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 3e1b_1_L DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 0.201 120.410 120.200 0.015 0.000 5.003 2 E HA -0.230 4.120 4.350 0.000 0.000 0.166 2 E C 0.231 176.835 176.600 0.008 0.000 1.244 2 E CA 2.260 58.667 56.400 0.011 0.000 2.281 2 E CB -1.437 28.269 29.700 0.010 0.000 1.825 2 E HN 0.612 nan 8.360 nan 0.000 0.420 3 T N -1.039 113.518 114.554 0.004 0.000 3.291 3 T HA 0.616 4.966 4.350 0.000 0.000 0.344 3 T C -0.777 173.916 174.700 -0.011 0.000 1.293 3 T CA -0.189 61.911 62.100 -0.000 0.000 1.108 3 T CB 0.630 69.501 68.868 0.005 0.000 1.231 3 T HN 0.182 nan 8.240 nan 0.000 0.474 4 I N 2.816 123.377 120.570 -0.015 0.000 3.297 4 I HA 0.351 4.521 4.170 0.000 0.000 0.321 4 I C 1.067 177.170 176.117 -0.023 0.000 1.503 4 I CA -0.851 60.429 61.300 -0.033 0.000 0.929 4 I CB 0.427 38.403 38.000 -0.041 0.000 1.531 4 I HN 0.670 nan 8.210 nan 0.000 0.599 5 A N 1.740 124.559 122.820 -0.001 0.000 3.076 5 A HA 0.119 4.440 4.320 0.000 0.000 0.269 5 A C 1.553 179.185 177.584 0.081 0.000 1.916 5 A CA 0.096 52.141 52.037 0.013 0.000 1.492 5 A CB -0.504 18.509 19.000 0.021 0.000 1.000 5 A HN 0.439 nan 8.150 nan 0.000 0.615 6 K N 0.147 120.577 120.400 0.051 0.000 2.218 6 K HA -0.149 4.171 4.320 0.000 0.000 0.205 6 K C -0.122 176.606 176.600 0.214 0.000 1.046 6 K CA 1.060 57.403 56.287 0.094 0.000 0.933 6 K CB -0.429 32.112 32.500 0.068 0.000 0.728 6 K HN 0.831 nan 8.250 nan 0.000 0.454 7 H N -0.862 118.210 119.070 0.003 0.000 4.084 7 H HA -0.112 4.444 4.556 0.000 0.000 0.256 7 H C -0.277 175.081 175.328 0.050 0.000 0.603 7 H CA 0.339 56.393 56.048 0.010 0.000 0.723 7 H CB -0.245 29.512 29.762 -0.007 0.000 1.176 7 H HN 0.046 nan 8.280 nan 0.000 0.296 8 R N 0.979 121.554 120.500 0.125 0.000 2.732 8 R HA 0.511 4.852 4.340 0.000 0.000 0.278 8 R C 0.601 176.936 176.300 0.059 0.000 0.976 8 R CA -0.314 55.889 56.100 0.171 0.000 0.963 8 R CB 0.844 31.259 30.300 0.191 0.000 1.150 8 R HN 0.892 nan 8.270 nan 0.000 0.478 9 H N -0.302 118.817 119.070 0.081 0.000 3.680 9 H HA 0.637 5.193 4.556 0.000 0.000 0.260 9 H C 0.138 175.504 175.328 0.063 0.000 1.183 9 H CA -0.236 55.863 56.048 0.085 0.000 1.159 9 H CB 0.307 30.109 29.762 0.068 0.000 1.567 9 H HN 0.710 nan 8.280 nan 0.000 0.648 10 A N 1.079 123.807 122.820 -0.154 0.000 6.131 10 A HA -0.266 4.055 4.320 0.000 0.000 0.421 10 A C 1.093 178.700 177.584 0.038 0.000 1.585 10 A CA 0.726 52.715 52.037 -0.079 0.000 0.641 10 A CB -1.003 17.985 19.000 -0.019 0.000 2.282 10 A HN 0.620 nan 8.150 nan 0.000 0.449 11 R N -0.302 120.212 120.500 0.024 0.000 2.237 11 R HA 0.181 4.521 4.340 0.000 0.000 0.195 11 R C 0.803 177.128 176.300 0.042 0.000 0.956 11 R CA 0.936 57.069 56.100 0.056 0.000 1.029 11 R CB -0.003 30.319 30.300 0.035 0.000 0.972 11 R HN 0.791 nan 8.270 nan 0.000 0.493 12 S N -0.034 115.680 115.700 0.023 0.000 2.603 12 S HA 0.091 4.561 4.470 0.000 0.000 0.268 12 S C -0.154 174.457 174.600 0.018 0.000 1.317 12 S CA -0.386 57.823 58.200 0.015 0.000 1.012 12 S CB 1.679 64.880 63.200 0.002 0.000 0.926 12 S HN 0.196 nan 8.310 nan 0.000 0.539 13 S N 0.777 116.484 115.700 0.011 0.000 2.573 13 S HA 0.250 4.720 4.470 0.000 0.000 0.277 13 S C 1.315 175.914 174.600 -0.001 0.000 1.346 13 S CA -0.131 58.073 58.200 0.006 0.000 1.034 13 S CB 0.443 63.645 63.200 0.005 0.000 0.879 13 S HN 0.786 nan 8.310 nan 0.000 0.528 14 A N 3.686 126.502 122.820 -0.008 0.000 2.070 14 A HA -0.077 4.243 4.320 0.000 0.000 0.220 14 A C 2.145 179.723 177.584 -0.010 0.000 1.159 14 A CA 1.017 53.044 52.037 -0.017 0.000 0.656 14 A CB -0.484 18.499 19.000 -0.028 0.000 0.800 14 A HN 0.838 nan 8.150 nan 0.000 0.453 15 Q N 0.243 120.039 119.800 -0.005 0.000 2.002 15 Q HA -0.227 4.114 4.340 0.000 0.000 0.204 15 Q C 