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 3i1p_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.296 177.584 -0.479 0.000 1.274 1 A CA 0.000 51.674 52.037 -0.605 0.000 0.836 1 A CB 0.000 18.831 19.000 -0.281 0.000 0.831 2 A N 1.173 123.868 122.820 -0.208 0.000 2.425 2 A HA 0.571 4.891 4.320 -0.000 0.000 0.249 2 A C 0.557 178.251 177.584 0.184 0.000 1.084 2 A CA 0.468 52.493 52.037 -0.019 0.000 0.781 2 A CB 0.177 19.174 19.000 -0.005 0.000 1.019 2 A HN 0.533 nan 8.150 nan 0.000 0.490 3 K N 1.429 121.957 120.400 0.214 0.000 3.861 3 K HA 0.386 4.706 4.320 -0.000 0.000 0.225 3 K C -0.074 176.567 176.600 0.068 0.000 1.097 3 K CA -0.619 55.797 56.287 0.215 0.000 1.792 3 K CB -0.214 32.376 32.500 0.149 0.000 2.642 3 K HN 0.671 nan 8.250 nan 0.000 0.702 4 I N 4.182 124.757 120.570 0.009 0.000 3.508 4 I HA -0.254 3.916 4.170 -0.000 0.000 0.330 4 I C 0.960 177.082 176.117 0.007 0.000 1.258 4 I CA 0.216 61.510 61.300 -0.011 0.000 1.416 4 I CB -0.518 37.474 38.000 -0.015 0.000 1.396 4 I HN 0.344 nan 8.210 nan 0.000 0.485 5 R N 6.402 126.906 120.500 0.007 0.000 2.900 5 R HA 0.244 4.584 4.340 -0.000 0.000 0.198 5 R C 1.432 177.737 176.300 0.008 0.000 1.053 5 R CA -0.349 55.758 56.100 0.012 0.000 1.132 5 R CB -0.089 30.218 30.300 0.013 0.000 1.041 5 R HN 0.585 nan 8.270 nan 0.000 0.499 6 R N 0.672 121.177 120.500 0.008 0.000 2.036 6 R HA -0.028 4.312 4.340 -0.000 0.000 0.216 6 R C -0.365 175.940 176.300 0.010 0.000 1.241 6 R CA 0.541 56.645 56.100 0.007 0.000 0.964 6 R CB -0.539 29.765 30.300 0.006 0.000 0.828 6 R HN 0.373 nan 8.270 nan 0.000 0.468 7 D N 1.753 122.160 120.400 0.012 0.000 2.434 7 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 7 D C -0.714 175.599 176.300 0.023 0.000 1.185 7 D CA 1.103 55.113 54.000 0.016 0.000 0.886 7 D CB 0.699 41.508 40.800 0.015 0.000 1.148 7 D HN 0.298 nan 8.370 nan 0.000 0.483 8 D N 2.137 122.554 120.400 0.029 0.000 2.141 8 D HA -0.074 4.566 4.640 -0.000 0.000 0.146 8 D C -1.086 175.245 176.300 0.051 0.000 1.035 8 D CA -0.485 53.541 54.000 0.043 0.000 0.976 8 D CB 0.786 41.605 40.800 0.032 0.000 3.523 8 D HN 0.037 nan 8.370 nan 0.000 0.515 9 E N 1.899 122.145 120.200 0.077 0.000 2.299 9 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 9 E C 0.714 177.384 176.600 0.117 0.000 1.043 9 E CA -0.313 56.137 56.400 0.083 0.000 0.895 9 E CB 1.362 31.128 29.700 0.110 0.000 1.011 9 E HN 0.344 nan 8.360 nan 0.000 0.432 10 V N 0.295 120.244 119.914 0.057 0.000 2.994 10 V HA 0.376 4.496 4.120 -0.000 0.000 0.318 10 V C 1.084 177.170 176.094 -0.013 0.000 1.085 10 V CA -0.844 61.493 62.300 0.061 0.000 0.998 10 V CB 1.766 33.605 31.823 0.027 0.000 1.063 10 V HN 0.726 nan 8.190 nan 0.000 0.447 11 I N 0.709 121.283 120.570 0.006 0.000 2.852 11 I HA 0.175 4.345 4.170 -0.000 0.000 0.264 11 I C 0.280 176.355 176.117 -0.069 0.000 1.179 11 I CA 0.664 61.905 61.300 -0.098 0.000 1.480 11 I CB 0.714 38.722 38.000 0.013 0.000 1.111 11 I HN 0.661 nan 8.210 nan 0.000 0.441 12 V N 2.591 122.489 119.914 -0.027 0.000 3.964 12 V HA -0.225 3.895 4.120 -0.000 0.000 0.444 12 V C -0.826 175.258 176.094 -0.018 0.000 0.680 12 V CA 0.407 62.693 62.300 -0.024 0.000 1.854 12 V CB -1.763 30.038 31.823 -0.036 0.000 2.264 12 V HN 0.386 nan 8.190 nan 0.000 0.491 13 L N 3.342 124.561 121.223 -0.006 0.000 2.371 13 L HA 0.884 5.224 4.340 -0.000 0.000 0.262 13 L C 0.264 177.133 176.870 -0.003 0.000 1.054 13 L CA 1.091 55.930 54.840 -0.002 0.000 0.924 13 L CB 0.918 42.981 42.059 0.007 0.000 1.295 13 L HN 0.634 nan 