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 1us6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELEDANVTK KVELRPLIGL TRGLPPTDLE TITIDAIRTH RRLVEKADEL DATA SEQUENCE FQALPETYKT GQACGGPQHI RYIEASIEMH AQMSALNTLY SILGFIPKVV 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 E N 1.950 122.186 120.200 0.060 0.000 2.534 2 E HA 0.337 4.687 4.350 -0.000 0.000 0.264 2 E C -0.754 175.896 176.600 0.083 0.000 0.981 2 E CA 0.035 56.459 56.400 0.039 0.000 0.948 2 E CB 0.192 29.913 29.700 0.036 0.000 0.934 2 E HN 0.608 nan 8.360 nan 0.000 0.459 3 L N 1.368 122.610 121.223 0.031 0.000 2.334 3 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 3 L C 0.746 177.652 176.870 0.061 0.000 1.020 3 L CA -0.367 54.519 54.840 0.077 0.000 0.812 3 L CB 1.673 43.694 42.059 -0.063 0.000 1.264 3 L HN 0.617 nan 8.230 nan 0.000 0.439 4 E N 1.176 121.423 120.200 0.079 0.000 2.207 4 E HA 0.093 4.443 4.350 -0.000 0.000 0.197 4 E C -0.728 175.879 176.600 0.012 0.000 0.914 4 E CA 0.296 56.713 56.400 0.029 0.000 0.914 4 E CB 0.449 30.155 29.700 0.009 0.000 0.893 4 E HN 0.627 nan 8.360 nan 0.000 0.479 5 D N 0.202 120.610 120.400 0.014 0.000 2.686 5 D HA 0.451 5.090 4.640 -0.000 0.000 0.249 5 D C -1.068 175.253 176.300 0.034 0.000 1.260 5 D CA -0.402 53.597 54.000 -0.003 0.000 0.910 5 D CB 1.532 42.303 40.800 -0.049 0.000 1.323 5 D HN 0.257 nan 8.370 nan 0.000 0.561 6 A N 3.283 126.118 122.820 0.025 0.000 2.259 6 A HA 0.510 4.830 4.320 -0.000 0.000 0.278 6 A C 0.295 177.898 177.584 0.031 0.000 1.107 6 A CA -0.372 51.690 52.037 0.040 0.000 0.828 6 A CB 0.166 19.162 19.000 -0.006 0.000 1.111 6 A HN 0.729 nan 8.150 nan 0.000 0.498 7 N N -1.198 117.527 118.700 0.041 0.000 2.536 7 N HA -0.129 4.610 4.740 -0.000 0.000 0.299 7 N C -0.846 174.674 175.510 0.016 0.000 1.309 7 N CA 0.742 53.808 53.050 0.028 0.000 0.696 7 N CB -0.768 37.727 38.487 0.014 0.000 0.965 7 N HN 0.450 nan 8.380 nan 0.000 0.530 8 V N 1.678 121.603 119.914 0.019 0.000 2.532 8 V HA 0.308 4.428 4.120 -0.000 0.000 0.295 8 V C 1.195 177.299 176.094 0.016 0.000 1.041 8 V CA -0.654 61.649 62.300 0.004 0.000 0.926 8 V CB 1.888 33.707 31.823 -0.007 0.000 0.992 8 V HN 0.636 nan 8.190 nan 0.000 0.457 9 T N 1.688 116.250 114.554 0.014 0.000 4.280 9 T HA 0.180 4.530 4.350 -0.000 0.000 0.245 9 T C 0.217 174.932 174.700 0.026 0.000 1.100 9 T CA -0.472 61.639 62.100 0.018 0.000 1.137 9 T CB -0.980 67.897 68.868 0.014 0.000 1.296 9 T HN 0.573 nan 8.240 nan 0.000 0.998 10 K N 1.891 122.308 120.400 0.029 0.000 2.527 10 K HA 0.119 4.439 4.320 -0.000 0.000 0.278 10 K C 0.182 176.796 176.600 0.024 0.000 0.981 10 K CA 0.135 56.443 56.287 0.034 0.000 1.009 10 K CB 0.283 32.802 32.500 0.032 0.000 0.895 10 K HN 0.421 nan 8.250 nan 0.000 0.493 11 K N 2.194 122.608 120.400 0.023 0.000 2.731 11 K HA 0.109 4.429 4.320 -0.000 0.000 0.257 11 K C -1.448 175.152 176.600 -0.000 0.000 1.032 11 K CA -0.312 55.980 56.287 0.010 0.000 0.983 11 K CB 1.133 33.639 32.500 0.009 0.000 1.248 11 K HN 0.262 nan 8.250 nan 0.000 0.484 12 V N 5.419 125.331 119.914 -0.003 0.000 2.425 12 V HA 0.049 4.169 4.120 -0.000 0.000 0.276 12 V C 0.778 176.862 176.094 -0.017 0.000 1.017 12 V CA 0.613 62.906 62.300 -0.013 0.000 1.062 12 V CB 0.791 32.608 31.823 -0.010 0.000 0.997 12 V HN 0.837 nan 8.190 nan 0.000 0.476 13 E N 4.072 124.257 120.200 -0.025 0.000 2.364 13 E HA 0.224 4.574 4.350 -0.000 0.000 0.196 13 E C 0.110 176.695 176.600 -0.026 0.000 0.990 13 E CA 0.196 56.581 56.400 -0.025 0.000 0.886 13 