 32.500 -0.052 0.000 1.241 80 K HN -0.093 nan 8.250 nan 0.000 0.431 81 V N 2.850 122.744 119.914 -0.033 0.000 2.353 81 V HA 0.425 4.545 4.120 0.000 0.000 0.264 81 V C 0.373 176.388 176.094 -0.131 0.000 1.049 81 V CA -0.548 61.693 62.300 -0.098 0.000 0.896 81 V CB 0.533 32.306 31.823 -0.083 0.000 1.025 81 V HN 0.991 nan 8.190 nan 0.000 0.475 82 A N 6.538 129.263 122.820 -0.159 0.000 2.603 82 A HA 0.310 4.630 4.320 0.000 0.000 0.235 82 A C 0.369 177.934 177.584 -0.033 0.000 1.035 82 A CA -0.024 51.988 52.037 -0.042 0.000 0.755 82 A CB -0.648 18.562 19.000 0.350 0.000 0.954 82 A HN 1.561 nan 8.150 nan 0.000 0.511 83 L N -0.422 120.787 121.223 -0.024 0.000 0.944 83 L HA -0.052 4.288 4.340 0.000 0.000 0.364 83 L C -0.336 176.522 176.870 -0.021 0.000 1.005 83 L CA 0.411 55.246 54.840 -0.007 0.000 1.210 83 L CB -1.592 40.487 42.059 0.033 0.000 0.050 83 L HN 0.808 nan 8.230 nan 0.000 0.207 84 V N 1.495 121.399 119.914 -0.016 0.000 3.000 84 V HA 0.517 4.637 4.120 0.000 0.000 0.300 84 V C 0.000 176.089 176.094 -0.009 0.000 1.251 84 V CA 0.213 62.504 62.300 -0.016 0.000 0.972 84 V CB 1.943 33.752 31.823 -0.022 0.000 1.065 84 V HN 1.168 nan 8.190 nan 0.000 0.431 85 D N 2.389 122.785 120.400 -0.006 0.000 2.318 85 D HA 0.133 4.773 4.640 0.000 0.000 0.294 85 D C -1.611 174.687 176.300 -0.004 0.000 1.091 85 D CA 0.402 54.400 54.000 -0.003 0.000 0.883 85 D CB 0.204 41.004 40.800 -0.000 0.000 1.545 85 D HN 0.523 nan 8.370 nan 0.000 0.513 86 P HA 0.203 nan 4.420 nan 0.000 0.249 86 P C -0.374 176.923 177.300 -0.006 0.000 1.241 86 P CA 0.516 63.613 63.100 -0.005 0.000 0.781 86 P CB 0.289 31.986 31.700 -0.005 0.000 1.088 87 E N -3.079 117.116 120.200 -0.007 0.000 4.153 87 E HA -0.139 4.211 4.350 0.000 0.000 0.376 87 E C 0.025 176.619 176.600 -0.010 0.000 0.598 87 E CA 1.246 57.642 56.400 -0.008 0.000 1.343 87 E CB -2.201 27.495 29.700 -0.006 0.000 1.793 87 E HN 0.433 nan 8.360 nan 0.000 0.392 88 T N -1.218 113.330 114.554 -0.010 0.000 2.912 88 T HA 0.628 4.978 4.350 0.000 0.000 0.288 88 T C 0.803 175.494 174.700 -0.015 0.000 1.030 88 T CA -0.406 61.688 62.100 -0.011 0.000 1.020 88 T CB 2.011 70.874 68.868 -0.009 0.000 1.056 88 T HN 0.283 nan 8.240 nan 0.000 0.480 89 G N 1.093 109.883 108.800 -0.018 0.000 2.707 89 G HA2 0.367 4.327 3.960 0.000 0.000 0.231 89 G HA3 0.367 4.327 3.960 0.000 0.000 0.231 89 G C -0.454 174.432 174.900 -0.022 0.000 1.246 89 G CA -0.338 44.748 45.100 -0.025 0.000 0.852 89 G HN 1.116 nan 8.290 nan 0.000 0.584 90 K N 0.182 120.565 120.400 -0.028 0.000 2.569 90 K HA 0.647 4.967 4.320 0.000 0.000 0.259 90 K C -0.059 176.524 176.600 -0.028 0.000 0.932 90 K CA -0.544 55.730 56.287 -0.022 0.000 0.833 90 K CB 1.100 33.591 32.500 -0.015 0.000 1.340 90 K HN 0.729 nan 8.250 nan 0.000 0.429 91 A N 1.838 124.644 122.820 -0.023 0.000 2.238 91 A HA 0.533 4.853 4.320 0.000 0.000 0.276 91 A C 0.077 177.653 177.584 -0.014 0.000 1.464 91 A CA 0.626 52.649 52.037 -0.024 0.000 0.835 91 A CB -0.222 18.768 19.000 -0.015 0.000 1.277 91 A HN 1.012 nan 8.150 nan 0.000 0.534 92 T N -3.675 