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 2oxg_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAVA 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 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.126 52.037 0.149 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 D N 1.166 121.560 120.400 -0.009 0.000 2.313 2 D HA 0.420 5.060 4.640 0.000 0.000 0.247 2 D C -0.423 175.815 176.300 -0.104 0.000 1.094 2 D CA 0.813 54.793 54.000 -0.034 0.000 0.925 2 D CB 0.692 41.472 40.800 -0.034 0.000 1.188 2 D HN 0.517 nan 8.370 nan 0.000 0.430 3 D N -0.108 120.232 120.400 -0.100 0.000 2.772 3 D HA -0.179 4.461 4.640 0.000 0.000 0.233 3 D C -0.326 175.843 176.300 -0.218 0.000 1.143 3 D CA 0.702 54.622 54.000 -0.133 0.000 0.700 3 D CB -1.210 39.523 40.800 -0.111 0.000 1.076 3 D HN 0.450 nan 8.370 nan 0.000 0.430 4 A N 0.748 123.371 122.820 -0.328 0.000 3.056 4 A HA 0.277 4.597 4.320 0.000 0.000 0.274 4 A C 0.639 177.926 177.584 -0.496 0.000 1.661 4 A CA -0.292 51.407 52.037 -0.563 0.000 1.363 4 A CB 0.128 18.387 19.000 -1.234 0.000 1.139 4 A HN 0.094 nan 8.150 nan 0.000 0.598 5 K N 2.532 122.732 120.400 -0.332 0.000 2.316 5 K HA 0.429 4.749 4.320 0.000 0.000 0.289 5 K C -2.824 173.585 176.600 -0.318 0.000 1.070 5 K CA -1.880 54.255 56.287 -0.253 0.000 0.928 5 K CB 0.610 33.011 32.500 -0.166 0.000 1.039 5 K HN 0.241 nan 8.250 nan 0.000 0.480 6 P HA 0.246 nan 4.420 nan 0.000 0.278 6 P C -1.447 175.753 177.300 -0.167 0.000 1.238 6 P CA -0.468 62.410 63.100 -0.370 0.000 0.794 6 P CB 0.944 32.446 31.700 -0.329 0.000 0.955 7 R N 1.696 122.121 120.500 -0.125 0.000 2.514 7 R HA 0.550 4.890 4.340 0.000 0.000 0.296 7 R C -1.461 174.790 176.300 -0.082 0.000 1.012 7 R CA -0.859 55.194 56.100 -0.078 0.000 0.897 7 R CB 1.373 31.634 30.300 -0.066 0.000 1.184 7 R HN 0.376 nan 8.270 nan 0.000 0.440 8 V N 0.799 120.635 119.914 -0.130 0.000 2.604 8 V HA 0.629 4.749 4.120 0.000 0.000 0.305 8 V C -0.948 175.061 176.094 -0.142 0.000 1.043 8 V CA -0.910 61.250 62.300 -0.234 0.000 0.888 8 V CB 1.764 33.231 31.823 -0.594 0.000 0.995 8 V HN 0.805 nan 8.190 nan 0.000 0.429 9 K N 3.148 123.469 120.400 -0.132 0.000 2.394 9 K HA 0.822 5.142 4.320 0.000 0.000 0.260 9 K C -1.833 174.699 176.600 -0.114 0.000 0.967 9 K CA -0.618 55.618 56.287 -0.084 0.000 0.855 9 K CB 1.982 34.454 32.500 -0.047 0.000 1.101 9 K HN 0.901 nan 8.250 nan 0.000 0.433 10 V N 5.366 125.233 119.914 -0.080 0.000 3.000 10 V HA 0.398 4.518 4.120 0.000 0.000 0.300 10 V C -2.663 173.426 176.094 -0.007 0.000 1.251 10 V CA -1.673 60.573 62.300 -0.090 0.000 0.972 10 V CB 2.074 33.778 31.823 -0.199 0.000 1.065 10 V HN 0.768 nan 8.190 nan 0.000 0.431 11 P HA 0.241 nan 4.420 nan 0.000 