2.094 178.092 176.000 -0.003 0.000 0.988 15 Q CA 2.071 57.872 55.803 -0.003 0.000 0.843 15 Q CB -0.620 28.118 28.738 -0.001 0.000 0.908 15 Q HN 0.842 nan 8.270 nan 0.000 0.420 16 K N 0.623 121.020 120.400 -0.004 0.000 2.097 16 K HA -0.099 4.221 4.320 0.000 0.000 0.206 16 K C 2.044 178.638 176.600 -0.010 0.000 1.049 16 K CA 1.161 57.445 56.287 -0.006 0.000 0.933 16 K CB 0.101 32.598 32.500 -0.004 0.000 0.717 16 K HN 0.013 nan 8.250 nan 0.000 0.442 17 V N 1.519 121.426 119.914 -0.012 0.000 2.427 17 V HA -0.192 3.928 4.120 0.000 0.000 0.248 17 V C 2.609 178.693 176.094 -0.017 0.000 1.051 17 V CA 1.960 64.249 62.300 -0.018 0.000 1.048 17 V CB -0.614 31.197 31.823 -0.021 0.000 0.666 17 V HN 0.413 nan 8.190 nan 0.000 0.456 18 R N -0.143 120.352 120.500 -0.010 0.000 2.092 18 R HA -0.074 4.266 4.340 0.000 0.000 0.231 18 R C 0.910 177.209 176.300 -0.001 0.000 1.119 18 R CA 0.756 56.855 56.100 -0.001 0.000 0.970 18 R CB -0.272 30.031 30.300 0.005 0.000 0.864 18 R HN 0.343 nan 8.270 nan 0.000 0.440 19 L N 1.857 123.078 121.223 -0.003 0.000 2.694 19 L HA -0.087 4.253 4.340 0.000 0.000 0.287 19 L C 0.689 177.555 176.870 -0.008 0.000 1.249 19 L CA 0.943 55.781 54.840 -0.004 0.000 1.177 19 L CB 0.685 42.742 42.059 -0.003 0.000 1.435 19 L HN 0.212 nan 8.230 nan 0.000 0.440 20 V N 0.888 120.797 119.914 -0.007 0.000 4.958 20 V HA -0.108 4.012 4.120 0.000 0.000 0.627 20 V C 1.671 177.759 176.094 -0.010 0.000 2.213 20 V CA 0.925 63.218 62.300 -0.012 0.000 2.933 20 V CB -1.070 30.740 31.823 -0.021 0.000 0.950 20 V HN 0.520 nan 8.190 nan 0.000 0.434 21 A N 0.526 123.343 122.820 -0.004 0.000 1.903 21 A HA -0.318 4.003 4.320 0.000 0.000 0.219 21 A C 1.396 178.985 177.584 0.009 0.000 1.191 21 A CA 2.945 54.983 52.037 0.002 0.000 0.638 21 A CB -0.976 18.035 19.000 0.018 0.000 0.823 21 A HN 0.768 nan 8.150 nan 0.000 0.451 22 D N -0.173 120.235 120.400 0.014 0.000 2.228 22 D HA -0.150 4.490 4.640 0.000 0.000 0.203 22 D C 1.596 177.900 176.300 0.006 0.000 0.988 22 D CA 0.814 54.822 54.000 0.014 0.000 0.864 22 D CB -0.119 40.688 40.800 0.012 0.000 0.928 22 D HN 0.287 nan 8.370 nan 0.000 0.469 23 L N 0.434 121.657 121.223 -0.001 0.000 2.201 23 L HA -0.062 4.278 4.340 0.000 0.000 0.212 23 L C 1.537 178.402 176.870 -0.009 0.000 1.105 23 L CA 1.068 55.905 54.840 -0.006 0.000 0.775 23 L CB -0.384 41.668 42.059 -0.012 0.000 0.913 23 L HN 0.246 nan 8.230 nan 0.000 0.440 24 I N -1.428 119.136 120.570 -0.009 0.000 3.956 24 I HA 0.082 4.252 4.170 0.000 0.000 0.333 24 I C 1.020 177.134 176.117 -0.005 0.000 1.302 24 I CA -0.099 61.193 61.300 -0.014 0.000 1.122 24 I CB -0.665 37.321 38.000 -0.023 0.000 1.013 24 I HN 0.065 nan 8.210 nan 0.000 0.405 25 R N 1.809 122.312 120.500 0.005 0.000 2.538 25 R HA 0.227 4.567 4.340 0.000 0.000 0.282 25 R C 1.433 177.738 176.300 0.008 0.000 1.009 25 R CA 1.079 57.186 56.100 0.013 0.000 1.063 25 R CB 0.206 30.518 30.300 0.020 0.000 0.945 25 R HN 0.472 nan 8.270 nan 0.000 0.414 26 G N 2.449 111.255 108.800 0.009 0.000 2.640 26 G HA2 -0.359 3.601 3.960 0.000 0.000 0.226 26 G HA3 -0.359 3.601 3.960 0.000 0.000 0.226 26 G C 0.741 175.643 174.900 0.003 0.000 1.222 26 G CA 0.650 45.755 45.100 0.008 0.000 0.729 26 G HN 0.560 nan 8.290 nan 0.000 0.516 27 K N -0.282 120.118 120.400 0.000 0.000 2.589 27 K HA 0.360 4.680 4.320 0.000 0.000 0.198 27 K C 1.110 177.707 176.600 -0.005 0.000 1.114 27 K CA 0.241 56.528 56.287 -0.001 0.000 1.070 27 K CB 0.426 32.927 32.500 0.000 0.000 0.860 27 K HN 0.156 nan 8.250 nan 0.000 0.536 28 K N 0.155 120.550 120.400 -0.009 0.000 2.517 28 K HA 0.142 4.463 4.320 0.000 0.000 0.210 28 K C 1.023 177.611 176.600 -0.019 0.000 1.166 28 K CA 0.092 56.370 56.287 -0.015 0.000 1.030 28 K CB 0.457 32.945 32.500 -0.020 0.000 0.974 28 K HN -0.023 