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 3df6_1_D DATA FIRST_RESID 2 DATA SEQUENCE DTHEFHKLLI KVVDLFLEDR IKEFEXKLNT TLDELEFEEL IGKPDSSNSA DATA SEQUENCE ENNGIFIDEY SYDASENAXK KLFVEYVRQP EFKYTVLSIK GVNDWVRE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.009 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.821 40.800 0.036 0.000 0.688 3 T N 1.458 116.006 114.554 -0.010 0.000 2.737 3 T HA -0.157 4.193 4.350 0.000 0.000 0.265 3 T C 1.591 176.170 174.700 -0.202 0.000 1.038 3 T CA 1.751 63.796 62.100 -0.091 0.000 1.144 3 T CB -0.500 68.323 68.868 -0.076 0.000 0.866 3 T HN 0.633 nan 8.240 nan 0.000 0.434 4 H N 1.887 120.889 119.070 -0.115 0.000 2.319 4 H HA -0.108 4.448 4.556 0.000 0.000 0.297 4 H C 2.169 177.483 175.328 -0.023 0.000 1.097 4 H CA 1.887 57.905 56.048 -0.049 0.000 1.285 4 H CB -0.134 29.629 29.762 0.001 0.000 1.368 4 H HN 0.204 nan 8.280 nan 0.000 0.495 5 E N -0.385 119.731 120.200 -0.141 0.000 2.106 5 E HA -0.151 4.199 4.350 0.000 0.000 0.192 5 E C 2.158 178.728 176.600 -0.050 0.000 0.984 5 E CA 0.741 57.054 56.400 -0.144 0.000 0.806 5 E CB -0.591 29.098 29.700 -0.017 0.000 0.750 5 E HN 0.497 nan 8.360 nan 0.000 0.458 6 F N 1.862 121.707 119.950 -0.175 0.000 2.102 6 F HA -0.191 4.336 4.527 0.000 0.000 0.298 6 F C 2.075 177.857 175.800 -0.029 0.000 1.105 6 F CA 1.830 59.759 58.000 -0.118 0.000 1.239 6 F CB -0.652 38.258 39.000 -0.149 0.000 0.991 6 F HN 0.124 nan 8.300 nan 0.000 0.474 7 H N -0.581 118.358 119.070 -0.219 0.000 2.389 7 H HA -0.079 4.477 4.556 0.000 0.000 0.299 7 H C 2.215 177.381 175.328 -0.270 0.000 1.081 7 H CA 0.977 56.833 56.048 -0.320 0.000 1.345 7 H CB -0.056 29.622 29.762 -0.140 0.000 1.393 7 H HN 0.232 nan 8.280 nan 0.000 0.520 8 K N 0.775 121.080 120.400 -0.158 0.000 2.063 8 K HA -0.173 4.147 4.320 0.000 0.000 0.208 8 K C 2.203 178.716 176.600 -0.145 0.000 1.048 8 K CA 1.219 57.398 56.287 -0.181 0.000 0.928 8 K CB -0.158 32.182 32.500 -0.266 0.000 0.713 8 K HN 0.201 nan 8.250 nan 0.000 0.442 9 L N 1.215 122.358 121.223 -0.133 0.000 2.046 9 L HA -0.178 4.162 4.340 0.000 0.000 0.208 9 L C 1.983 178.752 176.870 -0.169 0.000 1.077 9 L CA 1.208 55.980 54.840 -0.114 0.000 0.747 9 L CB -0.118 41.917 42.059 -0.040 0.000 0.896 9 L HN 0.164 nan 8.230 nan 0.000 0.432 10 L N -0.453 120.624 121.223 -0.244 0.000 2.046 10 L HA -0.259 4.081 4.340 0.000 0.000 0.208 10 L C 2.521 179.262 176.870 -0.216 0.000 1.077 10 L CA 1.506 56.186 54.840 -0.266 0.000 0.747 10 L CB -0.544 41.305 42.059 -0.350 0.000 0.896 10 L HN 0.313 nan 8.230 nan 0.000 0.432 11 I N -0.138 120.321 120.570 -0.186 0.000 2.226 11 I HA -0.276 3.894 4.170 0.000 0.000 0.245 11 I C 2.657 178.686 176.117 -0.148 0.000 1.100 11 I CA 1.043 62.247 61.300 -0.160 0.000 1.374 11 I CB -0.197 37.724 38.000 -0.131 0.000 1.057 11 I HN 0.167 nan 8.210 nan 0.000 0.413 12 K N 1.075 121.390 120.400 -0.141 0.000 2.097 12 K HA -0.089 4.231 4.320 0.000 0.000 0.205 12 K C 1.880 178.388 176.600 -0.154 0.000 1.050 12 K CA 1.321 57.533 56.287 -0.126 0.000 0.938 12 K CB -0.555 31.883 32.500 -0.104 0.000 0.718 12 K HN 0.089 nan 8.250 nan 0.000 0.442 13 V N 0.181 119.969 119.914 -0.210 0.000 2.252 13 V HA -0.276 3.844 4.120 0.000 0.000 0.249 13 V C 2.295 178.185 176.094 -0.340 0.000 1.056 13 V CA 1.979 64.081 62.300 -0.330 0.000 1.022 13 V CB -0.466 31.071 31.823 -0.478 0.000 0.641 13 V HN 0.142 nan 8.190 nan 0.000 0.445 14 V N -0.058 119.706 119.914 -0.249 0.000 2.343 14 V HA -0.280 3.840 4.120 0.000 0.000 0.247 14 V C 2.286 178.363 176.094 -0.028 0.000 1.051 14 V CA 2.241 64.507 62.300 -0.056 0.000 1.036 14 V CB -0.783 31.018 31.823 -0.037 0.000 0.654 14 V HN 0.538 nan 8.190 nan 0.000 0.451 15 D N 0.175 120.514 120.400 -0.101 0.000 2.116 15 D HA -0.168 4.472 4.640 0.000 0.000 0.193 15 D C 2.084 178.324 176.300 -0.100 0.000 0.998 15 D CA 1.438 55.372 54.000 -0.110 0.000 0.836 15 D CB -0.312 40.426 40.800 -0.103 0.000 0.951 15 D HN 0.345 nan 8.370 nan 0.000 0.449 16 L N -0.432 120.743 121.223 -0.081 0.000 2.141 16 L HA -0.121 4.219 4.340 0.000 0.000 0.209 16 L C 2.264 179.124 176.870 -0.017 0.000 1.094 16 L CA 0.516 55.320 54.840 -0.060 0.000 0.763 16 L CB -0.361 41.659 42.059 -0.065 0.000 0.908 16 L HN 0.028 nan 8.230 nan 0.000 0.437 17 F N 0.911 120.795 119.950 -0.109 0.000 2.113 17 F HA -0.186 4.341 4.527 0.000 0.000 0.297 17 F C 2.109 177.875 175.800 -0.056 0.000 1.103 17 F CA 1.489 59.482 58.000 -0.012 0.000 1.248 17 F CB -0.338 38.760 39.000 0.163 0.000 0.999 17 F HN -0.140 nan 8.300 nan 0.000 0.475 18 L N 0.201 121.140 121.223 -0.475 0.000 2.131 18 L HA -0.180 4.160 4.340 0.000 0.000 0.210 18 L C 2.166 178.811 176.870 -0.376 0.000 1.092 18 L CA 1.523 56.014 54.840 -0.583 0.000 0.759 18 L CB -0.818 40.959 42.059 -0.470 0.000 0.903 18 L HN 0.221 nan 8.230 nan 0.000 0.435 19 E N -0.495 119.559 120.200 -0.244 0.000 2.427 19 E HA -0.191 4.159 4.350 0.000 0.000 0.196 19 E C 0.242 176.754 176.600 -0.146 0.000 1.028 19 E CA 0.401 56.704 56.400 -0.161 0.000 0.864 19 E CB 0.074 29.710 29.700 -0.106 0.000 0.813 19 E HN 0.309 nan 8.360 nan 0.000 0.514 20 D N -0.531 119.755 120.400 -0.190 0.000 3.076 20 D HA -0.218 4.422 4.640 0.000 0.000 0.218 20 D C 0.877 177.156 176.300 -0.035 0.000 1.156 20 D CA 0.739 54.666 54.000 -0.121 0.000 0.921 20 D CB -0.647 40.089 40.800 -0.106 0.000 1.113 20 D HN 0.168 nan 8.370 nan 0.000 0.418 21 R N -0.194 120.288 120.500 -0.030 0.000 2.073 21 R HA 0.129 4.469 4.340 0.000 0.000 0.229 21 R C 0.898 177.220 176.300 0.036 0.000 1.120 21 R CA 0.774 56.874 56.100 -0.001 0.000 0.967 21 R CB 0.197 30.487 30.300 -0.016 0.000 0.862 21 R HN 0.323 nan 8.270 nan 0.000 0.436 22 I N 2.495 123.105 120.570 0.068 0.000 2.297 22 I HA 0.034 4.204 4.170 0.000 0.000 0.291 22 I C 0.878 177.151 176.117 0.260 0.000 1.033 22 I CA -0.367 61.023 61.300 0.150 0.000 1.253 22 I CB 1.515 39.600 38.000 0.143 0.000 1.396 22 I HN -0.054 nan 8.210 nan 0.000 0.476 23 K N 5.502 126.035 120.400 0.221 0.000 2.057 23 K HA -0.042 4.278 4.320 0.000 0.000 0.206 23 K C 0.410 177.253 176.600 0.405 0.000 1.050 23 K CA 1.178 57.603 56.287 0.230 0.000 0.935 23 K CB -0.104 32.496 32.500 0.166 0.000 0.715 23 K HN 0.788 nan 8.250 nan 0.000 0.439 24 E N -0.862 119.567 120.200 0.381 0.000 2.401 24 E HA 0.484 4.834 4.350 0.000 0.000 0.280 24 E C -0.965 175.770 176.600 0.226 0.000 1.039 24 E CA -1.032 55.542 