8.230 nan 0.000 0.441 14 T N -0.200 114.351 114.554 -0.006 0.000 3.606 14 T HA 0.722 5.072 4.350 -0.000 0.000 0.215 14 T C 0.391 175.088 174.700 -0.005 0.000 0.899 14 T CA 0.683 62.780 62.100 -0.005 0.000 1.057 14 T CB 0.066 68.931 68.868 -0.005 0.000 1.109 14 T HN 0.802 nan 8.240 nan 0.000 0.341 15 G N 0.634 109.429 108.800 -0.008 0.000 2.428 15 G HA2 0.508 4.468 3.960 -0.000 0.000 0.305 15 G HA3 0.508 4.468 3.960 -0.000 0.000 0.305 15 G C -0.955 173.939 174.900 -0.010 0.000 1.260 15 G CA 0.522 45.617 45.100 -0.008 0.000 0.853 15 G HN 0.412 nan 8.290 nan 0.000 0.480 16 K N -0.804 119.590 120.400 -0.009 0.000 1.824 16 K HA -0.214 4.106 4.320 -0.000 0.000 0.120 16 K C 0.195 176.787 176.600 -0.014 0.000 1.268 16 K CA 2.131 58.412 56.287 -0.010 0.000 0.420 16 K CB -1.496 30.998 32.500 -0.011 0.000 0.586 16 K HN 0.729 nan 8.250 nan 0.000 0.907 17 D N 1.816 122.207 120.400 -0.017 0.000 2.540 17 D HA 0.071 4.711 4.640 -0.000 0.000 0.237 17 D C 1.186 177.471 176.300 -0.026 0.000 1.181 17 D CA 0.474 54.461 54.000 -0.021 0.000 1.119 17 D CB 0.399 41.185 40.800 -0.023 0.000 1.119 17 D HN 0.317 nan 8.370 nan 0.000 0.498 18 K N 0.989 121.375 120.400 -0.024 0.000 2.017 18 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 18 K C 1.861 178.440 176.600 -0.035 0.000 1.035 18 K CA 0.465 56.737 56.287 -0.025 0.000 0.947 18 K CB -0.049 32.441 32.500 -0.017 0.000 0.749 18 K HN 0.348 nan 8.250 nan 0.000 0.443 19 G N 2.350 111.129 108.800 -0.035 0.000 3.262 19 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.222 19 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.222 19 G C -0.451 174.405 174.900 -0.074 0.000 1.269 19 G CA 0.071 45.143 45.100 -0.046 0.000 1.032 19 G HN 0.361 nan 8.290 nan 0.000 0.502 20 K N -0.541 119.810 120.400 -0.081 0.000 2.318 20 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 20 K C 0.234 176.753 176.600 -0.136 0.000 0.942 20 K CA -1.115 55.108 56.287 -0.106 0.000 0.808 20 K CB 1.697 34.153 32.500 -0.074 0.000 1.189 20 K HN 0.121 nan 8.250 nan 0.000 0.428 21 R N 0.669 121.055 120.500 -0.191 0.000 2.608 21 R HA 0.853 5.193 4.340 -0.000 0.000 0.255 21 R C -0.354 175.879 176.300 -0.112 0.000 1.086 21 R CA -1.091 54.888 56.100 -0.202 0.000 1.125 21 R CB 0.990 31.064 30.300 -0.378 0.000 1.193 21 R HN 0.823 nan 8.270 nan 0.000 0.553 22 G N 0.014 108.770 108.800 -0.074 0.000 2.411 22 G HA2 0.157 4.117 3.960 -0.000 0.000 0.295 22 G HA3 0.157 4.117 3.960 -0.000 0.000 0.295 22 G C -1.320 173.572 174.900 -0.014 0.000 1.542 22 G CA -0.966 44.111 45.100 -0.039 0.000 0.814 22 G HN 0.256 nan 8.290 nan 0.000 0.557 23 K N -0.429 119.967 120.400 -0.006 0.000 2.344 23 K HA 0.259 4.579 4.320 -0.000 0.000 0.260 23 K C 0.141 176.742 176.600 0.001 0.000 0.988 23 K CA -0.146 56.143 56.287 0.003 0.000 0.909 23 K CB 1.343 33.844 32.500 0.002 0.000 0.968 23 K HN 0.254 nan 8.250 nan 0.000 0.505 24 V N 3.403 123.321 119.914 0.006 0.000 2.350 24 V HA 0.045 4.165 4.120 -0.000 0.000 0.276 24 V C 1.198 177.293 176.094 0.002 0.000 1.028 24 V CA -0.216 62.086 62.300 0.003 0.000 0.860 24 V CB 1.275 33.101 31.823 0.006 0.000 0.990 24 V HN 0.692 nan 8.190 nan 0.000 0.453 25 K N 5.280 125.679 120.400 -0.001 0.000 2.116 25 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 25 K C 0.444 177.043 176.600 -0.002 0.000 1.052 25 K CA 1.424 57.710 56.287 -0.002 0.000 0.952 25 K CB 0.174 32.672 32.500 -0.005 0.000 0.729 25 K HN 0.931 nan 8.250 nan 0.000 0.446 26 N N -2.659 116.040 118.700 -0.002 0.000 3.043 26 N HA 0.206 4.946 4.740 -0.000 