E CB 0.461 30.144 29.700 -0.029 0.000 0.866 13 E HN 0.550 nan 8.360 nan 0.000 0.493 14 L N 1.713 122.917 121.223 -0.031 0.000 2.387 14 L HA 0.352 4.692 4.340 -0.000 0.000 0.259 14 L C 1.109 177.963 176.870 -0.026 0.000 1.050 14 L CA -0.329 54.493 54.840 -0.030 0.000 0.922 14 L CB 0.977 43.014 42.059 -0.037 0.000 1.280 14 L HN -0.014 nan 8.230 nan 0.000 0.449 15 R N 2.775 123.264 120.500 -0.020 0.000 2.119 15 R HA -0.170 4.169 4.340 -0.000 0.000 0.246 15 R C -0.739 175.552 176.300 -0.016 0.000 1.146 15 R CA 2.036 58.127 56.100 -0.016 0.000 0.962 15 R CB -0.515 29.778 30.300 -0.013 0.000 0.863 15 R HN 0.406 nan 8.270 nan 0.000 0.442 16 P HA -0.097 nan 4.420 nan 0.000 0.225 16 P C 0.572 177.862 177.300 -0.018 0.000 1.148 16 P CA 0.790 63.880 63.100 -0.016 0.000 0.779 16 P CB 0.087 31.777 31.700 -0.016 0.000 0.780 17 L N -1.411 119.798 121.223 -0.023 0.000 2.291 17 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 17 L C 2.162 179.020 176.870 -0.021 0.000 1.120 17 L CA 1.257 56.081 54.840 -0.027 0.000 0.799 17 L CB -0.917 41.119 42.059 -0.038 0.000 0.925 17 L HN -0.008 nan 8.230 nan 0.000 0.446 18 I N -0.926 119.633 120.570 -0.017 0.000 2.142 18 I HA -0.225 3.944 4.170 -0.000 0.000 0.240 18 I C 2.491 178.603 176.117 -0.008 0.000 1.078 18 I CA 1.550 62.844 61.300 -0.011 0.000 1.343 18 I CB -1.014 36.981 38.000 -0.008 0.000 1.046 18 I HN 0.344 nan 8.210 nan 0.000 0.405 19 G N 1.015 109.810 108.800 -0.008 0.000 2.418 19 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 19 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 19 G C 1.759 176.655 174.900 -0.007 0.000 1.158 19 G CA 0.382 45.478 45.100 -0.006 0.000 0.771 19 G HN 0.250 nan 8.290 nan 0.000 0.545 20 L N 0.973 122.190 121.223 -0.010 0.000 2.079 20 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 20 L C 2.992 179.856 176.870 -0.010 0.000 1.081 20 L CA 1.783 56.617 54.840 -0.011 0.000 0.752 20 L CB -0.373 41.677 42.059 -0.015 0.000 0.896 20 L HN 0.474 nan 8.230 nan 0.000 0.433 21 T N -4.192 110.356 114.554 -0.010 0.000 3.069 21 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 21 T C 0.889 175.587 174.700 -0.002 0.000 1.053 21 T CA -0.474 61.621 62.100 -0.008 0.000 0.964 21 T CB -0.008 68.852 68.868 -0.012 0.000 1.005 21 T HN -0.015 nan 8.240 nan 0.000 0.532 22 R N 1.205 121.704 120.500 -0.002 0.000 2.484 22 R HA 0.440 4.780 4.340 -0.000 0.000 0.293 22 R C 1.508 177.810 176.300 0.003 0.000 1.023 22 R CA 1.516 57.617 56.100 0.002 0.000 1.037 22 R CB -0.475 29.826 30.300 0.001 0.000 0.951 22 R HN 0.422 nan 8.270 nan 0.000 0.418 23 G N 3.177 111.981 108.800 0.006 0.000 2.213 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 23 G C 0.065 174.969 174.900 0.008 0.000 0.991 23 G CA -0.024 45.080 45.100 0.007 0.000 0.629 23 G HN 0.507 nan 8.290 nan 0.000 0.517 24 L N 2.057 123.285 121.223 0.007 0.000 2.461 24 L HA 0.315 4.654 4.340 -0.000 0.000 0.272 24 L C -1.417 175.461 176.870 0.013 0.000 1.197 24 L CA -1.571 53.274 54.840 0.008 0.000 0.836 24 L CB 0.311 42.374 42.059 0.007 0.000 1.105 24 L HN -0.028 nan 8.230 nan 0.000 0.477 25 P HA 0.038 nan 4.420 nan 0.000 0.266 25 P C -2.079 175.235 177.300 0.024 0.000 1.195 25 P CA -0.947 62.164 63.100 0.018 0.000 0.768 25 P CB 0.143 31.852 31.700 0.015 0.000 0.838 26 P HA -0.195 nan 4.420 nan 0.000 0.215 26 P C 1.211 178.540 177.300 0.049 0.000 1.157 26 P CA 1.932 65.061 63.100 0.047 0.000 0.874 26 P CB -0.466 31.267 31.700 0.055 0.000 0.790 27 T N -0.976 113.602 114.554 0.041 