56.400 0.289 0.000 0.814 24 E CB 1.508 31.313 29.700 0.176 0.000 1.275 24 E HN -0.040 nan 8.360 nan 0.000 0.448 25 F N -1.078 118.792 119.950 -0.133 0.000 2.741 25 F HA 0.721 5.248 4.527 0.000 0.000 0.311 25 F C -1.475 174.252 175.800 -0.120 0.000 1.149 25 F CA -0.704 57.234 58.000 -0.103 0.000 0.930 25 F CB 1.601 40.540 39.000 -0.102 0.000 1.312 25 F HN 0.541 nan 8.300 nan 0.000 0.450 29 L N 2.016 123.328 121.223 0.148 0.000 2.540 29 L HA 0.528 4.868 4.340 0.000 0.000 0.256 29 L C -1.190 175.786 176.870 0.177 0.000 1.001 29 L CA -1.111 53.846 54.840 0.195 0.000 0.843 29 L CB 2.304 44.493 42.059 0.218 0.000 1.436 29 L HN 0.631 nan 8.230 nan 0.000 0.410 30 N N 0.476 119.294 118.700 0.197 0.000 2.653 30 N HA 0.388 5.128 4.740 0.000 0.000 0.261 30 N C -1.674 173.966 175.510 0.217 0.000 1.216 30 N CA 0.008 53.164 53.050 0.176 0.000 0.784 30 N CB 1.705 40.268 38.487 0.127 0.000 1.327 30 N HN 0.661 nan 8.380 nan 0.000 0.539 31 T N 0.726 115.430 114.554 0.251 0.000 2.923 31 T HA 0.518 4.868 4.350 0.000 0.000 0.311 31 T C -1.296 173.538 174.700 0.224 0.000 1.183 31 T CA -0.190 62.100 62.100 0.318 0.000 1.020 31 T CB 0.976 70.189 68.868 0.576 0.000 1.165 31 T HN 0.204 nan 8.240 nan 0.000 0.482 32 T N 4.675 119.365 114.554 0.227 0.000 2.770 32 T HA 0.560 4.910 4.350 0.000 0.000 0.297 32 T C -0.556 174.198 174.700 0.091 0.000 0.997 32 T CA -0.463 61.728 62.100 0.153 0.000 0.949 32 T CB 0.381 69.331 68.868 0.136 0.000 0.941 32 T HN 0.288 nan 8.240 nan 0.000 0.457 33 L N 4.587 125.821 121.223 0.019 0.000 2.334 33 L HA 0.406 4.746 4.340 0.000 0.000 0.277 33 L C 0.721 177.684 176.870 0.155 0.000 1.075 33 L CA -0.555 54.273 54.840 -0.021 0.000 0.804 33 L CB 0.830 42.886 42.059 -0.006 0.000 1.174 33 L HN 0.670 nan 8.230 nan 0.000 0.438 34 D N 0.613 121.104 120.400 0.152 0.000 2.414 34 D HA 0.020 4.660 4.640 0.000 0.000 0.251 34 D C 0.814 177.257 176.300 0.240 0.000 1.252 34 D CA -0.323 53.777 54.000 0.165 0.000 0.999 34 D CB 0.404 41.282 40.800 0.131 0.000 1.093 34 D HN 0.632 nan 8.370 nan 0.000 0.515 35 E N -0.821 119.513 120.200 0.223 0.000 2.051 35 E HA -0.167 4.183 4.350 0.000 0.000 0.192 35 E C 2.083 178.763 176.600 0.133 0.000 0.991 35 E CA 0.850 57.384 56.400 0.222 0.000 0.799 35 E CB -0.099 29.672 29.700 0.119 0.000 0.748 35 E HN 0.518 nan 8.360 nan 0.000 0.449 36 L N 0.619 121.898 121.223 0.094 0.000 2.046 36 L HA -0.190 4.150 4.340 0.000 0.000 0.208 36 L C 2.482 179.388 176.870 0.060 0.000 1.077 36 L CA 1.381 56.257 54.840 0.060 0.000 0.747 36 L CB -0.360 41.730 42.059 0.053 0.000 0.896 36 L HN 0.169 nan 8.230 nan 0.000 0.432 37 E N -0.462 119.789 120.200 0.086 0.000 2.077 37 E HA -0.254 4.096 4.350 0.000 0.000 0.193 37 E C 2.055 178.653 176.600 -0.004 0.000 0.989 37 E CA 1.406 57.833 56.400 0.045 0.000 0.800 37 E CB -0.159 29.573 29.700 0.053 0.000 0.746 37 E HN 0.355 nan 8.360 nan 0.000 0.452 38 F N 1.884 121.775 119.950 -0.097 0.000 2.146 38 F HA -0.161 4.366 4.527 0.000 0.000 0.298 38 F C 2.095 177.772 175.800 -0.206 0.000 1.096 38 F CA 1.458 59.344 58.000 -0.190 0.000 1.275 38 F CB 0.175 38.996 39.000 -0.300 0.000 1.008 38 F HN -0.054 nan 8.300 nan 0.000 0.480 39 E N -0.254 119.978 