0.000 0.243 26 N C -1.970 173.539 175.510 -0.001 0.000 1.347 26 N CA -0.917 52.133 53.050 -0.001 0.000 0.896 26 N CB 1.534 40.020 38.487 -0.002 0.000 1.501 26 N HN -0.163 nan 8.380 nan 0.000 0.504 27 V N 0.649 120.563 119.914 -0.001 0.000 2.815 27 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 27 V C -1.033 175.061 176.094 -0.001 0.000 1.064 27 V CA -0.723 61.577 62.300 -0.000 0.000 0.952 27 V CB 1.406 33.230 31.823 0.001 0.000 1.020 27 V HN 0.705 nan 8.190 nan 0.000 0.439 28 L N 3.705 124.928 121.223 -0.002 0.000 2.279 28 L HA 0.591 4.931 4.340 -0.000 0.000 0.262 28 L C 0.625 177.494 176.870 -0.002 0.000 1.019 28 L CA -0.527 54.312 54.840 -0.002 0.000 0.823 28 L CB 2.325 44.383 42.059 -0.002 0.000 1.358 28 L HN 0.711 nan 8.230 nan 0.000 0.432 29 S N -2.606 113.092 115.700 -0.003 0.000 2.568 29 S HA 0.089 4.559 4.470 -0.000 0.000 0.232 29 S C 0.670 175.268 174.600 -0.003 0.000 0.975 29 S CA -0.385 57.813 58.200 -0.004 0.000 0.949 29 S CB 0.187 63.384 63.200 -0.004 0.000 0.829 29 S HN 0.495 nan 8.310 nan 0.000 0.479 30 S N 1.458 117.157 115.700 -0.003 0.000 2.622 30 S HA 0.483 4.953 4.470 -0.000 0.000 0.236 30 S C 1.436 176.035 174.600 -0.002 0.000 0.956 30 S CA 0.093 58.292 58.200 -0.003 0.000 0.971 30 S CB -0.166 63.033 63.200 -0.002 0.000 0.782 30 S HN 0.966 nan 8.310 nan 0.000 0.468 31 G N 1.861 110.660 108.800 -0.002 0.000 2.168 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 31 G C -0.125 174.774 174.900 -0.001 0.000 0.977 31 G CA 0.134 45.233 45.100 -0.001 0.000 0.659 31 G HN 0.374 nan 8.290 nan 0.000 0.533 32 K N 0.479 120.878 120.400 -0.001 0.000 2.244 32 K HA 0.680 5.000 4.320 -0.000 0.000 0.260 32 K C 0.903 177.502 176.600 -0.002 0.000 0.951 32 K CA -0.150 56.136 56.287 -0.002 0.000 0.826 32 K CB 2.329 34.828 32.500 -0.002 0.000 1.108 32 K HN 0.576 nan 8.250 nan 0.000 0.433 33 V N -0.309 119.603 119.914 -0.002 0.000 3.859 33 V HA 0.643 4.763 4.120 -0.000 0.000 0.277 33 V C 0.244 176.336 176.094 -0.004 0.000 1.173 33 V CA -0.704 61.594 62.300 -0.002 0.000 0.872 33 V CB 0.723 32.544 31.823 -0.002 0.000 1.240 33 V HN 0.661 nan 8.190 nan 0.000 0.437 34 I N -0.474 120.094 120.570 -0.004 0.000 2.724 34 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 34 I C -0.613 175.500 176.117 -0.006 0.000 1.388 34 I CA -0.224 61.073 61.300 -0.006 0.000 1.081 34 I CB 1.958 39.955 38.000 -0.005 0.000 1.368 34 I HN 0.533 nan 8.210 nan 0.000 0.429 35 V N 3.808 123.717 119.914 -0.009 0.000 5.548 35 V HA 0.429 4.549 4.120 -0.000 0.000 0.276 35 V C -0.073 176.014 176.094 -0.013 0.000 1.512 35 V CA -0.563 61.730 62.300 -0.011 0.000 0.718 35 V CB 1.408 33.221 31.823 -0.015 0.000 1.393 35 V HN 0.701 nan 8.190 nan 0.000 0.415 36 E N 0.336 120.526 120.200 -0.018 0.000 2.255 36 E HA 0.468 4.818 4.350 -0.000 0.000 0.245 36 E C 0.117 176.703 176.600 -0.023 0.000 0.909 36 E CA 0.296 56.685 56.400 -0.019 0.000 0.747 36 E CB 0.550 30.239 29.700 -0.019 0.000 1.215 36 E HN 1.046 nan 8.360 nan 0.000 0.424 37 G N 4.423 113.211 108.800 -0.021 0.000 2.298 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.287 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.287 37 G C 0.224 175.110 174.900 -0.023 0.000 1.075 37 G CA 0.418 45.505 45.100 -0.022 0.000 0.960 37 G HN 0.578 nan 8.290 nan 0.000 0.502 38 I N -0.876 119.681 120.570 -0.021 0.000 4.139 38 I HA 0.199 4.369 4.170 -0.000 0.000 0.320 38 I C 1.882 177.989 176.117 -0.017 0.000 1.290 38 I CA 0.348 61.635 61.300 -0.021 0.000 1.253 38 I CB 0.103 38.090 38.000 -0.022 0.000 