0.000 2.849 27 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 27 T C 1.224 175.942 174.700 0.031 0.000 1.066 27 T CA 1.585 63.709 62.100 0.040 0.000 1.130 27 T CB -0.851 68.036 68.868 0.031 0.000 0.864 27 T HN 0.156 nan 8.240 nan 0.000 0.481 28 D N 0.554 120.968 120.400 0.023 0.000 2.194 28 D HA 0.060 4.700 4.640 -0.000 0.000 0.204 28 D C 1.947 178.254 176.300 0.011 0.000 0.964 28 D CA 0.247 54.256 54.000 0.015 0.000 0.846 28 D CB -0.314 40.492 40.800 0.010 0.000 0.962 28 D HN 0.213 nan 8.370 nan 0.000 0.490 29 L N 1.324 122.555 121.223 0.014 0.000 2.056 29 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 29 L C 1.863 178.732 176.870 -0.001 0.000 1.078 29 L CA 1.687 56.529 54.840 0.003 0.000 0.749 29 L CB -0.309 41.755 42.059 0.007 0.000 0.901 29 L HN -0.074 nan 8.230 nan 0.000 0.433 30 E N -1.038 119.174 120.200 0.020 0.000 2.077 30 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 30 E C 1.955 178.566 176.600 0.019 0.000 0.989 30 E CA 1.829 58.246 56.400 0.028 0.000 0.800 30 E CB -0.218 29.526 29.700 0.074 0.000 0.746 30 E HN 0.544 nan 8.360 nan 0.000 0.452 31 T N 1.520 116.086 114.554 0.019 0.000 2.708 31 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 31 T C 2.009 176.712 174.700 0.005 0.000 1.037 31 T CA 0.918 63.026 62.100 0.015 0.000 1.146 31 T CB -0.210 68.667 68.868 0.014 0.000 0.865 31 T HN 0.110 nan 8.240 nan 0.000 0.435 32 I N 1.075 121.643 120.570 -0.004 0.000 2.208 32 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 32 I C 2.650 178.752 176.117 -0.025 0.000 1.097 32 I CA 1.208 62.499 61.300 -0.015 0.000 1.363 32 I CB -0.559 37.428 38.000 -0.022 0.000 1.051 32 I HN 0.278 nan 8.210 nan 0.000 0.413 33 T N 0.883 115.420 114.554 -0.028 0.000 2.812 33 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 33 T C 1.915 176.612 174.700 -0.005 0.000 1.042 33 T CA 1.126 63.203 62.100 -0.039 0.000 1.140 33 T CB -0.204 68.637 68.868 -0.045 0.000 0.870 33 T HN 0.213 nan 8.240 nan 0.000 0.445 34 I N 1.555 122.133 120.570 0.013 0.000 2.208 34 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 34 I C 2.230 178.362 176.117 0.024 0.000 1.097 34 I CA 1.229 62.547 61.300 0.031 0.000 1.363 34 I CB -0.390 37.631 38.000 0.035 0.000 1.051 34 I HN 0.122 nan 8.210 nan 0.000 0.413 35 D N 1.034 121.440 120.400 0.011 0.000 2.144 35 D HA -0.144 4.495 4.640 -0.000 0.000 0.199 35 D C 2.260 178.563 176.300 0.006 0.000 0.984 35 D CA 1.501 55.506 54.000 0.008 0.000 0.834 35 D CB -0.226 40.575 40.800 0.002 0.000 0.955 35 D HN 0.363 nan 8.370 nan 0.000 0.465 36 A N 0.403 123.217 122.820 -0.009 0.000 1.972 36 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 36 A C 2.320 179.913 177.584 0.015 0.000 1.169 36 A CA 0.771 52.794 52.037 -0.023 0.000 0.635 36 A CB -0.609 18.345 19.000 -0.077 0.000 0.810 36 A HN 0.199 nan 8.150 nan 0.000 0.446 37 I N -0.936 119.655 120.570 0.036 0.000 2.252 37 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 37 I C 2.743 178.921 176.117 0.101 0.000 1.102 37 I CA 1.210 62.569 61.300 0.098 0.000 1.385 37 I CB -0.259 37.810 38.000 0.115 0.000 1.064 37 I HN 0.283 nan 8.210 nan 0.000 0.414 38 R N -0.063 120.472 120.500 0.057 0.000 2.096 38 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 38 R C 2.252 178.567 176.300 0.025 0.000 1.127 38 R CA 1.870 57.992 56.100 0.036 0.000 0.968 38 R CB -0.673 29.641 30.300 0.023 0.000 0.861 38 R HN 0.330 nan 8.270 nan 0.000 0.440 39 T N -0.085 114.488 114.554 0.031 0.000 2.746 39 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 