nan 8.250 nan 0.000 0.585 29 V N 0.395 120.299 119.914 -0.015 0.000 2.568 29 V HA -0.198 3.922 4.120 0.000 0.000 0.253 29 V C 1.810 177.893 176.094 -0.018 0.000 1.072 29 V CA 2.411 64.701 62.300 -0.017 0.000 1.084 29 V CB -0.239 31.576 31.823 -0.013 0.000 0.676 29 V HN 0.493 nan 8.190 nan 0.000 0.469 30 S N -0.779 114.912 115.700 -0.015 0.000 2.399 30 S HA -0.109 4.361 4.470 0.000 0.000 0.231 30 S C 1.196 175.787 174.600 -0.015 0.000 1.022 30 S CA 1.561 59.753 58.200 -0.014 0.000 0.983 30 S CB -0.123 63.071 63.200 -0.009 0.000 0.803 30 S HN 0.852 nan 8.310 nan 0.000 0.480 31 Q N -0.951 118.837 119.800 -0.019 0.000 3.112 31 Q HA 0.393 4.733 4.340 0.000 0.000 0.300 31 Q C 0.236 176.209 176.000 -0.045 0.000 0.760 31 Q CA 0.058 55.846 55.803 -0.024 0.000 0.979 31 Q CB 1.001 29.732 28.738 -0.012 0.000 1.512 31 Q HN 0.352 nan 8.270 nan 0.000 0.378 32 A N 0.266 123.054 122.820 -0.052 0.000 2.016 32 A HA -0.039 4.281 4.320 0.000 0.000 0.217 32 A C 1.554 179.075 177.584 -0.104 0.000 1.162 32 A CA 0.882 52.880 52.037 -0.065 0.000 0.662 32 A CB 0.153 19.123 19.000 -0.050 0.000 0.812 32 A HN 0.379 nan 8.150 nan 0.000 0.450 33 L N 0.163 121.312 121.223 -0.122 0.000 2.131 33 L HA -0.050 4.290 4.340 0.000 0.000 0.206 33 L C 1.752 178.410 176.870 -0.353 0.000 1.087 33 L CA 1.921 56.654 54.840 -0.178 0.000 0.767 33 L CB -0.920 41.066 42.059 -0.123 0.000 0.917 33 L HN 0.372 nan 8.230 nan 0.000 0.441 34 D N -0.374 119.774 120.400 -0.419 0.000 2.103 34 D HA -0.267 4.373 4.640 0.000 0.000 0.190 34 D C 2.128 177.987 176.300 -0.735 0.000 0.997 34 D CA 1.406 54.894 54.000 -0.854 0.000 0.833 34 D CB -0.270 40.382 40.800 -0.246 0.000 0.961 34 D HN 0.184 nan 8.370 nan 0.000 0.447 35 I N -0.009 120.388 120.570 -0.289 0.000 2.502 35 I HA -0.202 3.968 4.170 0.000 0.000 0.258 35 I C 1.544 177.568 176.117 -0.154 0.000 1.172 35 I CA 1.298 62.508 61.300 -0.150 0.000 1.430 35 I CB 0.086 38.041 38.000 -0.075 0.000 1.086 35 I HN 0.079 nan 8.210 nan 0.000 0.440 36 L N -1.970 119.128 121.223 -0.210 0.000 2.286 36 L HA 0.007 4.347 4.340 0.000 0.000 0.203 36 L C 2.299 179.081 176.870 -0.147 0.000 1.068 36 L CA 1.052 55.804 54.840 -0.147 0.000 0.811 36 L CB -0.641 41.339 42.059 -0.131 0.000 0.989 36 L HN 0.103 nan 8.230 nan 0.000 0.467 37 T N -1.200 113.209 114.554 -0.242 0.000 2.978 37 T HA -0.066 4.284 4.350 0.000 0.000 0.262 37 T C 1.441 176.157 174.700 0.026 0.000 1.063 37 T CA 0.811 62.833 62.100 -0.129 0.000 1.140 37 T CB -0.026 68.769 68.868 -0.122 0.000 0.886 37 T HN 0.197 nan 8.240 nan 0.000 0.470 38 Y N 1.254 121.548 120.300 -0.011 0.000 2.490 38 Y HA 0.335 4.885 4.550 0.000 0.000 0.281 38 Y C 1.459 177.354 175.900 -0.009 0.000 1.174 38 Y CA -0.400 57.695 58.100 -0.009 0.000 1.295 38 Y CB -0.967 37.489 38.460 -0.007 0.000 1.062 38 Y HN 0.081 nan 8.280 nan 0.000 0.522 39 T N 1.186 115.788 114.554 0.079 0.000 3.243 39 T HA 0.017 4.367 4.350 0.000 0.000 0.245 39 T C 0.449 175.160 174.700 0.018 0.000 1.263 39 T CA -0.416 61.706 62.100 0.037 0.000 1.228 39 T CB -0.620 68.252 68.868 0.007 0.000 1.097 39 T HN 0.235 nan 8.240 nan 0.000 0.628 40 N N 3.102 121.822 118.700 0.033 0.000 3.027 40 N HA 0.029 4.769 4.740 0.000 0.000 0.309 40 N C -0.298 175.215 175.510 0.005 0.000 1.222 40 N CA 0.250 53.312 53.050 0.020 0.000 1.187 40 N CB 0.165 38.676 38.487 0.039 0.000 1.458 40 N HN 0.486 nan 8.380 nan 0.000 0.535 41 K N 0.851 121.247 120.400 -0.006 0.000 2.156 41 K HA 0.161 4.481 4.320 0.000 0.000 0.250 41 K C 0.811 177.398 176.600 -0.022 0.000 0.955 41 K CA -0.687 55.594 56.287 -0.011 0.000 0.855 41 K CB 1.947 34.441 32.500 -0.010 0.000 1.101 41 K HN 0.031 nan 8.250 nan 0.000 0.434 42 K N 1.071 121.458 120.400 -0.021 0.000 2.585 42 K HA -0.125 4.195 4.320 0.000 0.000 0.194 42 K C 1.171 177.749 