1.122 38 I HN 0.257 nan 8.210 nan 0.000 0.421 39 N N 0.685 119.375 118.700 -0.016 0.000 2.545 39 N HA 0.148 4.888 4.740 -0.000 0.000 0.190 39 N C 0.311 175.811 175.510 -0.016 0.000 1.043 39 N CA 0.105 53.147 53.050 -0.014 0.000 0.879 39 N CB 0.065 38.544 38.487 -0.013 0.000 1.210 39 N HN 0.050 nan 8.380 nan 0.000 0.437 40 L N 1.687 122.899 121.223 -0.018 0.000 3.505 40 L HA -0.115 4.225 4.340 -0.000 0.000 0.392 40 L C 0.651 177.508 176.870 -0.022 0.000 1.042 40 L CA -0.044 54.783 54.840 -0.021 0.000 0.788 40 L CB -1.553 40.493 42.059 -0.022 0.000 1.235 40 L HN -0.025 nan 8.230 nan 0.000 0.694 41 V N 0.005 119.903 119.914 -0.027 0.000 6.625 41 V HA 0.710 4.830 4.120 -0.000 0.000 0.279 41 V C 0.072 176.136 176.094 -0.049 0.000 1.662 41 V CA -0.499 61.784 62.300 -0.029 0.000 0.603 41 V CB 1.147 32.958 31.823 -0.019 0.000 1.529 41 V HN 0.820 nan 8.190 nan 0.000 0.377 42 K N 0.602 120.966 120.400 -0.061 0.000 2.615 42 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 42 K C -1.565 174.940 176.600 -0.158 0.000 0.977 42 K CA -0.464 55.745 56.287 -0.131 0.000 0.833 42 K CB 1.834 34.246 32.500 -0.148 0.000 1.208 42 K HN 0.719 nan 8.250 nan 0.000 0.443 43 K N 3.292 123.581 120.400 -0.184 0.000 2.483 43 K HA 0.249 4.569 4.320 -0.000 0.000 0.256 43 K C -0.839 175.667 176.600 -0.158 0.000 0.961 43 K CA -0.682 55.537 56.287 -0.115 0.000 0.873 43 K CB 0.603 33.076 32.500 -0.045 0.000 1.107 43 K HN 0.629 nan 8.250 nan 0.000 0.432 44 H N 2.001 121.070 119.070 -0.002 0.000 2.930 44 H HA 0.051 4.607 4.556 -0.000 0.000 0.307 44 H C -0.023 175.304 175.328 -0.002 0.000 1.247 44 H CA -0.171 55.876 56.048 -0.002 0.000 1.181 44 H CB 0.020 29.781 29.762 -0.002 0.000 1.390 44 H HN 0.292 nan 8.280 nan 0.000 0.549 45 Q N 1.421 121.258 119.800 0.062 0.000 2.326 45 Q HA -0.039 4.301 4.340 -0.000 0.000 0.314 45 Q C 0.203 176.229 176.000 0.044 0.000 1.091 45 Q CA 0.709 56.538 55.803 0.043 0.000 0.974 45 Q CB 0.777 29.526 28.738 0.017 0.000 1.220 45 Q HN 0.552 nan 8.270 nan 0.000 0.398 46 K N 3.468 123.890 120.400 0.036 0.000 2.154 46 K HA 0.295 4.615 4.320 -0.000 0.000 0.264 46 K C -1.554 175.057 176.600 0.019 0.000 1.008 46 K CA -1.086 55.218 56.287 0.028 0.000 0.937 46 K CB 0.097 32.610 32.500 0.021 0.000 1.002 46 K HN 0.478 nan 8.250 nan 0.000 0.469 47 P HA 0.296 nan 4.420 nan 0.000 0.341 47 P C -1.047 176.258 177.300 0.009 0.000 1.332 47 P CA -0.471 62.636 63.100 0.011 0.000 0.769 47 P CB 0.611 32.318 31.700 0.011 0.000 1.726 48 V N -0.455 119.463 119.914 0.007 0.000 2.851 48 V HA 0.186 4.306 4.120 -0.000 0.000 0.290 48 V C -2.434 173.662 176.094 0.004 0.000 1.330 48 V CA -1.314 60.989 62.300 0.005 0.000 0.944 48 V CB 1.922 33.748 31.823 0.004 0.000 1.090 48 V HN 0.284 nan 8.190 nan 0.000 0.436 49 P HA 0.149 nan 4.420 nan 0.000 0.242 49 P C 0.031 177.332 177.300 0.002 0.000 1.198 49 P CA 0.990 64.091 63.100 0.003 0.000 0.756 49 P CB 0.031 31.732 31.700 0.003 0.000 0.911 50 A N 0.380 123.201 122.820 0.002 0.000 2.511 50 A HA 0.433 4.753 4.320 -0.000 0.000 0.340 50 A C 0.107 177.692 177.584 0.002 0.000 1.396 50 A CA -0.625 51.414 52.037 0.002 0.000 0.887 50 A CB -0.570 18.431 19.000 0.002 0.000 1.145 50 A HN 0.108 nan 8.150 nan 0.000 0.497 51 L N 0.955 122.179 121.223 0.002 0.000 3.573 51 L HA -0.218 4.122 4.340 -0.000 0.000 0.578 51 L C -0.354 176.517 176.870 0.002 0.000 1.299 51 L CA 0.742 55.583 54.840 0.002 0.000 0.914 51 L CB -1.139 40.921 42.059 0.001 0.000 1.563 51 L HN 0.935 nan 8.230 nan 0.000 0.860 52 N N 1.123 119.824 118.700 