0.267 11 P C 0.328 177.685 177.300 0.095 0.000 1.201 11 P CA 0.210 63.340 63.100 0.050 0.000 0.775 11 P CB 0.648 32.380 31.700 0.052 0.000 0.854 12 S N -0.877 114.872 115.700 0.083 0.000 2.575 12 S HA 0.129 4.599 4.470 0.000 0.000 0.215 12 S C 0.616 175.272 174.600 0.094 0.000 0.966 12 S CA 0.150 58.410 58.200 0.099 0.000 0.911 12 S CB -0.276 62.968 63.200 0.073 0.000 0.780 12 S HN 0.703 nan 8.310 nan 0.000 0.514 13 S N -0.019 115.730 115.700 0.083 0.000 2.596 13 S HA 0.888 5.358 4.470 0.000 0.000 0.270 13 S C -1.098 173.543 174.600 0.069 0.000 1.155 13 S CA -0.641 57.601 58.200 0.070 0.000 0.827 13 S CB 1.767 64.996 63.200 0.048 0.000 1.130 13 S HN 0.323 nan 8.310 nan 0.000 0.467 14 A N -0.006 122.849 122.820 0.058 0.000 2.606 14 A HA 0.927 5.247 4.320 0.000 0.000 0.293 14 A C -0.368 177.238 177.584 0.036 0.000 1.082 14 A CA -0.470 51.599 52.037 0.052 0.000 0.685 14 A CB 0.574 19.615 19.000 0.069 0.000 1.284 14 A HN 1.764 nan 8.150 nan 0.000 0.408 15 K N 0.405 120.823 120.400 0.031 0.000 2.326 15 K HA 0.692 5.012 4.320 0.000 0.000 0.275 15 K C 0.520 177.132 176.600 0.021 0.000 1.018 15 K CA 0.106 56.407 56.287 0.023 0.000 0.962 15 K CB 0.180 32.692 32.500 0.020 0.000 0.953 15 K HN 2.363 nan 8.250 nan 0.000 0.475 16 A N 0.716 123.544 122.820 0.014 0.000 2.548 16 A HA 0.482 4.802 4.320 0.000 0.000 0.247 16 A C 1.762 179.353 177.584 0.011 0.000 1.067 16 A CA 1.043 53.086 52.037 0.009 0.000 0.757 16 A CB -0.967 18.035 19.000 0.003 0.000 0.996 16 A HN 2.487 nan 8.150 nan 0.000 0.504 17 G N 1.270 110.078 108.800 0.013 0.000 2.176 17 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 17 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 17 G C 0.230 175.145 174.900 0.025 0.000 0.979 17 G CA 0.552 45.661 45.100 0.016 0.000 0.641 17 G HN 1.180 nan 8.290 nan 0.000 0.530 18 E N 0.811 121.029 120.200 0.030 0.000 2.373 18 E HA 0.518 4.868 4.350 0.000 0.000 0.263 18 E C 0.032 176.662 176.600 0.051 0.000 1.073 18 E CA 0.019 56.441 56.400 0.037 0.000 0.894 18 E CB 0.476 30.198 29.700 0.037 0.000 1.008 18 E HN 0.102 nan 8.360 nan 0.000 0.420 19 T N 2.484 117.068 114.554 0.051 0.000 2.856 19 T HA 0.369 4.719 4.350 0.000 0.000 0.292 19 T C -0.573 174.165 174.700 0.064 0.000 0.980 19 T CA -0.621 61.517 62.100 0.063 0.000 1.091 19 T CB 0.960 69.860 68.868 0.052 0.000 0.936 19 T HN 0.402 nan 8.240 nan 0.000 0.503 20 V N 0.943 120.907 119.914 0.083 0.000 2.769 20 V HA 0.724 4.844 4.120 0.000 0.000 0.312 20 V C -0.001 176.096 176.094 0.004 0.000 1.061 20 V CA -0.852 61.482 62.300 0.056 0.000 0.931 20 V CB 1.791 33.668 31.823 0.090 0.000 1.010 20 V HN 0.770 nan 8.190 nan 0.000 0.433 21 T N 3.614 118.144 114.554 -0.040 0.000 2.856 21 T HA 0.595 