176.600 -0.037 0.000 1.037 42 K CA 0.837 57.106 56.287 -0.029 0.000 0.964 42 K CB 0.044 32.531 32.500 -0.022 0.000 0.787 42 K HN 0.671 nan 8.250 nan 0.000 0.488 43 A N 0.488 123.288 122.820 -0.034 0.000 1.864 43 A HA 0.115 4.436 4.320 0.000 0.000 0.213 43 A C 2.235 179.788 177.584 -0.052 0.000 1.266 43 A CA 0.956 52.970 52.037 -0.039 0.000 0.612 43 A CB -0.829 18.155 19.000 -0.027 0.000 0.940 43 A HN 0.306 nan 8.150 nan 0.000 0.463 44 A N -0.293 122.500 122.820 -0.046 0.000 1.883 44 A HA -0.046 4.274 4.320 0.000 0.000 0.217 44 A C 2.181 179.723 177.584 -0.071 0.000 1.186 44 A CA 1.999 54.003 52.037 -0.055 0.000 0.624 44 A CB -1.185 17.787 19.000 -0.045 0.000 0.822 44 A HN 0.476 nan 8.150 nan 0.000 0.444 45 V N -0.033 119.842 119.914 -0.065 0.000 2.380 45 V HA -0.275 3.845 4.120 0.000 0.000 0.251 45 V C 2.472 178.500 176.094 -0.109 0.000 1.063 45 V CA 1.971 64.227 62.300 -0.073 0.000 1.055 45 V CB -0.750 31.042 31.823 -0.053 0.000 0.657 45 V HN 0.601 nan 8.190 nan 0.000 0.455 46 L N -0.456 120.696 121.223 -0.118 0.000 2.044 46 L HA -0.116 4.224 4.340 0.000 0.000 0.205 46 L C 2.442 179.187 176.870 -0.209 0.000 1.075 46 L CA 1.373 56.104 54.840 -0.181 0.000 0.747 46 L CB -0.130 41.849 42.059 -0.134 0.000 0.903 46 L HN 0.180 nan 8.230 nan 0.000 0.435 47 V N 0.211 120.044 119.914 -0.135 0.000 2.469 47 V HA -0.297 3.823 4.120 0.000 0.000 0.251 47 V C 2.604 178.632 176.094 -0.111 0.000 1.064 47 V CA 1.566 63.799 62.300 -0.111 0.000 1.066 47 V CB -0.723 31.054 31.823 -0.076 0.000 0.667 47 V HN 0.431 nan 8.190 nan 0.000 0.461 48 K N 1.107 121.440 120.400 -0.112 0.000 1.969 48 K HA -0.256 4.064 4.320 0.000 0.000 0.216 48 K C 2.252 178.788 176.600 -0.106 0.000 1.048 48 K CA 2.260 58.487 56.287 -0.100 0.000 0.948 48 K CB -0.415 32.029 32.500 -0.095 0.000 0.726 48 K HN 0.300 nan 8.250 nan 0.000 0.442 49 K N 0.963 121.275 120.400 -0.147 0.000 2.152 49 K HA -0.071 4.249 4.320 0.000 0.000 0.206 49 K C 2.024 178.516 176.600 -0.180 0.000 1.048 49 K CA 1.174 57.369 56.287 -0.153 0.000 0.933 49 K CB -0.521 31.868 32.500 -0.186 0.000 0.721 49 K HN 0.071 nan 8.250 nan 0.000 0.447 50 V N 1.027 120.748 119.914 -0.323 0.000 2.219 50 V HA -0.309 3.811 4.120 0.000 0.000 0.248 50 V C 2.349 178.450 176.094 0.011 0.000 1.053 50 V CA 2.220 64.471 62.300 -0.081 0.000 1.009 50 V CB -0.490 31.279 31.823 -0.091 0.000 0.636 50 V HN 0.320 nan 8.190 nan 0.000 0.445 51 L N -0.527 120.677 121.223 -0.033 0.000 2.013 51 L HA -0.254 4.086 4.340 0.000 0.000 0.212 51 L C 2.629 179.498 176.870 -0.002 0.000 1.073 51 L CA 1.882 56.710 54.840 -0.020 0.000 0.753 51 L CB -0.685 41.352 42.059 -0.038 0.000 0.890 51 L HN 0.443 nan 8.230 nan 0.000 0.432 52 E N -0.389 119.811 120.200 -0.001 0.000 2.023 52 E HA -0.220 4.130 4.350 0.000 0.000 0.196 52 E C 2.308 178.934 176.600 0.044 0.000 1.003 52 E CA 1.712 58.122 56.400 0.016 0.000 0.809 52 E CB -0.133 29.573 29.700 0.011 0.000 0.755 52 E HN 0.378 nan 8.360 nan 0.000 0.449 53 S N 0.661 116.410 115.700 0.081 0.000 2.374 53 S HA -0.233 4.237 4.470 0.000 0.000 0.227 53 S C 2.054 176.687 174.600 0.055 0.000 1.037 53 S CA 1.198 59.451 58.200 0.088 0.000 1.024 53 S CB -0.270 63.029 63.200 0.165 0.000 0.861 53 S HN 0.407 nan 8.310 nan 0.000 0.456 54 A N 0.885 123.734 122.820 0.048 0.000 1.841 54 A HA 0.055 4.375 4.320 0.000 0.000 0.214 54 A C 2.144 179.742 177.584 0.023 0.000 1.195 54 A CA 1.241 53.294 52.037 0.028 0.000 0.611 54 A CB -0.617 18.393 19.000 0.017 0.000 0.835 54 A HN 0.482 nan 8.150 nan 0.000 0.443 55 I N -0.900 119.681 120.570 0.019 0.000 2.716 55 I HA -0.037 4.133 4.170 0.000 0.000 0.259 55 I C 2.563 178.693 176.117 0.022 0.000 1.172 55 I CA 0.837 62.144 61.300 0.012 0.000 1.478 55 I CB -0.010 37.989 38.000 -0.002 0.000 1.104 55 I HN 0.325 nan 