0.002 0.000 4.296 52 N HA 0.171 4.911 4.740 -0.000 0.000 0.183 52 N C -0.946 174.566 175.510 0.003 0.000 1.159 52 N CA -0.443 52.608 53.050 0.003 0.000 0.980 52 N CB 0.837 39.326 38.487 0.003 0.000 1.621 52 N HN 0.290 nan 8.380 nan 0.000 0.861 53 Q N 3.305 123.107 119.800 0.003 0.000 2.815 53 Q HA 0.334 4.674 4.340 -0.000 0.000 0.329 53 Q C -1.426 174.576 176.000 0.004 0.000 1.037 53 Q CA -1.418 54.387 55.803 0.004 0.000 1.002 53 Q CB 1.291 30.031 28.738 0.003 0.000 1.274 53 Q HN 0.580 nan 8.270 nan 0.000 0.452 54 P HA 0.038 nan 4.420 nan 0.000 0.210 54 P C 0.726 178.030 177.300 0.007 0.000 1.173 54 P CA 0.712 63.815 63.100 0.005 0.000 0.898 54 P CB 0.079 31.782 31.700 0.005 0.000 0.758 55 G N 0.380 109.187 108.800 0.011 0.000 2.341 55 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.292 55 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.292 55 G C 0.476 175.386 174.900 0.017 0.000 1.021 55 G CA 0.181 45.290 45.100 0.016 0.000 0.905 55 G HN 0.823 nan 8.290 nan 0.000 0.508 56 G N 0.045 108.853 108.800 0.014 0.000 3.329 56 G HA2 0.650 4.610 3.960 -0.000 0.000 0.313 56 G HA3 0.650 4.610 3.960 -0.000 0.000 0.313 56 G C 0.294 175.193 174.900 -0.002 0.000 1.611 56 G CA -0.253 44.851 45.100 0.007 0.000 0.991 56 G HN 1.364 nan 8.290 nan 0.000 0.508 57 I N 0.116 120.687 120.570 0.002 0.000 2.993 57 I HA 0.278 4.448 4.170 -0.000 0.000 0.301 57 I C -0.043 176.025 176.117 -0.081 0.000 1.229 57 I CA -0.242 61.032 61.300 -0.044 0.000 1.435 57 I CB 0.529 38.476 38.000 -0.088 0.000 1.328 57 I HN 0.063 nan 8.210 nan 0.000 0.584 58 V N 5.068 124.921 119.914 -0.101 0.000 2.904 58 V HA 0.227 4.347 4.120 -0.000 0.000 0.305 58 V C 0.770 176.798 176.094 -0.110 0.000 1.067 58 V CA -0.298 61.952 62.300 -0.083 0.000 1.044 58 V CB 1.259 33.047 31.823 -0.059 0.000 1.050 58 V HN 0.955 nan 8.190 nan 0.000 0.475 59 E N 1.420 121.575 120.200 -0.075 0.000 3.067 59 E HA 0.164 4.514 4.350 -0.000 0.000 0.188 59 E C -0.448 176.124 176.600 -0.047 0.000 0.964 59 E CA -0.376 55.982 56.400 -0.070 0.000 1.286 59 E CB 0.499 30.162 29.700 -0.061 0.000 1.051 59 E HN 0.532 nan 8.360 nan 0.000 0.465 60 K N 1.164 121.539 120.400 -0.042 0.000 2.209 60 K HA 0.237 4.557 4.320 -0.000 0.000 0.238 60 K C 0.981 177.565 176.600 -0.027 0.000 1.028 60 K CA -0.456 55.813 56.287 -0.030 0.000 0.935 60 K CB 0.423 32.908 32.500 -0.025 0.000 1.162 60 K HN 0.141 nan 8.250 nan 0.000 0.485 61 E N -0.016 120.171 120.200 -0.021 0.000 2.766 61 E HA 0.427 4.777 4.350 -0.000 0.000 0.261 61 E C -0.140 176.450 176.600 -0.016 0.000 1.427 61 E CA -0.592 55.797 56.400 -0.018 0.000 1.085 61 E CB 0.332 30.022 29.700 -0.016 0.000 1.074 61 E HN 0.487 nan 8.360 nan 0.000 0.651 62 A N -0.642 122.170 122.820 -0.014 0.000 3.865 62 A HA 0.694 5.014 4.320 -0.000 0.000 0.284 62 A C -1.462 176.117 177.584 -0.009 0.000 1.105 62 A CA -0.168 51.862 52.037 -0.011 0.000 0.605 62 A CB 0.479 19.473 19.000 -0.011 0.000 1.594 62 A HN 0.789 nan 8.150 nan 0.000 0.741 63 A N -0.450 122.365 122.820 -0.008 0.000 2.355 63 A HA 0.782 5.102 4.320 -0.000 0.000 0.324 63 A C -0.835 176.745 177.584 -0.006 0.000 1.117 63 A CA -0.185 51.848 52.037 -0.006 0.000 0.785 63 A CB 0.915 19.912 19.000 -0.005 0.000 1.254 63 A HN 1.652 nan 8.150 nan 0.000 0.453 64 I N 1.852 122.418 120.570 -0.006 0.000 2.787 64 I HA 0.188 4.358 4.170 -0.000 0.000 0.275 64 I C -0.963 175.151 176.117 -0.005 0.000 1.371 64 I CA -0.001 61.295 61.300 -0.006 0.000 0.949 64 I CB 0.221 38.216 38.000 -0.008 0.000 1.407 64 I HN 0.811 nan 8.210 nan 0.000 