39 T C 1.557 176.282 174.700 0.041 0.000 1.039 39 T CA 1.723 63.836 62.100 0.021 0.000 1.142 39 T CB -0.386 68.491 68.868 0.015 0.000 0.866 39 T HN 0.422 nan 8.240 nan 0.000 0.444 40 H N 1.700 120.750 119.070 -0.033 0.000 2.289 40 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 40 H C 2.393 177.706 175.328 -0.025 0.000 1.091 40 H CA 1.773 57.800 56.048 -0.036 0.000 1.274 40 H CB -0.107 29.633 29.762 -0.036 0.000 1.364 40 H HN 0.202 nan 8.280 nan 0.000 0.490 41 R N -0.574 119.825 120.500 -0.168 0.000 2.096 41 R HA -0.118 4.221 4.340 -0.000 0.000 0.235 41 R C 2.544 178.743 176.300 -0.168 0.000 1.127 41 R CA 1.462 57.427 56.100 -0.225 0.000 0.968 41 R CB -0.147 30.108 30.300 -0.074 0.000 0.861 41 R HN 0.245 nan 8.270 nan 0.000 0.440 42 R N 1.159 121.601 120.500 -0.097 0.000 2.092 42 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 42 R C 1.962 178.216 176.300 -0.076 0.000 1.119 42 R CA 1.228 57.289 56.100 -0.065 0.000 0.970 42 R CB -0.401 29.878 30.300 -0.035 0.000 0.864 42 R HN 0.159 nan 8.270 nan 0.000 0.440 43 L N -0.402 120.766 121.223 -0.091 0.000 2.083 43 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 43 L C 2.266 179.065 176.870 -0.119 0.000 1.083 43 L CA 0.921 55.710 54.840 -0.086 0.000 0.752 43 L CB -0.463 41.559 42.059 -0.062 0.000 0.899 43 L HN 0.046 nan 8.230 nan 0.000 0.433 44 V N 0.103 119.896 119.914 -0.203 0.000 2.295 44 V HA -0.303 3.816 4.120 -0.000 0.000 0.246 44 V C 2.535 178.569 176.094 -0.099 0.000 1.049 44 V CA 2.128 64.312 62.300 -0.193 0.000 1.024 44 V CB -0.491 31.145 31.823 -0.313 0.000 0.648 44 V HN 0.551 nan 8.190 nan 0.000 0.447 45 E N 0.511 120.657 120.200 -0.090 0.000 2.077 45 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 45 E C 2.294 178.890 176.600 -0.007 0.000 0.989 45 E CA 1.833 58.209 56.400 -0.040 0.000 0.800 45 E CB -0.147 29.530 29.700 -0.039 0.000 0.746 45 E HN 0.591 nan 8.360 nan 0.000 0.452 46 K N 0.144 120.537 120.400 -0.012 0.000 2.026 46 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 46 K C 2.119 178.755 176.600 0.060 0.000 1.048 46 K CA 1.289 57.586 56.287 0.016 0.000 0.929 46 K CB -0.258 32.242 32.500 0.001 0.000 0.713 46 K HN 0.178 nan 8.250 nan 0.000 0.439 47 A N 1.514 124.363 122.820 0.049 0.000 1.883 47 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 47 A C 1.726 179.455 177.584 0.242 0.000 1.186 47 A CA 2.131 54.244 52.037 0.127 0.000 0.624 47 A CB -0.682 18.328 19.000 0.017 0.000 0.822 47 A HN 0.418 nan 8.150 nan 0.000 0.444 48 D N -0.410 120.069 120.400 0.131 0.000 2.178 48 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 48 D C 1.947 178.344 176.300 0.162 0.000 0.974 48 D CA 1.029 55.109 54.000 0.134 0.000 0.841 48 D CB -0.174 40.654 40.800 0.047 0.000 0.953 48 D HN 0.459 nan 8.370 nan 0.000 0.478 49 E N 0.300 120.569 120.200 0.115 0.000 2.107 49 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 49 E C 2.503 179.161 176.600 0.096 0.000 0.982 49 E CA 0.164 56.615 56.400 0.084 0.000 0.809 49 E CB -0.186 29.544 29.700 0.050 0.000 0.756 49 E HN 0.349 nan 8.360 nan 0.000 0.459 50 L N 0.037 121.347 121.223 0.145 0.000 2.046 50 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 50 L C 2.496 179.414 176.870 0.081 0.000 1.077 50 L CA 1.006 55.936 54.840 0.149 0.000 0.747 50 L CB -0.457 41.761 42.059 0.263 0.000 0.896 50 L HN 0.046 nan 8.230 nan 0.000 0.432 51 F N 0.644 120.553 119.950 -0.067 0.000 2.161 51 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 51 F C 