4.945 4.350 0.000 0.000 0.292 21 T C -0.173 174.397 174.700 -0.217 0.000 0.980 21 T CA -0.155 61.880 62.100 -0.109 0.000 1.091 21 T CB 1.242 70.068 68.868 -0.070 0.000 0.936 21 T HN 0.737 nan 8.240 nan 0.000 0.503 22 V N 4.468 124.125 119.914 -0.428 0.000 2.495 22 V HA 0.478 4.598 4.120 0.000 0.000 0.298 22 V C -0.132 175.606 176.094 -0.594 0.000 1.031 22 V CA -0.887 61.066 62.300 -0.578 0.000 0.871 22 V CB 1.680 32.963 31.823 -0.900 0.000 0.988 22 V HN 0.746 nan 8.190 nan 0.000 0.432 23 K N 3.222 123.408 120.400 -0.356 0.000 2.376 23 K HA 0.834 5.154 4.320 0.000 0.000 0.257 23 K C -0.747 175.706 176.600 -0.245 0.000 0.939 23 K CA -0.390 55.717 56.287 -0.301 0.000 0.809 23 K CB 2.333 34.792 32.500 -0.068 0.000 1.121 23 K HN 0.814 nan 8.250 nan 0.000 0.425 24 A N 3.403 126.063 122.820 -0.267 0.000 2.335 24 A HA 0.650 4.970 4.320 0.000 0.000 0.304 24 A C -1.652 175.916 177.584 -0.026 0.000 1.118 24 A CA -0.649 51.342 52.037 -0.078 0.000 0.757 24 A CB 0.806 19.877 19.000 0.118 0.000 1.188 24 A HN 0.592 nan 8.150 nan 0.000 0.460 25 L N 2.752 124.021 121.223 0.077 0.000 2.370 25 L HA 0.894 5.234 4.340 0.000 0.000 0.266 25 L C -1.055 175.760 176.870 -0.091 0.000 1.002 25 L CA -0.628 54.241 54.840 0.048 0.000 0.818 25 L CB 1.702 43.804 42.059 0.072 0.000 1.325 25 L HN 0.732 nan 8.230 nan 0.000 0.418 26 I N 1.377 121.823 120.570 -0.207 0.000 2.802 26 I HA 0.459 4.629 4.170 0.000 0.000 0.298 26 I C -0.820 175.136 176.117 -0.268 0.000 1.176 26 I CA -0.291 60.743 61.300 -0.443 0.000 1.025 26 I CB 2.514 39.913 38.000 -1.001 0.000 1.243 26 I HN 0.609 nan 8.210 nan 0.000 0.424 27 S N 5.448 120.988 115.700 -0.267 0.000 2.474 27 S HA 0.421 4.891 4.470 0.000 0.000 0.276 27 S C -0.781 173.743 174.600 -0.126 0.000 1.227 27 S CA -0.161 57.936 58.200 -0.172 0.000 1.050 27 S CB -0.063 63.032 63.200 -0.174 0.000 0.939 27 S HN 0.499 nan 8.310 nan 0.000 0.490 28 H N 1.857 120.834 119.070 -0.155 0.000 3.129 28 H HA 0.189 4.746 4.556 0.000 0.000 0.342 28 H C -0.036 175.261 175.328 -0.052 0.000 1.092 28 H CA -0.496 55.487 56.048 -0.108 0.000 1.310 28 H CB 1.059 30.771 29.762 -0.083 0.000 1.932 28 H HN 0.522 nan 8.280 nan 0.000 0.507 29 K N 3.574 123.867 120.400 -0.178 0.000 2.148 29 K HA 0.014 4.334 4.320 0.000 0.000 0.204 29 K C 0.535 177.212 176.600 0.128 0.000 1.050 29 K CA 0.744 57.012 56.287 -0.032 0.000 0.942 29 K CB 0.106 32.551 32.500 -0.092 0.000 0.724 29 K HN 0.511 nan 8.250 nan 0.000 0.446 30 M N 1.175 121.011 119.600 0.393 0.000 2.253 30 M HA -0.172 4.308 4.480 0.000 0.000 0.195 30 M C -0.451 175.943 176.300 0.156 0.000 0.512 30 M CA 0.493 55.969 55.300 0.293 0.000 0.442 30 M CB -2.350 30.358 32.600 0.179 0.000 1.189 30 M HN 0.129 nan 8.290 