120.200 0.055 0.000 2.077 39 E HA -0.275 4.075 4.350 0.000 0.000 0.193 39 E C 2.092 178.633 176.600 -0.098 0.000 0.989 39 E CA 1.404 57.785 56.400 -0.031 0.000 0.800 39 E CB -0.296 29.398 29.700 -0.012 0.000 0.746 39 E HN 0.539 nan 8.360 nan 0.000 0.452 40 E N 0.773 120.925 120.200 -0.080 0.000 2.106 40 E HA -0.199 4.152 4.350 0.000 0.000 0.192 40 E C 2.168 178.679 176.600 -0.148 0.000 0.984 40 E CA 0.457 56.802 56.400 -0.092 0.000 0.806 40 E CB 0.025 29.691 29.700 -0.057 0.000 0.750 40 E HN 0.106 nan 8.360 nan 0.000 0.458 41 L N 1.255 122.349 121.223 -0.215 0.000 2.012 41 L HA -0.176 4.164 4.340 0.000 0.000 0.210 41 L C 2.308 179.010 176.870 -0.280 0.000 1.073 41 L CA 1.877 56.553 54.840 -0.275 0.000 0.748 41 L CB -0.339 41.474 42.059 -0.409 0.000 0.891 41 L HN 0.397 nan 8.230 nan 0.000 0.431 42 I N -3.990 116.363 120.570 -0.362 0.000 3.030 42 I HA 0.314 4.484 4.170 0.000 0.000 0.270 42 I C 1.765 177.794 176.117 -0.147 0.000 1.211 42 I CA 0.568 61.643 61.300 -0.375 0.000 1.479 42 I CB -0.885 36.633 38.000 -0.804 0.000 1.105 42 I HN 0.351 nan 8.210 nan 0.000 0.447 43 G N 2.655 111.378 108.800 -0.129 0.000 2.634 43 G HA2 -0.373 3.587 3.960 0.000 0.000 0.318 43 G HA3 -0.373 3.587 3.960 0.000 0.000 0.318 43 G C 0.306 175.192 174.900 -0.023 0.000 1.207 43 G CA 0.849 45.920 45.100 -0.048 0.000 0.987 43 G HN 0.546 nan 8.290 nan 0.000 0.547 44 K N 1.660 122.116 120.400 0.093 0.000 3.098 44 K HA 0.333 4.653 4.320 0.000 0.000 0.170 44 K C -2.609 174.003 176.600 0.020 0.000 1.106 44 K CA -1.097 55.204 56.287 0.023 0.000 0.864 44 K CB 2.385 34.895 32.500 0.017 0.000 1.047 44 K HN 0.419 nan 8.250 nan 0.000 0.609 45 P HA 0.072 nan 4.420 nan 0.000 0.272 45 P C -0.210 176.949 177.300 -0.234 0.000 1.230 45 P CA -0.062 62.752 63.100 -0.477 0.000 0.788 45 P CB 1.042 32.329 31.700 -0.688 0.000 0.949 46 D N -0.815 119.442 120.400 -0.240 0.000 2.249 46 D HA -0.013 4.627 4.640 0.000 0.000 0.205 46 D C 0.735 176.969 176.300 -0.111 0.000 0.962 46 D CA 1.134 55.061 54.000 -0.122 0.000 0.860 46 D CB 0.284 41.034 40.800 -0.083 0.000 0.955 46 D HN 0.517 nan 8.370 nan 0.000 0.505 47 S N -0.905 114.705 115.700 -0.150 0.000 2.596 47 S HA 0.584 5.054 4.470 0.000 0.000 0.270 47 S C -0.631 173.900 174.600 -0.114 0.000 1.155 47 S CA -0.772 57.365 58.200 -0.104 0.000 0.827 47 S CB 2.695 65.844 63.200 -0.086 0.000 1.130 47 S HN 0.057 nan 8.310 nan 0.000 0.467 48 S N 0.967 116.615 115.700 -0.087 0.000 2.651 48 S HA 0.830 5.300 4.470 0.000 0.000 0.279 48 S C -1.466 173.040 174.600 -0.157 0.000 1.148 48 S CA -0.671 57.438 58.200 -0.151 0.000 0.837 48 S CB 1.889 65.064 63.200 -0.042 0.000 1.138 48 S HN 1.004 nan 8.310 nan 0.000 0.478 49 N N -0.172 118.386 118.700 -0.238 0.000 2.367 49 N HA 0.570 5.310 4.740 0.000 0.000 0.278 49 N C -2.122 173.305 175.510 -0.138 0.000 1.117 49 N CA -0.174 52.791 53.050 -0.141 0.000 0.867 49 N CB 2.369 40.781 38.487 -0.125 0.000 1.649 49 N HN 0.730 nan 8.380 nan 0.000 0.479 50 S N 1.046 116.728 115.700 -0.031 0.000 2.575 50 S HA 0.907 5.377 4.470 0.000 0.000 0.278 50 S C -1.632 173.010 174.600 0.071 0.000 1.139 50 S CA -0.414 57.816 58.200 0.051 0.000 0.954 50 S CB 0.774 64.047 63.200 0.122 