8.210 nan 0.000 0.439 56 A N 0.575 123.420 122.820 0.041 0.000 2.024 56 A HA -0.263 4.057 4.320 0.000 0.000 0.220 56 A C 2.105 179.789 177.584 0.166 0.000 1.164 56 A CA 1.943 54.030 52.037 0.082 0.000 0.643 56 A CB -0.906 18.142 19.000 0.081 0.000 0.806 56 A HN 0.594 nan 8.150 nan 0.000 0.451 57 N N 0.127 118.892 118.700 0.109 0.000 2.083 57 N HA -0.122 4.618 4.740 0.000 0.000 0.190 57 N C 2.074 177.644 175.510 0.100 0.000 1.047 57 N CA 1.367 54.481 53.050 0.106 0.000 0.845 57 N CB -0.264 38.254 38.487 0.050 0.000 1.025 57 N HN 0.330 nan 8.380 nan 0.000 0.428 58 A N 1.771 124.622 122.820 0.051 0.000 1.882 58 A HA -0.317 4.003 4.320 0.000 0.000 0.220 58 A C 1.972 179.567 177.584 0.019 0.000 1.253 58 A CA 2.776 54.830 52.037 0.028 0.000 0.664 58 A CB -1.351 17.656 19.000 0.011 0.000 0.838 58 A HN 0.767 nan 8.150 nan 0.000 0.460 59 E N -0.326 119.862 120.200 -0.019 0.000 2.097 59 E HA -0.280 4.070 4.350 0.000 0.000 0.196 59 E C 1.580 178.141 176.600 -0.065 0.000 1.000 59 E CA 2.153 58.505 56.400 -0.080 0.000 0.804 59 E CB -0.853 28.748 29.700 -0.165 0.000 0.740 59 E HN 0.823 nan 8.360 nan 0.000 0.454 60 H N -0.412 118.658 119.070 -0.001 0.000 2.261 60 H HA -0.001 4.555 4.556 0.000 0.000 0.301 60 H C 2.046 177.373 175.328 -0.002 0.000 1.067 60 H CA 1.433 57.480 56.048 -0.001 0.000 1.297 60 H CB -0.314 29.447 29.762 -0.002 0.000 1.377 60 H HN 0.153 nan 8.280 nan 0.000 0.492 61 N N -0.015 118.767 118.700 0.137 0.000 2.166 61 N HA -0.160 4.580 4.740 0.000 0.000 0.186 61 N C 1.542 177.078 175.510 0.044 0.000 1.019 61 N CA 1.537 54.629 53.050 0.069 0.000 0.856 61 N CB -0.028 38.490 38.487 0.050 0.000 0.993 61 N HN 0.390 nan 8.380 nan 0.000 0.426 62 D N -2.046 118.376 120.400 0.037 0.000 2.414 62 D HA 0.076 4.716 4.640 0.000 0.000 0.237 62 D C 1.152 177.463 176.300 0.018 0.000 0.975 62 D CA 1.445 55.458 54.000 0.022 0.000 0.917 62 D CB 0.238 41.046 40.800 0.015 0.000 1.061 62 D HN 0.309 nan 8.370 nan 0.000 0.480 63 G N 0.626 109.435 108.800 0.014 0.000 2.211 63 G HA2 -0.080 3.880 3.960 0.000 0.000 0.201 63 G HA3 -0.080 3.880 3.960 0.000 0.000 0.201 63 G C 0.639 175.535 174.900 -0.005 0.000 0.997 63 G CA 0.575 45.678 45.100 0.005 0.000 0.652 63 G HN 0.696 nan 8.290 nan 0.000 0.500 64 A N 0.339 123.156 122.820 -0.005 0.000 2.609 64 A HA 0.354 4.674 4.320 0.000 0.000 0.235 64 A C 0.309 177.881 177.584 -0.021 0.000 1.092 64 A CA 1.052 53.083 52.037 -0.010 0.000 0.780 64 A CB 0.125 19.122 19.000 -0.007 0.000 1.031 64 A HN 0.369 nan 8.150 nan 0.000 0.515 65 D N 0.940 121.329 120.400 -0.019 0.000 2.325 65 D HA 0.121 4.761 4.640 0.000 0.000 0.251 65 D C 1.077 177.361 176.300 -0.026 0.000 1.196 65 D CA -0.028 53.959 54.000 -0.023 0.000 0.866 65 D CB 1.106 41.897 40.800 -0.016 0.000 1.101 65 D HN 0.532 nan 8.370 nan 0.000 0.476 66 I N 1.694 122.241 120.570 -0.037 0.000 2.800 66 I HA -0.269 3.901 4.170 0.000 0.000 0.266 66 I C 0.970 177.071 176.117 -0.026 0.000 1.249 66 I CA 1.428 62.706 61.300 -0.037 0.000 1.458 66 I CB 0.252 38.220 38.000 -0.054 0.000 1.093 66 I HN 0.225 nan 8.210 nan 0.000 0.466 67 D N -0.335 120.053 120.400 -0.021 0.000 2.392 67 D HA -0.026 4.614 4.640 0.000 0.000 0.206 67 D C 0.957 177.250 176.300 -0.011 0.000 1.046 67 D CA 0.462 54.453 54.000 -0.016 0.000 0.865 67 D CB 0.350 41.141 40.800 -0.015 0.000 0.969 67 D HN 0.325 nan 8.370 nan 0.000 0.509 68 D N -0.710 119.683 120.400 -0.010 0.000 2.369 68 D HA 0.153 4.794 4.640 0.000 0.000 0.211 68 D C -0.001 176.296 176.300 -0.004 0.000 1.077 68 D CA 0.070 54.066 54.000 -0.006 0.000 0.842 68 D CB 0.587 41.383 40.800 -0.006 0.000 0.947 68 D HN 0.120 nan 8.370 nan 0.000 0.509 69 L N 1.907 123.126 121.223 -0.006 0.000 2.395 69 L HA 0.165 4.505 4.340 0.000 0.000 0.268 69 L C 1.322 178.191 176.870 -0.001 