110.876 114.554 -0.005 0.000 3.041 92 T HA 0.656 5.006 4.350 0.000 0.000 0.321 92 T C -0.166 174.538 174.700 0.007 0.000 1.184 92 T CA -0.132 61.971 62.100 0.005 0.000 1.050 92 T CB 1.686 70.564 68.868 0.015 0.000 1.159 92 T HN 1.186 nan 8.240 nan 0.000 0.469 93 R N 0.554 121.058 120.500 0.007 0.000 3.359 93 R HA 0.201 4.541 4.340 0.000 0.000 0.098 93 R C -0.865 175.439 176.300 0.007 0.000 0.779 93 R CA -0.136 55.968 56.100 0.007 0.000 1.967 93 R CB 0.042 30.344 30.300 0.004 0.000 1.617 93 R HN 0.429 nan 8.270 nan 0.000 0.469 94 V N 4.556 124.474 119.914 0.006 0.000 2.326 94 V HA 0.235 4.355 4.120 0.000 0.000 0.249 94 V C 0.102 176.201 176.094 0.007 0.000 1.114 94 V CA -0.082 62.221 62.300 0.006 0.000 1.028 94 V CB 0.151 31.977 31.823 0.005 0.000 1.170 94 V HN 0.237 nan 8.190 nan 0.000 0.494 95 R N 3.590 124.095 120.500 0.008 0.000 2.515 95 R HA 0.770 5.110 4.340 0.000 0.000 0.209 95 R C 0.676 176.980 176.300 0.007 0.000 1.255 95 R CA -0.438 55.667 56.100 0.009 0.000 1.006 95 R CB 0.371 30.677 30.300 0.009 0.000 1.839 95 R HN 0.719 nan 8.270 nan 0.000 0.514 96 K N -2.298 118.106 120.400 0.007 0.000 7.496 96 K HA -0.035 4.285 4.320 0.000 0.000 0.428 96 K C -1.451 175.153 176.600 0.006 0.000 1.444 96 K CA -0.479 55.811 56.287 0.006 0.000 0.969 96 K CB 0.022 32.525 32.500 0.005 0.000 1.138 96 K HN 0.627 nan 8.250 nan 0.000 0.655 97 Q N 0.443 120.246 119.800 0.006 0.000 2.874 97 Q HA 0.651 4.991 4.340 0.000 0.000 0.303 97 Q C -1.216 174.787 176.000 0.006 0.000 0.876 97 Q CA -1.111 54.696 55.803 0.006 0.000 0.765 97 Q CB 1.219 29.960 28.738 0.005 0.000 1.478 97 Q HN 0.477 nan 8.270 nan 0.000 0.434 98 I N -0.176 120.398 120.570 0.006 0.000 3.786 98 I HA 0.356 4.526 4.170 0.000 0.000 0.267 98 I C 1.382 177.502 176.117 0.005 0.000 1.209 98 I CA -0.929 60.374 61.300 0.006 0.000 1.157 98 I CB 1.317 39.321 38.000 0.007 0.000 1.399 98 I HN 0.666 nan 8.210 nan 0.000 0.502 99 V N -2.174 117.742 119.914 0.005 0.000 3.444 99 V HA -0.038 4.082 4.120 0.000 0.000 0.271 99 V C 0.600 176.697 176.094 0.004 0.000 1.188 99 V CA 1.234 63.537 62.300 0.004 0.000 1.168 99 V CB -0.805 31.021 31.823 0.004 0.000 0.810 99 V HN 0.777 nan 8.190 nan 0.000 0.500 100 D N 1.063 121.465 120.400 0.005 0.000 2.863 100 D HA 0.281 4.921 4.640 0.000 0.000 0.323 100 D C 1.559 177.862 176.300 0.005 0.000 1.286 100 D CA 0.405 54.408 54.000 0.005 0.000 0.921 100 D CB 0.649 41.452 40.800 0.006 0.000 1.024 100 D HN 0.351 nan 8.370 nan 0.000 0.505 101 G N 1.309 110.112 108.800 0.004 0.000 2.564 101 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 101 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 101 G C 1.303 176.206 174.900 0.004 0.000 1.124 101 G CA 0.193 45.295 45.100 0.004 0.000 0.764 101 G HN 0.346 nan 8.290 nan 0.000 0.550 102 K N -0.303 120.099 120.400 0.004 0.000 2.611 102 K HA 0.134 4.454 4.320 0.000 0.000 0.193 102 K C 0.632 177.235 176.600 0.004 0.000 1.026 102 K CA 0.211 56.500 56.287 0.004 0.000 1.063 102 K CB -0.122 32.380 32.500 0.003 0.000 0.839 102 K HN 0.290 nan 8.250 nan 0.000 0.505 