2.678 178.365 175.800 -0.189 0.000 1.089 51 F CA 1.525 59.308 58.000 -0.361 0.000 1.282 51 F CB -0.080 38.753 39.000 -0.278 0.000 1.010 51 F HN 0.075 nan 8.300 nan 0.000 0.485 52 Q N -0.029 119.801 119.800 0.050 0.000 2.230 52 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 52 Q C 2.246 178.184 176.000 -0.103 0.000 0.963 52 Q CA 1.177 56.969 55.803 -0.019 0.000 0.866 52 Q CB -0.668 28.105 28.738 0.059 0.000 0.931 52 Q HN 0.503 nan 8.270 nan 0.000 0.452 53 A N -0.025 122.740 122.820 -0.091 0.000 2.208 53 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 53 A C 0.962 178.458 177.584 -0.146 0.000 1.161 53 A CA -0.114 51.870 52.037 -0.090 0.000 0.782 53 A CB -0.166 18.803 19.000 -0.051 0.000 0.816 53 A HN 0.213 nan 8.150 nan 0.000 0.477 54 L N 0.735 121.815 121.223 -0.239 0.000 2.461 54 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 54 L C -2.216 174.525 176.870 -0.216 0.000 1.197 54 L CA -1.735 52.926 54.840 -0.298 0.000 0.836 54 L CB 0.318 42.108 42.059 -0.447 0.000 1.105 54 L HN 0.056 nan 8.230 nan 0.000 0.477 55 P HA -0.002 nan 4.420 nan 0.000 0.268 55 P C 0.188 177.471 177.300 -0.029 0.000 1.205 55 P CA -0.214 62.859 63.100 -0.045 0.000 0.771 55 P CB 0.513 32.240 31.700 0.046 0.000 0.858 56 E N 1.324 121.492 120.200 -0.053 0.000 2.171 56 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 56 E C 1.697 178.256 176.600 -0.068 0.000 0.997 56 E CA 2.072 58.427 56.400 -0.075 0.000 0.810 56 E CB -1.109 28.559 29.700 -0.053 0.000 0.738 56 E HN 0.616 nan 8.360 nan 0.000 0.467 57 T N -1.778 112.752 114.554 -0.040 0.000 2.897 57 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 57 T C 1.854 176.433 174.700 -0.201 0.000 1.084 57 T CA 1.012 63.050 62.100 -0.104 0.000 1.123 57 T CB -0.425 68.371 68.868 -0.119 0.000 0.865 57 T HN 0.125 nan 8.240 nan 0.000 0.496 58 Y N 1.844 122.010 120.300 -0.223 0.000 2.243 58 Y HA 0.197 4.747 4.550 -0.001 0.000 0.293 58 Y C 2.634 178.334 175.900 -0.333 0.000 1.124 58 Y CA 0.646 58.558 58.100 -0.313 0.000 1.159 58 Y CB -0.070 38.156 38.460 -0.389 0.000 1.008 58 Y HN 0.155 nan 8.280 nan 0.000 0.527 59 K N -0.436 119.813 120.400 -0.252 0.000 2.009 59 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 59 K C 1.969 178.541 176.600 -0.048 0.000 1.049 59 K CA 2.133 58.227 56.287 -0.322 0.000 0.929 59 K CB -0.754 31.512 32.500 -0.390 0.000 0.714 59 K HN 0.386 nan 8.250 nan 0.000 0.440 60 T N -2.447 112.069 114.554 -0.063 0.000 3.007 60 T HA 0.057 4.407 4.350 -0.000 0.000 0.270 60 T C 1.576 176.255 174.700 -0.034 0.000 1.107 60 T CA 0.994 63.078 62.100 -0.026 0.000 1.118 60 T CB 0.020 68.862 68.868 -0.043 0.000 0.889 60 T HN 0.471 nan 8.240 nan 0.000 0.506 61 G N 0.776 109.529 108.800 -0.078 0.000 2.232 61 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.226 61 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.226 61 G C 0.767 175.581 174.900 -0.142 0.000 0.996 61 G CA 0.767 45.817 45.100 -0.083 0.000 0.626 61 G HN 0.632 nan 8.290 nan 0.000 0.509 62 Q N 0.832 120.541 119.800 -0.151 0.000 2.047 62 Q HA 0.148 4.488 4.340 -0.000 0.000 0.211 62 Q C 1.699 177.545 176.000 -0.256 0.000 1.005 62 Q CA 2.593 58.298 55.803 -0.163 0.000 0.866 62 Q CB -0.248 28.405 28.738 -0.142 0.000 0.938 62 Q HN 1.433 nan 8.270 nan 0.000 0.414 63 A N -1.257 121.286 122.820 -0.461 0.000 2.269 63 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 63 A C -0.508 176.519 177.584 -0.929 0.000 1.112 63 A CA -0.150 51.425 52.037 -0.769 0.000 0.865 63 A CB 1.192 19.459 