nan 0.000 0.923 31 E N 1.201 121.483 120.200 0.137 0.000 2.606 31 E HA 0.127 4.477 4.350 0.000 0.000 0.248 31 E C 1.174 177.823 176.600 0.081 0.000 1.005 31 E CA 0.906 57.355 56.400 0.083 0.000 0.946 31 E CB 0.698 30.438 29.700 0.066 0.000 0.928 31 E HN 0.444 nan 8.360 nan 0.000 0.494 32 S N 3.422 119.159 115.700 0.062 0.000 2.436 32 S HA 0.084 4.554 4.470 0.000 0.000 0.228 32 S C 1.641 176.270 174.600 0.050 0.000 1.014 32 S CA 0.450 58.685 58.200 0.057 0.000 0.950 32 S CB -0.088 63.140 63.200 0.046 0.000 0.784 32 S HN 1.043 nan 8.310 nan 0.000 0.504 33 G N 0.494 109.320 108.800 0.043 0.000 2.176 33 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 33 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 33 G C 0.783 175.700 174.900 0.029 0.000 0.986 33 G CA 0.350 45.472 45.100 0.036 0.000 0.643 33 G HN 0.472 nan 8.290 nan 0.000 0.522 34 Q N -0.549 119.268 119.800 0.028 0.000 2.281 34 Q HA 0.216 4.556 4.340 0.000 0.000 0.215 34 Q C 1.231 177.242 176.000 0.019 0.000 0.867 34 Q CA -0.076 55.740 55.803 0.022 0.000 0.940 34 Q CB 0.787 29.539 28.738 0.022 0.000 1.111 34 Q HN 0.644 nan 8.270 nan 0.000 0.513 35 R N 1.383 121.894 120.500 0.019 0.000 2.441 35 R HA 0.223 4.563 4.340 0.000 0.000 0.284 35 R C -0.530 175.777 176.300 0.013 0.000 1.070 35 R CA -0.007 56.102 56.100 0.015 0.000 1.047 35 R CB 0.675 30.984 30.300 0.015 0.000 1.016 35 R HN -0.182 nan 8.270 nan 0.000 0.477 36 K N 2.529 122.935 120.400 0.010 0.000 2.138 36 K HA 0.141 4.461 4.320 0.000 0.000 0.263 36 K C -0.557 176.048 176.600 0.007 0.000 0.965 36 K CA -0.936 55.356 56.287 0.009 0.000 0.868 36 K CB 1.248 33.753 32.500 0.008 0.000 1.083 36 K HN 0.663 nan 8.250 nan 0.000 0.443 37 D N 0.965 121.369 120.400 0.007 0.000 2.414 37 D HA 0.069 4.709 4.640 0.000 0.000 0.259 37 D C 0.934 177.236 176.300 0.003 0.000 1.269 37 D CA -0.395 53.608 54.000 0.005 0.000 1.028 37 D CB 0.340 41.143 40.800 0.005 0.000 1.093 37 D HN 0.417 nan 8.370 nan 0.000 0.545 38 A N -0.721 122.101 122.820 0.002 0.000 1.986 38 A HA -0.069 4.251 4.320 0.000 0.000 0.220 38 A C 1.944 179.530 177.584 0.002 0.000 1.171 38 A CA 2.484 54.522 52.037 0.001 0.000 0.640 38 A CB -1.652 17.349 19.000 0.000 0.000 0.811 38 A HN 0.782 nan 8.150 nan 0.000 0.451 39 D N -2.163 118.239 120.400 0.003 0.000 2.325 39 D HA 0.380 5.020 4.640 0.000 0.000 0.225 39 D C 1.406 177.708 176.300 0.004 0.000 1.096 39 D CA 0.791 54.793 54.000 0.003 0.000 0.844 39 D CB -0.804 39.998 40.800 0.003 0.000 0.925 39 D HN 1.508 nan 8.370 nan 0.000 0.513 40 G N 0.255 109.057 108.800 0.004 0.000 2.159 40 G HA2 -0.207 3.753 3.960 0.000 0.000 0.256 40 G HA3 -0.207 3.753 3.960 0.000 0.000 0.256 40 G C 0.519 175.422 174.900 0.006 0.000 0.977 