0.000 1.223 69 L CA -0.181 54.657 54.840 -0.003 0.000 1.093 69 L CB 0.139 42.195 42.059 -0.005 0.000 1.349 69 L HN 0.032 nan 8.230 nan 0.000 0.427 70 K N 1.347 121.748 120.400 0.002 0.000 2.664 70 K HA -0.019 4.301 4.320 0.000 0.000 0.193 70 K C 0.738 177.342 176.600 0.005 0.000 1.028 70 K CA 0.037 56.326 56.287 0.003 0.000 1.005 70 K CB 0.014 32.518 32.500 0.006 0.000 0.815 70 K HN 0.251 nan 8.250 nan 0.000 0.496 71 V N 1.307 121.224 119.914 0.004 0.000 5.820 71 V HA -0.273 3.848 4.120 0.000 0.000 0.300 71 V C 1.128 177.231 176.094 0.015 0.000 0.585 71 V CA 1.439 63.741 62.300 0.004 0.000 0.629 71 V CB -2.104 29.715 31.823 -0.005 0.000 0.291 71 V HN 0.821 nan 8.190 nan 0.000 0.887 72 T N 0.079 114.649 114.554 0.026 0.000 2.915 72 T HA -0.029 4.321 4.350 0.000 0.000 0.269 72 T C 1.502 176.238 174.700 0.060 0.000 1.071 72 T CA 2.092 64.216 62.100 0.039 0.000 1.132 72 T CB 0.029 68.923 68.868 0.042 0.000 0.878 72 T HN 0.840 nan 8.240 nan 0.000 0.479 73 K N -0.945 119.505 120.400 0.084 0.000 2.890 73 K HA 0.341 4.661 4.320 0.000 0.000 0.202 73 K C -0.096 176.597 176.600 0.156 0.000 1.592 73 K CA -0.039 56.337 56.287 0.149 0.000 1.197 73 K CB 0.854 33.523 32.500 0.281 0.000 1.913 73 K HN 0.160 nan 8.250 nan 0.000 0.550 74 I N 4.123 124.750 120.570 0.094 0.000 6.364 74 I HA -0.294 3.876 4.170 0.000 0.000 0.126 74 I C -0.337 175.855 176.117 0.124 0.000 1.442 74 I CA 0.281 61.591 61.300 0.016 0.000 2.500 74 I CB -1.348 36.650 38.000 -0.004 0.000 2.730 74 I HN 0.124 nan 8.210 nan 0.000 0.290 75 F N 5.092 125.045 119.950 0.006 0.000 2.585 75 F HA 0.957 5.484 4.527 0.000 0.000 0.350 75 F C -0.279 175.520 175.800 -0.002 0.000 1.074 75 F CA -1.309 56.691 58.000 0.001 0.000 1.032 75 F CB 1.161 40.163 39.000 0.003 0.000 1.330 75 F HN -0.012 nan 8.300 nan 0.000 0.495 76 V N -0.072 119.945 119.914 0.172 0.000 2.962 76 V HA 0.610 4.730 4.120 0.000 0.000 0.313 76 V C -1.915 174.189 176.094 0.016 0.000 1.099 76 V CA -0.313 61.999 62.300 0.021 0.000 0.971 76 V CB 2.127 33.940 31.823 -0.016 0.000 1.028 76 V HN 1.070 nan 8.190 nan 0.000 0.430 77 D N 1.936 122.222 120.400 -0.190 0.000 2.645 77 D HA 0.484 5.124 4.640 0.000 0.000 0.228 77 D C -0.502 175.454 176.300 -0.574 0.000 1.148 77 D CA -0.492 53.348 54.000 -0.266 0.000 0.860 77 D CB 1.871 42.639 40.800 -0.053 0.000 1.548 77 D HN 0.700 nan 8.370 nan 0.000 0.460 78 E N 1.875 121.918 120.200 -0.262 0.000 2.869 78 E HA 0.537 4.888 4.350 0.000 0.000 0.258 78 E C 0.637 177.240 176.600 0.004 0.000 1.354 78 E CA -0.005 56.309 56.400 -0.143 0.000 1.065 78 E CB -0.339 29.337 29.700 -0.040 0.000 1.215 78 E HN 0.915 nan 8.360 nan 0.000 0.659 79 G N 0.004 108.849 108.800 0.075 0.000 2.712 79 G HA2 -0.144 3.816 3.960 0.000 0.000 0.683 79 G HA3 -0.144 3.816 3.960 0.000 0.000 0.683 79 G C -1.717 173.258 174.900 0.126 0.000 1.320 79 G CA -0.188 44.973 45.100 0.101 0.000 0.847 79 G HN 0.549 nan 8.290 nan 0.000 0.553 80 P HA 0.180 nan 4.420 nan 0.000 0.209 80 P C 0.740 178.058 177.300 0.030 0.000 1.203 80 P CA 1.690 64.817 63.100 0.045 0.000 0.916 80 P CB -0.030 31.685 31.700 0.025 0.000 0.763 81 S N -1.332 114.377 115.700 0.014 0.000 2.543 81 S HA 0.674 5.144 4.470 0.000 0.000 0.273 81 S C -0.913 173.686 174.600 -0.003 0.000 1.152 81 S CA -0.727 57.478 58.200 0.008 0.000 0.910 81 S CB 1.772 64.976 63.200 0.007 0.000 1.105 81 S HN 0.093 nan 8.310 nan 0.000 0.465 82 M N 2.308 121.907 119.600 -0.001 0.000 2.378 82 M HA 0.654 5.134 4.480 0.000 0.000 0.289 82 M C -2.100 174.200 176.300 -0.000 0.000 1.136 82 M CA -0.323 54.973 55.300 -0.007 0.000 0.917 82 M CB 1.893 34.485 32.600 -0.013 0.000 1.669 82 M HN 0.716 nan 8.290 nan 0.000 0.461 83 K N 2.729 123.128 120.400 -0.002 0.000 2.385 83 K HA 0.842 5.162 4.320 0.000 0.000 0.248 83 K C -1.013 