19.000 -1.221 0.000 1.227 63 A HN 0.803 nan 8.150 nan 0.000 0.498 64 C N -2.679 116.175 119.300 -0.744 0.000 3.197 64 C HA 0.833 5.293 4.460 -0.000 0.000 0.343 64 C C 0.214 175.350 174.990 0.242 0.000 1.291 64 C CA -0.166 58.758 59.018 -0.156 0.000 1.191 64 C CB 0.532 28.283 27.740 0.018 0.000 1.444 64 C HN 3.080 nan 8.230 nan 0.000 0.468 65 G N 0.024 109.175 108.800 0.586 0.000 2.730 65 G HA2 0.619 4.579 3.960 -0.000 0.000 0.686 65 G HA3 0.619 4.579 3.960 -0.000 0.000 0.686 65 G C 0.556 175.677 174.900 0.369 0.000 1.343 65 G CA 0.716 46.036 45.100 0.366 0.000 0.826 65 G HN 3.499 nan 8.290 nan 0.000 0.582 66 G N 0.304 109.228 108.800 0.207 0.000 2.629 66 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 66 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 66 G C -1.037 173.918 174.900 0.092 0.000 1.232 66 G CA 0.374 45.557 45.100 0.139 0.000 0.803 66 G HN 1.092 nan 8.290 nan 0.000 0.638 67 P HA -0.239 nan 4.420 nan 0.000 0.212 67 P C 1.883 179.194 177.300 0.019 0.000 1.174 67 P CA 2.167 65.281 63.100 0.023 0.000 0.934 67 P CB -0.060 31.645 31.700 0.009 0.000 0.791 68 Q N -1.782 118.003 119.800 -0.024 0.000 2.096 68 Q HA -0.314 4.026 4.340 -0.000 0.000 0.208 68 Q C 2.308 178.320 176.000 0.020 0.000 0.993 68 Q CA 1.821 57.592 55.803 -0.054 0.000 0.862 68 Q CB -0.545 28.096 28.738 -0.161 0.000 0.915 68 Q HN 0.289 nan 8.270 nan 0.000 0.416 69 H N 0.322 119.318 119.070 -0.125 0.000 2.353 69 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 69 H C 1.858 177.268 175.328 0.136 0.000 1.090 69 H CA 1.861 57.928 56.048 0.033 0.000 1.327 69 H CB -0.350 29.498 29.762 0.145 0.000 1.383 69 H HN 0.300 nan 8.280 nan 0.000 0.508 70 I N -0.018 120.587 120.570 0.059 0.000 2.226 70 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 70 I C 2.636 178.754 176.117 0.002 0.000 1.100 70 I CA 1.237 62.519 61.300 -0.030 0.000 1.374 70 I CB -0.264 37.729 38.000 -0.013 0.000 1.057 70 I HN 0.217 nan 8.210 nan 0.000 0.413 71 R N -0.220 120.306 120.500 0.042 0.000 2.091 71 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 71 R C 2.407 178.747 176.300 0.067 0.000 1.136 71 R CA 1.932 58.056 56.100 0.041 0.000 0.959 71 R CB -0.628 29.698 30.300 0.044 0.000 0.856 71 R HN 0.372 nan 8.270 nan 0.000 0.437 72 Y N 1.586 121.913 120.300 0.044 0.000 2.145 72 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 72 Y C 1.968 177.918 175.900 0.083 0.000 1.145 72 Y CA 1.324 59.479 58.100 0.091 0.000 1.148 72 Y CB -0.191 38.374 38.460 0.174 0.000 0.981 72 Y HN -0.107 nan 8.280 nan 0.000 0.507 73 I N 0.889 121.315 120.570 -0.240 0.000 2.226 73 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 73 I C 2.250 178.230 176.117 -0.230 0.000 1.100 73 I CA 1.752 62.858 61.300 -0.324 0.000 1.374 73 I CB -1.339 36.548 38.000 -0.188 0.000 1.057 73 I HN 0.414 nan 8.210 nan 0.000 0.413 74 E N 1.008 121.127 120.200 -0.135 0.000 2.077 74 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 74 E C 2.338 178.879 176.600 -0.099 0.000 0.989 74 E CA 1.424 57.771 56.400 -0.089 0.000 0.800 74 E CB -0.133 29.537 29.700 -0.051 0.000 0.746 74 E HN 0.501 nan 8.360 nan 0.000 0.452 75 A N 0.955 123.706 122.820 -0.116 0.000 1.930 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 75 A C 2.313 179.809 177.584 -0.147 0.000 1.175 75 A CA 1.530 53.509 52.037 -0.097 0.000 0.627 75 A CB -0.304 18.668 19.000 -0.047 0.000 0.815 75 A HN 0.126 nan 8.150 nan 0.000 0.443 76 S N -0.060 115.483 115.700 -0.262 0.000 2.383 76 