40 G CA 0.363 45.466 45.100 0.005 0.000 0.652 40 G HN 0.568 nan 8.290 nan 0.000 0.531 41 K N 0.595 120.999 120.400 0.007 0.000 2.172 41 K HA 0.559 4.879 4.320 0.000 0.000 0.276 41 K C 1.051 177.656 176.600 0.010 0.000 1.013 41 K CA -0.724 55.568 56.287 0.008 0.000 0.913 41 K CB 0.605 33.110 32.500 0.008 0.000 1.055 41 K HN 0.284 nan 8.250 nan 0.000 0.461 42 L N 4.758 125.987 121.223 0.011 0.000 2.490 42 L HA 0.125 4.465 4.340 0.000 0.000 0.274 42 L C 0.606 177.485 176.870 0.015 0.000 1.201 42 L CA 0.100 54.948 54.840 0.014 0.000 0.869 42 L CB 0.193 42.262 42.059 0.015 0.000 1.123 42 L HN 0.420 nan 8.230 nan 0.000 0.484 43 I N 4.766 125.346 120.570 0.017 0.000 2.315 43 I HA 0.237 4.407 4.170 0.000 0.000 0.291 43 I C -1.934 174.198 176.117 0.025 0.000 1.006 43 I CA -1.971 59.340 61.300 0.019 0.000 1.265 43 I CB 1.109 39.119 38.000 0.017 0.000 1.387 43 I HN 0.341 nan 8.210 nan 0.000 0.475 44 P HA -0.018 nan 4.420 nan 0.000 0.265 44 P C -0.357 176.969 177.300 0.043 0.000 1.187 44 P CA -0.248 62.872 63.100 0.033 0.000 0.766 44 P CB 0.403 32.122 31.700 0.032 0.000 0.820 45 R N 2.004 122.532 120.500 0.047 0.000 2.623 45 R HA 0.268 4.608 4.340 0.000 0.000 0.271 45 R C -0.509 175.838 176.300 0.078 0.000 1.043 45 R CA 0.475 56.611 56.100 0.061 0.000 1.083 45 R CB -0.010 30.325 30.300 0.057 0.000 0.974 45 R HN 0.407 nan 8.270 nan 0.000 0.436 46 S N 5.871 121.635 115.700 0.107 0.000 2.446 46 S HA 0.328 4.798 4.470 0.000 0.000 0.230 46 S C -0.680 174.058 174.600 0.229 0.000 1.051 46 S CA -0.886 57.402 58.200 0.147 0.000 1.113 46 S CB 0.105 63.387 63.200 0.137 0.000 1.184 46 S HN 0.605 nan 8.310 nan 0.000 0.435 47 I N 1.080 121.751 120.570 0.168 0.000 3.067 47 I HA 0.687 4.857 4.170 0.000 0.000 0.312 47 I C -0.623 175.475 176.117 -0.030 0.000 1.073 47 I CA -1.551 59.808 61.300 0.099 0.000 1.016 47 I CB 1.565 39.615 38.000 0.084 0.000 1.227 47 I HN 0.394 nan 8.210 nan 0.000 0.456 48 I N 3.020 123.445 120.570 -0.242 0.000 2.471 48 I HA 0.059 4.229 4.170 0.000 0.000 0.286 48 I C 0.433 176.625 176.117 0.124 0.000 1.079 48 I CA 0.132 61.420 61.300 -0.020 0.000 1.398 48 I CB 0.588 38.607 38.000 0.031 0.000 1.403 48 I HN 0.766 nan 8.210 nan 0.000 0.530 49 N N 6.036 124.833 118.700 0.160 0.000 2.205 49 N HA 0.121 4.861 4.740 0.000 0.000 0.201 49 N C 0.191 175.777 175.510 0.127 0.000 1.128 49 N CA -0.370 52.756 53.050 0.127 0.000 0.867 49 N CB 0.575 39.112 38.487 0.083 0.000 0.996 49 N HN 0.555 nan 8.380 nan 0.000 0.503 50 R N -0.635 119.993 120.500 0.213 0.000 2.604 50 R HA 0.362 4.702 4.340 0.000 0.000 0.261 50 R C -2.266 174.227 176.300 0.321 0.000 1.080 50 R CA -0.775 55.428 56.100 0.171 0.000 0.917 50 R CB 0.913 31.226 30.300 0.021 0.000 1.252 