0.000 1.054 50 S HN 0.783 nan 8.310 nan 0.000 0.483 51 A N 3.139 126.000 122.820 0.069 0.000 2.454 51 A HA 0.840 5.160 4.320 0.000 0.000 0.302 51 A C -0.949 176.562 177.584 -0.121 0.000 1.079 51 A CA -0.644 51.389 52.037 -0.008 0.000 0.731 51 A CB 1.643 20.633 19.000 -0.017 0.000 1.299 51 A HN 0.773 nan 8.150 nan 0.000 0.413 52 E N 0.754 120.802 120.200 -0.252 0.000 2.222 52 E HA 0.504 4.854 4.350 0.000 0.000 0.267 52 E C -1.606 174.799 176.600 -0.326 0.000 0.884 52 E CA -0.618 55.459 56.400 -0.539 0.000 0.764 52 E CB 1.371 30.600 29.700 -0.785 0.000 1.169 52 E HN 0.580 nan 8.360 nan 0.000 0.413 53 N N 3.197 121.707 118.700 -0.316 0.000 2.454 53 N HA 0.216 4.956 4.740 0.000 0.000 0.291 53 N C -1.359 174.045 175.510 -0.176 0.000 1.079 53 N CA -0.425 52.509 53.050 -0.193 0.000 0.893 53 N CB 0.723 39.132 38.487 -0.131 0.000 1.512 53 N HN 0.602 nan 8.380 nan 0.000 0.497 54 N N 2.795 121.411 118.700 -0.140 0.000 2.721 54 N HA -0.192 4.548 4.740 0.000 0.000 0.249 54 N C 0.761 176.206 175.510 -0.109 0.000 1.072 54 N CA 1.655 54.643 53.050 -0.102 0.000 0.710 54 N CB -1.368 37.077 38.487 -0.071 0.000 0.993 54 N HN 1.080 nan 8.380 nan 0.000 0.547 55 G N -1.722 106.976 108.800 -0.170 0.000 2.176 55 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 55 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 55 G C -0.052 174.753 174.900 -0.158 0.000 0.979 55 G CA 0.374 45.387 45.100 -0.145 0.000 0.641 55 G HN 0.421 nan 8.290 nan 0.000 0.530 56 I N 0.885 121.325 120.570 -0.217 0.000 2.336 56 I HA 0.560 4.730 4.170 0.000 0.000 0.292 56 I C 0.002 175.912 176.117 -0.346 0.000 0.991 56 I CA -1.357 59.846 61.300 -0.162 0.000 1.227 56 I CB 0.657 38.606 38.000 -0.085 0.000 1.366 56 I HN -0.056 nan 8.210 nan 0.000 0.466 57 F N 6.105 125.838 119.950 -0.361 0.000 2.404 57 F HA 0.510 5.037 4.527 0.000 0.000 0.339 57 F C 0.464 176.020 175.800 -0.406 0.000 1.105 57 F CA -0.390 57.312 58.000 -0.498 0.000 1.087 57 F CB 1.339 39.706 39.000 -1.054 0.000 1.143 57 F HN 0.217 nan 8.300 nan 0.000 0.491 58 I N 3.388 123.958 120.570 -0.002 0.000 2.410 58 I HA 0.261 4.431 4.170 0.000 0.000 0.286 58 I C -1.131 175.083 176.117 0.161 0.000 1.009 58 I CA -0.701 60.664 61.300 0.109 0.000 1.111 58 I CB 1.346 39.409 38.000 0.106 0.000 1.262 58 I HN 0.413 nan 8.210 nan 0.000 0.443 59 D N 5.454 125.993 120.400 0.232 0.000 2.163 59 D HA 0.290 4.930 4.640 0.000 0.000 0.248 59 D C -0.440 175.731 176.300 -0.216 0.000 1.035 59 D CA -0.219 53.782 54.000 0.002 0.000 0.872 59 D CB 1.895 42.728 40.800 0.055 0.000 1.183 59 D HN 0.473 nan 8.370 nan 0.000 0.445 60 E N 1.927 121.848 120.200 -0.466 0.000 2.176 60 E HA 0.283 4.633 4.350 0.000 0.000 0.267 60 E C -1.277 174.884 176.600 -0.732 0.000 0.893 60 E CA -0.673 55.350 56.400 -0.628 0.000 0.761 60 E CB 0.748 30.167 29.700 -0.468 0.000 1.133 60 E HN 0.311 nan 8.360 nan 0.000 0.409 61 Y N 1.350 121.470 120.300 -0.299 0.000 2.377 61 Y HA 0.365 4.915 4.550 0.000 0.000 0.339 61 Y C 0.034 175.700 175.900 -0.389 0.000 1.011 61 Y CA -0.721 57.191 58.100 -0.314 0.000 1.093 61 Y CB 2.325 40.639 38.460 -0.243 0.000 1.201 61 Y HN 0.307 nan 8.280 nan 0.000 0.455 62 S N 2.461 117.953 115.700 -0.348 