175.589 176.600 0.003 0.000 0.955 83 K CA -0.931 55.357 56.287 0.002 0.000 0.816 83 K CB 2.433 34.934 32.500 0.001 0.000 1.250 83 K HN 0.658 nan 8.250 nan 0.000 0.434 84 R N 0.720 121.223 120.500 0.005 0.000 2.795 84 R HA 0.544 4.884 4.340 0.000 0.000 0.268 84 R C -1.246 175.057 176.300 0.005 0.000 1.041 84 R CA -0.794 55.309 56.100 0.005 0.000 0.927 84 R CB 1.022 31.327 30.300 0.008 0.000 1.235 84 R HN 0.745 nan 8.270 nan 0.000 0.463 85 I N -1.189 119.384 120.570 0.005 0.000 2.785 85 I HA 0.612 4.782 4.170 0.000 0.000 0.302 85 I C -1.058 175.062 176.117 0.005 0.000 1.069 85 I CA -0.883 60.420 61.300 0.005 0.000 1.045 85 I CB 2.288 40.290 38.000 0.004 0.000 1.236 85 I HN 0.509 nan 8.210 nan 0.000 0.429 86 M N 5.762 125.365 119.600 0.005 0.000 2.150 86 M HA 0.284 4.764 4.480 0.000 0.000 0.255 86 M C -2.607 173.695 176.300 0.004 0.000 0.963 86 M CA -1.154 54.148 55.300 0.005 0.000 1.033 86 M CB 2.172 34.775 32.600 0.005 0.000 2.007 86 M HN 0.346 nan 8.290 nan 0.000 0.462 87 P HA 0.040 nan 4.420 nan 0.000 0.245 87 P C 0.306 177.608 177.300 0.003 0.000 1.670 87 P CA 0.219 63.321 63.100 0.003 0.000 1.146 87 P CB -0.046 31.656 31.700 0.003 0.000 1.954 88 R N 2.826 123.328 120.500 0.003 0.000 2.090 88 R HA 0.012 4.352 4.340 0.000 0.000 0.228 88 R C 1.611 177.912 176.300 0.002 0.000 1.110 88 R CA 1.951 58.052 56.100 0.003 0.000 0.973 88 R CB -0.611 29.691 30.300 0.003 0.000 0.869 88 R HN 0.288 nan 8.270 nan 0.000 0.440 89 A N 0.274 123.095 122.820 0.002 0.000 2.390 89 A HA 0.196 4.516 4.320 0.000 0.000 0.225 89 A C 0.202 177.788 177.584 0.002 0.000 1.232 89 A CA 0.342 52.381 52.037 0.002 0.000 0.964 89 A CB 0.107 19.108 19.000 0.002 0.000 1.064 89 A HN 0.358 nan 8.150 nan 0.000 0.525 90 K N -0.782 119.619 120.400 0.002 0.000 3.013 90 K HA -0.231 4.089 4.320 0.000 0.000 0.275 90 K C 0.490 177.091 176.600 0.002 0.000 1.086 90 K CA 1.836 58.124 56.287 0.002 0.000 0.814 90 K CB -2.445 30.057 32.500 0.002 0.000 1.212 90 K HN 1.196 nan 8.250 nan 0.000 0.468 91 G N -1.152 107.650 108.800 0.002 0.000 3.873 91 G HA2 0.205 4.165 3.960 0.000 0.000 0.232 91 G HA3 0.205 4.165 3.960 0.000 0.000 0.232 91 G C 0.929 175.830 174.900 0.002 0.000 1.097 91 G CA -0.179 44.922 45.100 0.002 0.000 0.889 91 G HN 0.170 nan 8.290 nan 0.000 0.532 92 R N -0.224 120.277 120.500 0.002 0.000 3.296 92 R HA 0.551 4.892 4.340 0.000 0.000 0.114 92 R C 2.226 178.528 176.300 0.002 0.000 1.534 92 R CA 0.659 56.760 56.100 0.002 0.000 1.220 92 R CB -0.892 29.409 30.300 0.002 0.000 1.141 92 R HN 0.099 nan 8.270 nan 0.000 0.426 93 A N 1.505 124.327 122.820 0.002 0.000 1.836 93 A HA -0.140 4.180 4.320 0.000 0.000 0.212 93 A C 0.222 177.808 177.584 0.003 0.000 1.243 93 A CA 2.237 54.276 52.037 0.003 0.000 0.620 93 A CB -0.764 18.237 19.000 0.003 0.000 0.889 93 A HN 0.599 nan 8.150 nan 0.000 0.463 94 D N -2.221 118.181 120.400 0.003 0.000 2.921 94 D HA -0.163 4.477 4.640 0.000 0.000 0.202 94 D C 0.198 176.501 176.300 0.004 0.000 1.082 94 D CA 1.776 55.778 54.000 0.003 0.000 1.014 94 D CB -0.736 40.066 40.800 0.003 0.000 1.120 94 D HN 0.636 nan 8.370 nan 0.000 0.416 95 R N 0.390 120.892 120.500 0.004 0.000 2.629 95 R HA 0.447 4.787 4.340 0.000 0.000 0.277 95 R C 0.161 176.464 176.300 0.005 0.000 1.637 95 R CA -0.432 55.670 56.100 0.004 0.000 1.663 95 R CB 1.225 31.527 30.300 0.004 0.000 1.228 95 R HN 0.172 nan 8.270 nan 0.000 0.632 96 I N 1.760 122.333 120.570 0.006 0.000 2.754 96 I HA 0.012 4.182 4.170 0.000 0.000 0.285 96 I C -0.509 175.613 176.117 0.008 0.000 1.166 96 I CA -0.081 61.224 61.300 0.008 0.000 1.417 96 I CB 0.555 38.560 38.000 0.008 0.000 1.382 96 I HN 0.272 nan 8.210 nan 0.000 0.588 97 L N 6.644 127.873 121.223 0.010 0.000 2.322 97 L HA 0.427 4.768 4.340 0.000 0.000 0.269 97 L C -0.731 