0.557 65 Q N 2.484 122.282 119.800 -0.003 0.000 3.220 65 Q HA -0.165 4.175 4.340 -0.000 0.000 0.026 65 Q C 0.258 176.257 176.000 -0.002 0.000 1.702 65 Q CA 1.060 56.861 55.803 -0.002 0.000 0.246 65 Q CB -0.142 28.595 28.738 -0.002 0.000 0.584 65 Q HN 0.603 nan 8.270 nan 0.000 0.322 66 V N 1.961 121.875 119.914 -0.001 0.000 3.235 66 V HA -0.133 3.987 4.120 -0.000 0.000 0.259 66 V C 2.154 178.248 176.094 0.000 0.000 1.133 66 V CA 2.143 64.443 62.300 -0.000 0.000 1.128 66 V CB 0.507 32.332 31.823 0.002 0.000 0.757 66 V HN 0.854 nan 8.190 nan 0.000 0.469 67 S N 1.770 117.470 115.700 0.001 0.000 2.354 67 S HA -0.227 4.243 4.470 -0.000 0.000 0.219 67 S C 1.340 175.940 174.600 0.001 0.000 1.035 67 S CA 2.299 60.500 58.200 0.002 0.000 1.037 67 S CB -0.625 62.577 63.200 0.002 0.000 0.956 67 S HN 0.713 nan 8.310 nan 0.000 0.428 68 N N 0.473 119.172 118.700 -0.000 0.000 2.484 68 N HA 0.307 5.047 4.740 -0.000 0.000 0.245 68 N C -1.449 174.060 175.510 -0.002 0.000 1.184 68 N CA -0.036 53.014 53.050 -0.001 0.000 0.884 68 N CB 0.764 39.251 38.487 -0.001 0.000 1.182 68 N HN 0.139 nan 8.380 nan 0.000 0.493 69 V N 0.443 120.355 119.914 -0.003 0.000 2.577 69 V HA 0.765 4.885 4.120 -0.000 0.000 0.303 69 V C -0.525 175.566 176.094 -0.005 0.000 1.042 69 V CA -0.997 61.301 62.300 -0.003 0.000 0.872 69 V CB 1.610 33.431 31.823 -0.004 0.000 0.998 69 V HN 0.183 nan 8.190 nan 0.000 0.423 70 A N 5.767 128.588 122.820 0.002 0.000 2.355 70 A HA 0.899 5.219 4.320 -0.000 0.000 0.324 70 A C -0.392 177.203 177.584 0.018 0.000 1.117 70 A CA -0.751 51.285 52.037 -0.003 0.000 0.785 70 A CB 1.188 20.192 19.000 0.007 0.000 1.254 70 A HN 0.947 nan 8.150 nan 0.000 0.453 71 I N -0.378 120.183 120.570 -0.016 0.000 2.441 71 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 71 I C -0.260 175.926 176.117 0.114 0.000 1.049 71 I CA -0.262 61.048 61.300 0.018 0.000 1.381 71 I CB 0.521 38.475 38.000 -0.077 0.000 1.409 71 I HN 0.615 nan 8.210 nan 0.000 0.523 72 F N 6.157 126.111 119.950 0.007 0.000 2.418 72 F HA 0.124 4.651 4.527 -0.000 0.000 0.341 72 F C 1.132 177.000 175.800 0.114 0.000 1.120 72 F CA -0.019 58.008 58.000 0.046 0.000 1.232 72 F CB 0.836 39.856 39.000 0.034 0.000 1.175 72 F HN 0.805 nan 8.300 nan 0.000 0.569 73 N N 2.956 121.422 118.700 -0.389 0.000 2.211 73 N HA 0.217 4.957 4.740 -0.000 0.000 0.216 73 N C 0.645 175.945 175.510 -0.350 0.000 1.240 73 N CA 0.474 53.451 53.050 -0.122 0.000 0.895 73 N CB 0.699 39.345 38.487 0.264 0.000 1.102 73 N HN 0.770 nan 8.380 nan 0.000 0.498 74 A N 0.360 122.722 122.820 -0.762 0.000 2.617 74 A HA -0.341 3.979 4.320 -0.000 0.000 0.236 74 A C 2.109 179.540 177.584 -0.256 0.000 0.514 74 A CA 2.336 54.090 52.037 -0.472 0.000 1.126 74 A CB -2.385 16.486 19.000 -0.215 0.000 1.393 74 A HN 1.134 nan 8.150 nan 0.000 0.693 75 A N -1.289 121.401 122.820 -0.217 0.000 2.076 75 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 75 A C 2.144 179.653 177.584 -0.125 0.000 1.160 75 A CA 2.921 54.861 52.037 -0.160 0.000 0.653 75 A CB -0.826 18.057 19.000 -0.194 0.000 0.801 75 A HN 1.980 nan 8.150 nan 0.000 0.455 76 T N -6.473 107.998 114.554 -0.138 0.000 2.975 76 T HA 0.425 4.775 4.350 -0.000 0.000 0.261 76 T C 1.305 175.956 174.700 -0.080 0.000 0.984 76 T CA 1.054 63.105 62.100 -0.082 0.000 0.911 76 T CB 0.155 68.999 68.868 -0.040 0.000 1.127 76 T HN 1.711 nan 8.240 nan 0.000 0.514 77 G N 1.749 110.436 108.800 -0.188 0.000 2.198 77 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 77 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 