0.000 2.472 62 S HA 0.582 5.052 4.470 0.000 0.000 0.303 62 S C -1.578 172.738 174.600 -0.474 0.000 1.099 62 S CA -0.839 57.196 58.200 -0.274 0.000 1.077 62 S CB 0.440 63.544 63.200 -0.160 0.000 1.031 62 S HN 0.472 nan 8.310 nan 0.000 0.487 63 Y N 0.757 121.035 120.300 -0.036 0.000 2.332 63 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 63 Y C -0.237 175.614 175.900 -0.082 0.000 0.978 63 Y CA -1.149 56.918 58.100 -0.055 0.000 1.205 63 Y CB 0.842 39.261 38.460 -0.069 0.000 1.131 63 Y HN 0.485 nan 8.280 nan 0.000 0.462 64 D N 2.116 122.536 120.400 0.033 0.000 2.383 64 D HA 0.235 4.876 4.640 0.000 0.000 0.252 64 D C 0.570 176.862 176.300 -0.014 0.000 1.166 64 D CA 0.259 54.255 54.000 -0.007 0.000 0.879 64 D CB 2.080 42.871 40.800 -0.015 0.000 1.164 64 D HN 0.760 nan 8.370 nan 0.000 0.462 65 A N 2.466 125.258 122.820 -0.046 0.000 1.944 65 A HA 0.150 4.470 4.320 0.000 0.000 0.207 65 A C 0.939 178.504 177.584 -0.030 0.000 1.265 65 A CA 0.685 52.690 52.037 -0.055 0.000 0.712 65 A CB 0.183 19.125 19.000 -0.097 0.000 0.915 65 A HN 0.554 nan 8.150 nan 0.000 0.470 66 S N -2.149 113.537 115.700 -0.022 0.000 2.794 66 S HA 0.387 4.857 4.470 0.000 0.000 0.299 66 S C 0.651 175.259 174.600 0.012 0.000 1.179 66 S CA 0.259 58.461 58.200 0.004 0.000 0.838 66 S CB 1.010 64.225 63.200 0.026 0.000 1.206 66 S HN 0.212 nan 8.310 nan 0.000 0.523 67 E N 1.110 121.325 120.200 0.025 0.000 2.147 67 E HA -0.280 4.070 4.350 0.000 0.000 0.199 67 E C 1.032 177.661 176.600 0.048 0.000 1.005 67 E CA 2.198 58.617 56.400 0.031 0.000 0.810 67 E CB -0.332 29.388 29.700 0.032 0.000 0.736 67 E HN 0.639 nan 8.360 nan 0.000 0.460 68 N N -0.545 118.200 118.700 0.075 0.000 2.463 68 N HA 0.130 4.870 4.740 0.000 0.000 0.183 68 N C 0.028 175.611 175.510 0.121 0.000 1.064 68 N CA 0.729 53.858 53.050 0.132 0.000 0.879 68 N CB 0.545 39.149 38.487 0.194 0.000 1.148 68 N HN 0.212 nan 8.380 nan 0.000 0.451 72 K N 1.741 122.313 120.400 0.287 0.000 2.324 72 K HA 0.533 4.853 4.320 0.000 0.000 0.253 72 K C -1.368 175.341 176.600 0.182 0.000 0.932 72 K CA -0.999 55.379 56.287 0.151 0.000 0.799 72 K CB 1.913 34.370 32.500 -0.071 0.000 1.154 72 K HN 0.280 nan 8.250 nan 0.000 0.425 73 L N 3.606 124.906 121.223 0.127 0.000 2.325 73 L HA 0.499 4.839 4.340 0.000 0.000 0.281 73 L C -1.647 175.144 176.870 -0.131 0.000 1.004 73 L CA -0.272 54.629 54.840 0.102 0.000 0.823 73 L CB 0.585 42.864 42.059 0.366 0.000 1.236 73 L HN 0.442 nan 8.230 nan 0.000 0.415 74 F N 4.789 124.765 119.950 0.043 0.000 2.415 74 F HA 0.623 5.150 4.527 0.000 0.000 0.348 74 F C -0.070 175.786 175.800 0.094 0.000 1.119 74 F CA -0.739 57.291 58.000 0.050 0.000 1.069 74 F CB 1.702 40.690 39.000 -0.019 0.000 1.124 74 F HN 0.076 nan 8.300 nan 0.000 0.472 75 V N 2.784 122.903 119.914 0.342 0.000 2.444 75 V HA 0.320 4.440 4.120 0.000 0.000 0.294 75 V C -0.451 175.925 176.094 0.469 0.000 1.022 75 V CA -0.938 61.582 62.300 0.366 0.000 0.850 75 V CB 1.582 33.621 31.823 0.360 0.000 0.992 75 V HN 0.755 nan 8.190 nan 0.000 0.426 76 E N 4.775 125.198 120.200 0.372 0.000 2.166 76 E HA 0.667 5.017 4.350 0.000 0.000 0.275 76 E C -1.661 175.177 176.600 0.397 0.000 0.941 76 E CA -0.489 