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 76 S C 1.774 176.325 174.600 -0.081 0.000 1.026 76 S CA 1.274 59.330 58.200 -0.241 0.000 0.981 76 S CB -0.460 62.532 63.200 -0.347 0.000 0.818 76 S HN 0.542 nan 8.310 nan 0.000 0.472 77 I N 1.612 122.154 120.570 -0.048 0.000 2.163 77 I HA -0.235 3.934 4.170 -0.000 0.000 0.243 77 I C 2.747 178.869 176.117 0.008 0.000 1.085 77 I CA 1.467 62.780 61.300 0.022 0.000 1.347 77 I CB -0.326 37.665 38.000 -0.015 0.000 1.044 77 I HN 0.367 nan 8.210 nan 0.000 0.408 78 E N 0.831 121.011 120.200 -0.032 0.000 2.049 78 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 78 E C 2.331 178.912 176.600 -0.031 0.000 1.007 78 E CA 1.631 58.014 56.400 -0.028 0.000 0.809 78 E CB -0.122 29.558 29.700 -0.034 0.000 0.749 78 E HN 0.261 nan 8.360 nan 0.000 0.450 79 M N 0.574 120.128 119.600 -0.077 0.000 2.080 79 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 79 M C 1.953 178.193 176.300 -0.100 0.000 1.068 79 M CA 1.860 57.097 55.300 -0.105 0.000 1.109 79 M CB -0.910 31.561 32.600 -0.216 0.000 1.342 79 M HN 0.315 nan 8.290 nan 0.000 0.405 80 H N -0.250 118.819 119.070 -0.002 0.000 2.389 80 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 80 H C 2.031 177.347 175.328 -0.020 0.000 1.081 80 H CA 1.708 57.753 56.048 -0.006 0.000 1.345 80 H CB -0.479 29.271 29.762 -0.019 0.000 1.393 80 H HN 0.509 nan 8.280 nan 0.000 0.520 81 A N 1.026 123.899 122.820 0.089 0.000 1.873 81 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 81 A C 2.383 179.968 177.584 0.001 0.000 1.186 81 A CA 1.498 53.555 52.037 0.033 0.000 0.616 81 A CB -0.436 18.573 19.000 0.015 0.000 0.823 81 A HN 0.299 nan 8.150 nan 0.000 0.442 82 Q N -0.711 119.088 119.800 -0.002 0.000 2.124 82 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 82 Q C 2.053 178.018 176.000 -0.059 0.000 0.977 82 Q CA 1.823 57.613 55.803 -0.021 0.000 0.850 82 Q CB -0.226 28.512 28.738 -0.001 0.000 0.901 82 Q HN 0.725 nan 8.270 nan 0.000 0.429 83 M N -0.312 119.259 119.600 -0.048 0.000 2.202 83 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 83 M C 2.219 178.433 176.300 -0.144 0.000 1.063 83 M CA 1.555 56.761 55.300 -0.157 0.000 1.097 83 M CB -0.096 32.445 32.600 -0.098 0.000 1.382 83 M HN 0.089 nan 8.290 nan 0.000 0.413 84 S N -0.108 115.550 115.700 -0.070 0.000 2.370 84 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 84 S C 1.907 176.445 174.600 -0.104 0.000 1.033 84 S CA 1.448 59.607 58.200 -0.068 0.000 1.011 84 S CB -0.331 62.849 63.200 -0.033 0.000 0.852 84 S HN 0.673 nan 8.310 nan 0.000 0.457 85 A N 1.171 123.928 122.820 -0.106 0.000 1.902 85 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 85 A C 2.122 179.586 177.584 -0.200 0.000 1.181 85 A CA 1.622 53.587 52.037 -0.120 0.000 0.623 85 A CB -0.869 18.075 19.000 -0.093 0.000 0.818 85 A HN 0.546 nan 8.150 nan 0.000 0.443 86 L N 0.691 121.752 121.223 -0.271 0.000 2.046 86 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 86 L C 1.801 178.261 176.870 -0.683 0.000 1.077 86 L CA 2.419 56.972 54.840 -0.480 0.000 0.747 86 L CB -1.071 40.681 42.059 -0.512 0.000 0.896 86 L HN 0.495 nan 8.230 nan 0.000 0.432 87 N N -1.633 116.804 118.700 -0.438 0.000 2.149 87 N HA -0.189 4.550 4.740 -0.000 0.000 0.188 87 N C 1.502 176.913 175.510 -0.165 0.000 1.019 87 N CA 1.705 54.594 53.050 -0.268 0.000 0.857 87 N CB -0.135 38.291 38.487 -0.102 0.000 0.997 87 N HN 0.399 nan 8.380 nan 0.000 0.426 88 T N 1.228 115.688 114.554 -0.155 0.000 2.746 88 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 