176.148 176.870 0.016 0.000 1.012 97 L CA -0.386 54.461 54.840 0.011 0.000 0.815 97 L CB 1.453 43.518 42.059 0.010 0.000 1.295 97 L HN 0.384 nan 8.230 nan 0.000 0.438 98 K N 1.388 121.799 120.400 0.019 0.000 2.473 98 K HA 0.376 4.696 4.320 0.000 0.000 0.246 98 K C 0.617 177.234 176.600 0.027 0.000 1.011 98 K CA -0.401 55.903 56.287 0.029 0.000 0.984 98 K CB 1.020 33.545 32.500 0.042 0.000 1.250 98 K HN 0.213 nan 8.250 nan 0.000 0.454 99 R N 0.679 121.192 120.500 0.023 0.000 2.152 99 R HA -0.027 4.313 4.340 0.000 0.000 0.232 99 R C 0.135 176.450 176.300 0.026 0.000 1.117 99 R CA 0.524 56.636 56.100 0.018 0.000 0.981 99 R CB -0.542 29.763 30.300 0.009 0.000 0.870 99 R HN 0.851 nan 8.270 nan 0.000 0.451 100 T N -0.997 113.582 114.554 0.042 0.000 0.541 100 T HA -0.205 4.145 4.350 0.000 0.000 0.774 100 T C -0.525 174.195 174.700 0.032 0.000 0.992 100 T CA 0.842 62.986 62.100 0.072 0.000 4.077 100 T CB -0.265 68.674 68.868 0.119 0.000 2.303 100 T HN 0.382 nan 8.240 nan 0.000 0.398 101 S N 0.215 115.943 115.700 0.048 0.000 2.565 101 S HA 0.638 5.108 4.470 0.000 0.000 0.269 101 S C -1.778 172.852 174.600 0.049 0.000 1.153 101 S CA -0.480 57.697 58.200 -0.038 0.000 0.835 101 S CB 1.555 64.724 63.200 -0.053 0.000 1.122 101 S HN 1.121 nan 8.310 nan 0.000 0.462 102 H N -0.883 118.213 119.070 0.042 0.000 3.108 102 H HA 0.571 5.127 4.556 0.000 0.000 0.329 102 H C -1.151 174.177 175.328 -0.001 0.000 0.978 102 H CA -0.733 55.335 56.048 0.034 0.000 1.413 102 H CB -0.211 29.576 29.762 0.042 0.000 1.670 102 H HN 0.445 nan 8.280 nan 0.000 0.512 103 I N 3.857 124.471 120.570 0.073 0.000 2.311 103 I HA 0.073 4.243 4.170 0.000 0.000 0.297 103 I C 0.078 176.153 176.117 -0.070 0.000 1.131 103 I CA -0.214 61.074 61.300 -0.020 0.000 1.289 103 I CB 0.406 38.387 38.000 -0.032 0.000 1.446 103 I HN 0.695 nan 8.210 nan 0.000 0.524 104 T N 5.784 120.226 114.554 -0.186 0.000 3.416 104 T HA -0.013 4.337 4.350 0.000 0.000 0.247 104 T C 1.386 175.756 174.700 -0.549 0.000 0.973 104 T CA 0.003 61.844 62.100 -0.430 0.000 1.166 104 T CB 0.454 68.839 68.868 -0.805 0.000 1.040 104 T HN 0.533 nan 8.240 nan 0.000 0.746 105 V N 4.471 124.222 119.914 -0.271 0.000 2.295 105 V HA -0.115 4.005 4.120 0.000 0.000 0.246 105 V C 1.005 177.007 176.094 -0.154 0.000 1.049 105 V CA 1.265 63.462 62.300 -0.170 0.000 1.024 105 V CB -0.293 31.482 31.823 -0.081 0.000 0.648 105 V HN 0.712 nan 8.190 nan 0.000 0.447 106 V N 0.091 119.920 119.914 -0.142 0.000 4.760 106 V HA -0.219 3.901 4.120 0.000 0.000 0.419 106 V C 1.121 177.214 176.094 -0.003 0.000 0.686 106 V CA 0.883 63.154 62.300 -0.048 0.000 1.642 106 V CB -1.372 30.461 31.823 0.015 0.000 1.965 106 V HN 0.390 nan 8.190 nan 0.000 0.481 107 V N 2.609 122.523 119.914 -0.001 0.000 2.403 107 V HA 0.118 4.238 4.120 0.000 0.000 0.239 107 V C 1.275 177.377 176.094 0.013 0.000 1.041 107 V CA 1.701 64.003 62.300 0.004 0.000 1.051 107 V CB 0.507 32.329 31.823 -0.002 0.000 0.704 107 V HN 1.348 nan 8.190 nan 0.000 0.472 108 S N 0.255 115.964 115.700 0.015 0.000 3.585 108 S HA -0.191 4.279 4.470 0.000 0.000 0.638 108 S C -0.753 173.854 174.600 0.011 0.000 2.340 108 S CA 0.783 58.993 58.200 0.017 0.000 2.517 108 S CB -0.753 62.462 63.200 0.025 0.000 0.329 108 S HN 1.086 nan 8.310 nan 0.000 1.795 109 D N -0.139 120.267 120.400 0.011 0.000 2.581 109 D HA 0.682 5.322 4.640 0.000 0.000 0.232 109 D C 0.016 176.321 176.300 0.007 0.000 1.143 109 D CA -0.890 53.114 54.000 0.007 0.000 0.881 109 D CB 0.696 41.499 40.800 0.005 0.000 1.500 109 D HN 0.713 nan 8.370 nan 0.000 0.458 110 R N 0.000 120.503 120.500 0.005 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.103 56.100 0.004 0.000 0.921 110 R CB 0.000 30.301 30.300 0.002 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535