56.082 56.400 0.285 0.000 0.784 76 E CB 1.638 31.434 29.700 0.159 0.000 1.115 76 E HN 0.728 nan 8.360 nan 0.000 0.399 77 Y N -0.003 120.461 120.300 0.273 0.000 2.656 77 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 77 Y C -1.888 174.192 175.900 0.300 0.000 1.179 77 Y CA -1.199 57.068 58.100 0.279 0.000 1.050 77 Y CB 0.949 39.606 38.460 0.327 0.000 1.308 77 Y HN 0.098 nan 8.280 nan 0.000 0.456 78 V N 2.989 123.138 119.914 0.391 0.000 2.444 78 V HA 0.488 4.608 4.120 0.000 0.000 0.294 78 V C -0.242 176.058 176.094 0.344 0.000 1.022 78 V CA -1.007 61.474 62.300 0.301 0.000 0.850 78 V CB 1.471 33.403 31.823 0.182 0.000 0.992 78 V HN 0.763 nan 8.190 nan 0.000 0.426 79 R N 3.761 124.461 120.500 0.333 0.000 2.537 79 R HA 0.320 4.660 4.340 0.000 0.000 0.280 79 R C -0.387 175.917 176.300 0.006 0.000 1.058 79 R CA -0.241 55.954 56.100 0.159 0.000 1.057 79 R CB 0.502 30.875 30.300 0.122 0.000 0.973 79 R HN 0.602 nan 8.270 nan 0.000 0.438 80 Q N 2.379 122.089 119.800 -0.150 0.000 2.359 80 Q HA 0.423 4.763 4.340 0.000 0.000 0.275 80 Q C -2.236 173.626 176.000 -0.228 0.000 1.082 80 Q CA -2.297 53.421 55.803 -0.141 0.000 0.849 80 Q CB 1.205 29.880 28.738 -0.105 0.000 1.377 80 Q HN 0.360 nan 8.270 nan 0.000 0.452 81 P HA -0.051 nan 4.420 nan 0.000 0.269 81 P C -0.698 176.446 177.300 -0.260 0.000 1.211 81 P CA 0.421 63.390 63.100 -0.218 0.000 0.781 81 P CB 0.301 31.919 31.700 -0.137 0.000 0.877 82 E N -0.210 119.790 120.200 -0.332 0.000 2.513 82 E HA -0.239 4.111 4.350 0.000 0.000 0.257 82 E C -0.609 175.893 176.600 -0.164 0.000 1.098 82 E CA 0.164 56.421 56.400 -0.239 0.000 0.752 82 E CB -2.299 27.343 29.700 -0.097 0.000 1.324 82 E HN 0.468 nan 8.360 nan 0.000 0.403 83 F N -1.901 117.914 119.950 -0.225 0.000 3.074 83 F HA -0.320 4.207 4.527 0.000 0.000 0.287 83 F C 0.674 176.114 175.800 -0.599 0.000 0.932 83 F CA 1.296 59.084 58.000 -0.354 0.000 0.995 83 F CB -0.994 37.937 39.000 -0.116 0.000 0.966 83 F HN 0.027 nan 8.300 nan 0.000 0.721 84 K N -0.293 119.761 120.400 -0.577 0.000 2.208 84 K HA 0.732 5.052 4.320 0.000 0.000 0.247 84 K C -1.076 175.036 176.600 -0.814 0.000 0.953 84 K CA -0.924 55.053 56.287 -0.515 0.000 0.837 84 K CB 1.895 34.293 32.500 -0.168 0.000 1.131 84 K HN 0.039 nan 8.250 nan 0.000 0.431 85 Y N -0.093 120.195 120.300 -0.020 0.000 2.322 85 Y HA 0.160 4.710 4.550 0.000 0.000 0.324 85 Y C -0.340 175.618 175.900 0.097 0.000 1.027 85 Y CA -0.909 57.178 58.100 -0.021 0.000 1.179 85 Y CB 1.841 40.108 38.460 -0.322 0.000 1.136 85 Y HN 0.415 nan 8.280 nan 0.000 0.449 86 T N 3.945 118.648 114.554 0.248 0.000 2.738 86 T HA 0.246 4.596 4.350 0.000 0.000 0.293 86 T C 0.171 175.060 174.700 0.315 0.000 0.913 86 T CA -0.222 62.019 62.100 0.235 0.000 1.103 86 T CB -0.101 68.875 68.868 0.180 0.000 0.880 86 T HN 0.277 nan 8.240 nan 0.000 0.526 87 V N 6.296 126.379 119.914 0.282 0.000 2.461 87 V HA 0.209 4.329 4.120 0.000 0.000 0.275 87 V C 1.127 177.363 176.094 0.236 0.000 1.047 87 V CA -0.154 62.326 62.300 0.300 0.000 0.955 87 V CB 1.068 33.022 31.823 0.218 0.000 0.988 87 V HN 0.859 nan 8.190 nan 0.000 0.471 88 L N 3.554 124.916 121.223 0.233 0.000 2.470 88 L HA 0.259 4.599 4.340 0.000 