103 K N -0.739 119.664 120.400 0.005 0.000 2.615 103 K HA 0.243 4.563 4.320 0.000 0.000 0.291 103 K C -1.783 174.821 176.600 0.007 0.000 1.017 103 K CA -0.956 55.335 56.287 0.006 0.000 0.882 103 K CB 1.791 34.296 32.500 0.008 0.000 1.522 103 K HN -0.078 nan 8.250 nan 0.000 0.412 104 V N -0.747 119.172 119.914 0.009 0.000 2.789 104 V HA 0.690 4.810 4.120 0.000 0.000 0.311 104 V C -0.436 175.665 176.094 0.013 0.000 1.073 104 V CA -0.858 61.448 62.300 0.010 0.000 0.921 104 V CB 1.777 33.606 31.823 0.009 0.000 1.009 104 V HN 0.820 nan 8.190 nan 0.000 0.426 105 R N 1.897 122.405 120.500 0.013 0.000 2.583 105 R HA 0.938 5.278 4.340 0.000 0.000 0.212 105 R C -0.812 175.499 176.300 0.018 0.000 1.350 105 R CA -0.030 56.080 56.100 0.016 0.000 0.985 105 R CB 1.598 31.906 30.300 0.014 0.000 2.068 105 R HN 1.023 nan 8.270 nan 0.000 0.516 106 V N -3.885 116.040 119.914 0.019 0.000 3.264 106 V HA 0.859 4.979 4.120 0.000 0.000 0.294 106 V C -1.461 174.642 176.094 0.016 0.000 1.429 106 V CA -0.963 61.349 62.300 0.019 0.000 1.053 106 V CB 1.439 33.279 31.823 0.028 0.000 1.128 106 V HN 1.010 nan 8.190 nan 0.000 0.452 107 A N 0.611 123.439 122.820 0.013 0.000 2.522 107 A HA 0.886 5.206 4.320 0.000 0.000 0.291 107 A C -0.969 176.619 177.584 0.006 0.000 1.039 107 A CA 0.074 52.116 52.037 0.009 0.000 0.643 107 A CB 0.919 19.924 19.000 0.008 0.000 1.310 107 A HN 1.714 nan 8.150 nan 0.000 0.436 108 V N 0.065 119.980 119.914 0.003 0.000 6.113 108 V HA 0.614 4.734 4.120 0.000 0.000 0.273 108 V C 2.443 178.537 176.094 0.000 0.000 1.580 108 V CA 0.468 62.768 62.300 0.000 0.000 0.634 108 V CB 0.011 31.832 31.823 -0.003 0.000 1.447 108 V HN 1.716 nan 8.190 nan 0.000 0.389 109 A N -0.084 122.735 122.820 -0.001 0.000 1.873 109 A HA -0.175 4.145 4.320 0.000 0.000 0.218 109 A C 2.032 179.616 177.584 0.000 0.000 1.193 109 A CA 2.645 54.681 52.037 -0.001 0.000 0.629 109 A CB -0.765 18.235 19.000 -0.002 0.000 0.826 109 A HN 0.650 nan 8.150 nan 0.000 0.447 110 S N -1.647 114.053 115.700 0.000 0.000 2.229 110 S HA 0.434 4.904 4.470 0.000 0.000 0.221 110 S C 0.737 175.338 174.600 0.003 0.000 1.316 110 S CA 0.552 58.752 58.200 0.001 0.000 1.002 110 S CB 0.231 63.432 63.200 0.001 0.000 0.854 110 S HN 1.390 nan 8.310 nan 0.000 0.451 111 G N 0.977 109.779 108.800 0.004 0.000 4.574 111 G HA2 0.512 4.472 3.960 0.000 0.000 0.236 111 G HA3 0.512 4.472 3.960 0.000 0.000 0.236 111 G C -1.346 173.558 174.900 0.006 0.000 1.733 111 G CA -0.545 44.558 45.100 0.005 0.000 0.605 111 G HN 0.522 nan 8.290 nan 0.000 0.352 112 K N -0.165 120.239 120.400 0.007 0.000 2.428 112 K HA 0.944 5.264 4.320 0.000 0.000 0.279 112 K C -0.113 176.494 176.600 0.012 0.000 1.041 112 K CA -0.531 55.761 56.287 0.009 0.000 0.887 112 K CB 1.574 34.078 32.500 0.007 0.000 1.535 112 K HN 0.523 nan 8.250 nan 0.000 0.417 113 T N 0.000 114.563 114.554 0.014 0.000 3.816 113 T HA 0.000 4.350 4.350 0.000 0.000 0.228 113 T CA 0.000 62.112 62.100 0.019 0.000 1.349 113 T CB 0.000 68.883 68.868 0.026 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658