88 T C 1.952 176.592 174.700 -0.101 0.000 1.039 88 T CA 0.754 62.796 62.100 -0.096 0.000 1.142 88 T CB -0.248 68.570 68.868 -0.083 0.000 0.866 88 T HN 0.138 nan 8.240 nan 0.000 0.444 89 L N -0.361 120.759 121.223 -0.172 0.000 2.012 89 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 89 L C 2.385 179.210 176.870 -0.076 0.000 1.073 89 L CA 1.666 56.419 54.840 -0.144 0.000 0.748 89 L CB -0.756 41.190 42.059 -0.189 0.000 0.891 89 L HN 0.384 nan 8.230 nan 0.000 0.431 90 Y N -0.466 119.760 120.300 -0.123 0.000 2.165 90 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 90 Y C 2.930 178.765 175.900 -0.107 0.000 1.155 90 Y CA 0.816 58.826 58.100 -0.149 0.000 1.164 90 Y CB -0.282 38.108 38.460 -0.117 0.000 0.978 90 Y HN 0.178 nan 8.280 nan 0.000 0.513 91 S N 0.437 116.187 115.700 0.082 0.000 2.368 91 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 91 S C 1.890 176.506 174.600 0.026 0.000 1.030 91 S CA 1.350 59.577 58.200 0.046 0.000 0.999 91 S CB -0.407 62.806 63.200 0.022 0.000 0.844 91 S HN 0.337 nan 8.310 nan 0.000 0.459 92 I N 1.016 121.590 120.570 0.006 0.000 2.252 92 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 92 I C 2.185 178.307 176.117 0.007 0.000 1.102 92 I CA 0.981 62.282 61.300 0.002 0.000 1.385 92 I CB -0.251 37.740 38.000 -0.015 0.000 1.064 92 I HN 0.226 nan 8.210 nan 0.000 0.414 93 L N 0.128 121.336 121.223 -0.025 0.000 2.046 93 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 93 L C 1.868 178.766 176.870 0.046 0.000 1.077 93 L CA 1.604 56.409 54.840 -0.057 0.000 0.747 93 L CB -0.529 41.343 42.059 -0.312 0.000 0.896 93 L HN 0.586 nan 8.230 nan 0.000 0.432 94 G N -0.825 108.001 108.800 0.044 0.000 2.232 94 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.226 94 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.226 94 G C 0.183 175.213 174.900 0.216 0.000 0.996 94 G CA 0.162 45.348 45.100 0.143 0.000 0.626 94 G HN 0.405 nan 8.290 nan 0.000 0.509 95 F N -1.099 118.848 119.950 -0.005 0.000 2.715 95 F HA 0.828 5.355 4.527 -0.000 0.000 0.318 95 F C -0.563 175.158 175.800 -0.130 0.000 1.141 95 F CA -2.096 55.869 58.000 -0.060 0.000 0.950 95 F CB 1.001 39.974 39.000 -0.044 0.000 1.374 95 F HN 0.013 nan 8.300 nan 0.000 0.477 96 I N 2.739 123.218 120.570 -0.151 0.000 2.321 96 I HA 0.375 4.544 4.170 -0.000 0.000 0.291 96 I C -2.462 173.609 176.117 -0.076 0.000 0.998 96 I CA -2.153 58.883 61.300 -0.441 0.000 1.227 96 I CB 1.630 39.274 38.000 -0.593 0.000 1.368 96 I HN 0.269 nan 8.210 nan 0.000 0.466 97 P HA 0.114 nan 4.420 nan 0.000 0.274 97 P C -0.822 176.526 177.300 0.080 0.000 1.231 97 P CA -0.556 62.615 63.100 0.118 0.000 0.790 97 P CB 0.686 32.425 31.700 0.066 0.000 0.951 98 K N 1.580 122.039 120.400 0.098 0.000 2.258 98 K HA 0.327 4.646 4.320 -0.000 0.000 0.284 98 K C 0.001 176.636 176.600 0.058 0.000 1.051 98 K CA -0.305 56.019 56.287 0.062 0.000 0.923 98 K CB 0.339 32.870 32.500 0.052 0.000 1.046 98 K HN 0.176 nan 8.250 nan 0.000 0.474 99 V N 3.056 123.001 119.914 0.050 0.000 3.629 99 V HA 0.379 4.499 4.120 -0.000 0.000 0.194 99 V C 0.242 176.359 176.094 0.038 0.000 1.343 99 V CA 0.540 62.868 62.300 0.047 0.000 1.292 99 V CB 0.265 32.122 31.823 0.056 0.000 1.287 99 V HN 0.688 nan 8.190 nan 0.000 0.554 100 V N 0.000 119.938 119.914 0.040 0.000 2.409 100 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 100 V CA 0.000 nan 62.300 nan 0.000 1.235 100 V CB 0.000 nan 31.823 nan 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556