77 G C -0.082 174.867 174.900 0.081 0.000 1.025 77 G CA 0.801 45.833 45.100 -0.114 0.000 0.769 77 G HN 0.749 nan 8.290 nan 0.000 0.507 78 K N -1.220 119.171 120.400 -0.015 0.000 2.054 78 K HA 0.889 5.209 4.320 -0.000 0.000 0.248 78 K C -0.232 176.461 176.600 0.155 0.000 1.019 78 K CA -0.419 55.951 56.287 0.139 0.000 0.855 78 K CB 1.265 33.810 32.500 0.074 0.000 1.473 78 K HN 0.777 nan 8.250 nan 0.000 0.483 79 A N 1.119 124.016 122.820 0.128 0.000 2.401 79 A HA 0.735 5.055 4.320 -0.000 0.000 0.310 79 A C -1.577 176.036 177.584 0.047 0.000 1.075 79 A CA -0.350 51.748 52.037 0.102 0.000 0.746 79 A CB 1.013 20.076 19.000 0.106 0.000 1.277 79 A HN 0.775 nan 8.150 nan 0.000 0.425 80 D N 0.032 120.436 120.400 0.006 0.000 3.182 80 D HA 0.428 5.068 4.640 -0.000 0.000 0.352 80 D C -0.202 176.054 176.300 -0.075 0.000 1.421 80 D CA -0.604 53.388 54.000 -0.013 0.000 0.912 80 D CB 0.032 40.845 40.800 0.022 0.000 1.461 80 D HN 0.357 nan 8.370 nan 0.000 0.548 81 R N -0.726 119.730 120.500 -0.072 0.000 2.417 81 R HA 0.836 5.176 4.340 -0.000 0.000 0.189 81 R C 0.901 177.075 176.300 -0.210 0.000 1.249 81 R CA 0.299 56.335 56.100 -0.106 0.000 1.171 81 R CB -0.569 29.706 30.300 -0.042 0.000 2.071 81 R HN 0.476 nan 8.270 nan 0.000 0.537 82 V N -5.619 114.184 119.914 -0.185 0.000 6.049 82 V HA 0.797 4.917 4.120 -0.000 0.000 0.066 82 V C 0.020 175.979 176.094 -0.225 0.000 0.830 82 V CA -0.219 61.903 62.300 -0.297 0.000 1.223 82 V CB -0.259 31.271 31.823 -0.488 0.000 2.267 82 V HN 1.026 nan 8.190 nan 0.000 0.464 83 G N 0.286 108.762 108.800 -0.541 0.000 2.885 83 G HA2 0.234 4.194 3.960 -0.000 0.000 0.685 83 G HA3 0.234 4.194 3.960 -0.000 0.000 0.685 83 G C -1.377 172.943 174.900 -0.966 0.000 1.216 83 G CA -0.434 44.389 45.100 -0.462 0.000 0.790 83 G HN 1.054 nan 8.290 nan 0.000 0.631 84 F N 2.932 122.699 119.950 -0.305 0.000 2.388 84 F HA 0.892 5.419 4.527 -0.000 0.000 0.358 84 F C 0.738 176.405 175.800 -0.222 0.000 1.122 84 F CA -0.786 57.036 58.000 -0.296 0.000 1.056 84 F CB 2.020 40.942 39.000 -0.130 0.000 1.155 84 F HN 0.493 nan 8.300 nan 0.000 0.461 85 R N 4.109 124.520 120.500 -0.149 0.000 2.808 85 R HA 0.321 4.661 4.340 -0.000 0.000 0.254 85 R C -1.837 174.607 176.300 0.239 0.000 1.145 85 R CA -0.888 55.284 56.100 0.120 0.000 1.066 85 R CB 0.999 31.495 30.300 0.327 0.000 1.268 85 R HN 0.732 nan 8.270 nan 0.000 0.447 86 F N 2.004 121.995 119.950 0.068 0.000 2.669 86 F HA 0.403 4.930 4.527 -0.000 0.000 0.172 86 F C 0.127 175.970 175.800 0.071 0.000 1.502 86 F CA 0.068 58.110 58.000 0.071 0.000 1.099 86 F CB 0.947 39.973 39.000 0.042 0.000 1.945 86 F HN 0.517 nan 8.300 nan 0.000 0.181 87 E N -0.393 119.427 120.200 -0.633 0.000 2.422 87 E HA 0.195 4.545 4.350 -0.000 0.000 0.146 87 E C -0.738 175.563 176.600 -0.498 0.000 0.861 87 E CA 0.241 56.310 56.400 -0.552 0.000 1.354 87 E CB -0.013 29.349 29.700 -0.564 0.000 1.294 87 E HN 0.491 nan 8.360 nan 0.000 0.586 88 D N -0.862 119.299 120.400 -0.399 0.000 2.677 88 D HA 0.194 4.834 4.640 -0.000 0.000 0.067 88 D C 1.461 177.871 176.300 0.184 0.000 1.494 88 D CA 1.049 54.997 54.000 -0.087 0.000 1.022 88 D CB -0.500 40.225 40.800 -0.124 0.000 2.897 88 D HN 0.079 nan 8.370 nan 0.000 0.229 89 G N 1.209 110.217 108.800 0.346 0.000 2.877 89 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.211 89 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.211 89 G C 0.609 175.649 174.900 0.234 0.000 1.367 89 G CA 1.176 46.436 45.100 0.266 0.000 0.807 89 G HN 0.379 nan 8.290 nan 