0.000 0.219 88 L C 0.759 177.718 176.870 0.148 0.000 1.071 88 L CA 0.472 55.415 54.840 0.172 0.000 0.850 88 L CB 0.469 42.615 42.059 0.145 0.000 1.040 88 L HN 0.809 nan 8.230 nan 0.000 0.475 89 S N -0.544 115.252 115.700 0.160 0.000 2.547 89 S HA 0.649 5.119 4.470 0.000 0.000 0.270 89 S C -1.045 173.639 174.600 0.141 0.000 1.150 89 S CA -0.768 57.509 58.200 0.128 0.000 0.850 89 S CB 2.001 65.251 63.200 0.082 0.000 1.118 89 S HN 0.031 nan 8.310 nan 0.000 0.461 90 I N 1.307 121.950 120.570 0.120 0.000 2.533 90 I HA 0.532 4.702 4.170 0.000 0.000 0.290 90 I C -0.833 175.241 176.117 -0.072 0.000 1.056 90 I CA -0.638 60.728 61.300 0.110 0.000 1.057 90 I CB 2.316 40.440 38.000 0.206 0.000 1.240 90 I HN 0.606 nan 8.210 nan 0.000 0.423 91 K N 3.945 124.212 120.400 -0.222 0.000 2.443 91 K HA 0.668 4.988 4.320 0.000 0.000 0.252 91 K C -0.498 175.641 176.600 -0.769 0.000 0.933 91 K CA -0.654 55.284 56.287 -0.582 0.000 0.792 91 K CB 2.584 34.927 32.500 -0.262 0.000 1.185 91 K HN 0.763 nan 8.250 nan 0.000 0.425 92 G N 1.500 109.341 108.800 -1.598 0.000 2.487 92 G HA2 0.564 4.524 3.960 0.000 0.000 0.314 92 G HA3 0.564 4.524 3.960 0.000 0.000 0.314 92 G C -0.638 173.748 174.900 -0.857 0.000 1.267 92 G CA -0.550 43.557 45.100 -1.655 0.000 0.937 92 G HN 0.394 nan 8.290 nan 0.000 0.481 93 V N 0.208 120.048 119.914 -0.122 0.000 3.074 93 V HA 0.697 4.817 4.120 0.000 0.000 0.314 93 V C -0.535 175.724 176.094 0.275 0.000 1.117 93 V CA -1.713 60.673 62.300 0.143 0.000 1.014 93 V CB 1.994 33.904 31.823 0.144 0.000 1.057 93 V HN 0.607 nan 8.190 nan 0.000 0.438 94 N N 1.536 120.306 118.700 0.115 0.000 2.430 94 N HA 0.663 5.403 4.740 0.000 0.000 0.292 94 N C -1.351 173.940 175.510 -0.366 0.000 1.051 94 N CA -0.558 52.361 53.050 -0.218 0.000 0.917 94 N CB 1.504 39.780 38.487 -0.351 0.000 1.164 94 N HN 0.894 nan 8.380 nan 0.000 0.484 95 D N 0.314 120.366 120.400 -0.580 0.000 2.645 95 D HA 0.437 5.077 4.640 0.000 0.000 0.228 95 D C -1.342 174.689 176.300 -0.449 0.000 1.148 95 D CA -0.372 53.474 54.000 -0.257 0.000 0.860 95 D CB 1.640 42.426 40.800 -0.024 0.000 1.548 95 D HN 0.378 nan 8.370 nan 0.000 0.460 96 W N 2.216 123.548 121.300 0.053 0.000 2.936 96 W HA 0.253 4.913 4.660 0.000 0.000 0.338 96 W C 0.915 177.454 176.519 0.033 0.000 1.121 96 W CA -0.819 56.549 57.345 0.039 0.000 1.209 96 W CB 1.666 31.145 29.460 0.033 0.000 1.420 96 W HN 0.103 nan 8.180 nan 0.000 0.516 97 V N 1.943 121.996 119.914 0.232 0.000 2.261 97 V HA -0.177 3.943 4.120 0.000 0.000 0.246 97 V C 1.234 177.411 176.094 0.138 0.000 1.047 97 V CA 1.513 63.899 62.300 0.143 0.000 1.015 97 V CB -0.623 31.259 31.823 0.098 0.000 0.642 97 V HN 0.381 nan 8.190 nan 0.000 0.446 98 R N 0.497 121.082 120.500 0.142 0.000 2.490 98 R HA 0.294 4.634 4.340 0.000 0.000 0.278 98 R C 0.258 176.601 176.300 0.072 0.000 1.069 98 R CA -0.293 55.859 56.100 0.087 0.000 1.080 98 R CB 0.822 31.158 30.300 0.061 0.000 1.030 98 R HN 0.504 nan 8.270 nan 0.000 0.491 99 E N 0.000 120.223 120.200 0.038 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.405 56.400 0.008 0.000 0.976 99 E CB 0.000 29.705 29.700 0.008 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440