0.000 0.666 90 K N -0.624 119.900 120.400 0.206 0.000 2.362 90 K HA 0.383 4.703 4.320 -0.000 0.000 0.245 90 K C 1.324 178.041 176.600 0.194 0.000 1.040 90 K CA -0.410 55.932 56.287 0.092 0.000 0.961 90 K CB 0.897 33.354 32.500 -0.071 0.000 1.252 90 K HN 0.069 nan 8.250 nan 0.000 0.503 91 K N 0.328 120.801 120.400 0.121 0.000 2.335 91 K HA 0.046 4.365 4.320 -0.000 0.000 0.195 91 K C 0.117 176.775 176.600 0.096 0.000 1.058 91 K CA 0.449 56.836 56.287 0.165 0.000 0.988 91 K CB 0.062 32.649 32.500 0.146 0.000 0.880 91 K HN 0.551 nan 8.250 nan 0.000 0.513 92 V N 0.214 120.134 119.914 0.010 0.000 3.864 92 V HA -0.330 3.790 4.120 -0.000 0.000 0.549 92 V C -1.191 174.747 176.094 -0.261 0.000 0.690 92 V CA 0.303 62.529 62.300 -0.123 0.000 2.117 92 V CB -0.394 31.273 31.823 -0.261 0.000 2.501 92 V HN 0.403 nan 8.190 nan 0.000 0.523 93 R N 1.507 121.814 120.500 -0.321 0.000 2.574 93 R HA 0.750 5.090 4.340 -0.000 0.000 0.288 93 R C -0.622 175.563 176.300 -0.191 0.000 1.004 93 R CA 0.045 55.837 56.100 -0.514 0.000 0.895 93 R CB 1.777 31.772 30.300 -0.509 0.000 1.191 93 R HN 0.900 nan 8.270 nan 0.000 0.444 94 F N 0.754 120.719 119.950 0.026 0.000 2.371 94 F HA 0.453 4.980 4.527 -0.000 0.000 0.343 94 F C -0.673 175.256 175.800 0.214 0.000 1.150 94 F CA -1.419 56.667 58.000 0.145 0.000 1.220 94 F CB 0.281 39.320 39.000 0.065 0.000 1.475 94 F HN 0.315 nan 8.300 nan 0.000 0.521 95 F N 1.432 121.448 119.950 0.110 0.000 2.025 95 F HA -0.239 4.288 4.527 -0.000 0.000 0.147 95 F C 1.125 176.971 175.800 0.077 0.000 1.043 95 F CA -0.023 58.007 58.000 0.051 0.000 0.647 95 F CB -0.999 38.005 39.000 0.005 0.000 0.548 95 F HN 0.517 nan 8.300 nan 0.000 0.726 96 K N 1.523 122.049 120.400 0.210 0.000 1.938 96 K HA -0.108 4.212 4.320 -0.000 0.000 0.213 96 K C 1.026 177.672 176.600 0.077 0.000 1.110 96 K CA 0.896 57.266 56.287 0.139 0.000 1.453 96 K CB -0.552 32.000 32.500 0.086 0.000 0.862 96 K HN 0.854 nan 8.250 nan 0.000 0.328 97 S N -1.440 114.293 115.700 0.055 0.000 6.547 97 S HA -0.163 4.307 4.470 -0.000 0.000 0.076 97 S C 0.412 175.007 174.600 -0.009 0.000 1.283 97 S CA -0.028 58.181 58.200 0.016 0.000 1.275 97 S CB -0.501 62.722 63.200 0.038 0.000 1.550 97 S HN 0.524 nan 8.310 nan 0.000 0.510 98 N N 1.264 119.976 118.700 0.021 0.000 3.014 98 N HA 0.798 5.538 4.740 -0.000 0.000 0.307 98 N C -0.870 174.635 175.510 -0.009 0.000 1.362 98 N CA -0.080 52.956 53.050 -0.023 0.000 0.714 98 N CB 0.484 38.938 38.487 -0.055 0.000 1.349 98 N HN 0.382 nan 8.380 nan 0.000 0.452 99 S N -1.753 113.909 115.700 -0.064 0.000 2.546 99 S HA 0.213 4.683 4.470 -0.000 0.000 0.303 99 S C -1.487 172.997 174.600 -0.193 0.000 1.067 99 S CA -0.597 57.577 58.200 -0.043 0.000 0.944 99 S CB 0.807 64.033 63.200 0.043 0.000 1.155 99 S HN 0.622 nan 8.310 nan 0.000 0.449 100 E N 0.392 120.373 120.200 -0.366 0.000 2.715 100 E HA 0.107 4.457 4.350 -0.000 0.000 0.224 100 E C -0.610 175.851 176.600 -0.231 0.000 0.962 100 E CA -0.344 55.821 56.400 -0.391 0.000 1.145 100 E CB 0.723 30.009 29.700 -0.689 0.000 1.083 100 E HN 0.578 nan 8.360 nan 0.000 0.506 101 T N 2.219 116.714 114.554 -0.097 0.000 2.437 101 T HA -0.024 4.326 4.350 -0.000 0.000 0.212 101 T C -0.152 174.520 174.700 -0.046 0.000 1.046 101 T CA 0.936 63.034 62.100 -0.002 0.000 1.191 101 T CB -0.148 68.707 68.868 -0.022 0.000 1.010 101 T HN 0.132 nan 8.240 nan 0.000 0.462 102 I N 0.000 120.565 120.570 -0.008 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 102 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494