50 R HN 0.069 nan 8.270 nan 0.000 0.456 51 F N 2.809 122.720 119.950 -0.065 0.000 2.547 51 F HA 0.572 5.099 4.527 0.000 0.000 0.316 51 F C -1.180 174.436 175.800 -0.307 0.000 1.121 51 F CA -0.227 57.624 58.000 -0.248 0.000 0.911 51 F CB 2.206 40.941 39.000 -0.442 0.000 1.179 51 F HN 0.527 nan 8.300 nan 0.000 0.443 52 T N 2.643 116.525 114.554 -1.120 0.000 2.893 52 T HA 0.586 4.936 4.350 0.000 0.000 0.291 52 T C -1.330 172.566 174.700 -1.340 0.000 1.028 52 T CA -0.829 60.648 62.100 -1.038 0.000 0.995 52 T CB 1.117 69.711 68.868 -0.457 0.000 1.051 52 T HN 0.908 nan 8.240 nan 0.000 0.470 53 C N 3.002 121.703 119.300 -0.998 0.000 2.340 53 C HA 0.679 5.139 4.460 0.000 0.000 0.323 53 C C -0.520 174.223 174.990 -0.413 0.000 1.260 53 C CA -0.272 58.324 59.018 -0.703 0.000 1.464 53 C CB -0.158 27.345 27.740 -0.396 0.000 2.156 53 C HN 1.034 nan 8.230 nan 0.000 0.476 54 E N 3.391 123.383 120.200 -0.346 0.000 2.212 54 E HA 0.550 4.900 4.350 0.000 0.000 0.268 54 E C -1.401 175.092 176.600 -0.178 0.000 0.902 54 E CA -0.739 55.532 56.400 -0.214 0.000 0.779 54 E CB 2.232 31.815 29.700 -0.195 0.000 1.172 54 E HN 0.569 nan 8.360 nan 0.000 0.409 55 L N 3.676 124.787 121.223 -0.187 0.000 2.319 55 L HA 0.389 4.729 4.340 0.000 0.000 0.281 55 L C -0.635 176.073 176.870 -0.269 0.000 1.005 55 L CA -0.343 54.274 54.840 -0.372 0.000 0.828 55 L CB 0.599 42.387 42.059 -0.452 0.000 1.227 55 L HN 0.481 nan 8.230 nan 0.000 0.415 56 N N 4.285 122.829 118.700 -0.261 0.000 2.721 56 N HA -0.210 4.530 4.740 0.000 0.000 0.249 56 N C 0.994 176.428 175.510 -0.127 0.000 1.072 56 N CA 1.330 54.276 53.050 -0.173 0.000 0.710 56 N CB -1.306 37.081 38.487 -0.167 0.000 0.993 56 N HN 1.272 nan 8.380 nan 0.000 0.547 57 G N -2.989 105.736 108.800 -0.125 0.000 2.184 57 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 57 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 57 G C 0.049 174.888 174.900 -0.102 0.000 0.975 57 G CA 0.479 45.518 45.100 -0.102 0.000 0.642 57 G HN 0.509 nan 8.290 nan 0.000 0.536 58 V N 1.458 121.306 119.914 -0.111 0.000 2.483 58 V HA 0.437 4.557 4.120 0.000 0.000 0.295 58 V C 0.684 176.711 176.094 -0.111 0.000 1.035 58 V CA -1.054 61.186 62.300 -0.099 0.000 0.896 58 V CB 1.798 33.570 31.823 -0.084 0.000 0.986 58 V HN 0.421 nan 8.190 nan 0.000 0.447 59 N N 2.706 121.338 118.700 -0.113 0.000 2.492 59 N HA 0.107 4.847 4.740 0.000 0.000 0.262 59 N C 0.484 175.925 175.510 -0.115 0.000 1.202 59 N CA 0.002 52.968 53.050 -0.141 0.000 0.926 59 N CB 1.805 40.202 38.487 -0.149 0.000 1.078 59 N HN 0.405 nan 8.380 nan 0.000 0.454 60 V N 3.530 123.366 119.914 -0.131 0.000 2.484 60 V HA 0.101 4.221 4.120 0.000 0.000 0.236 60 V C 0.464 176.442 176.094 -0.193 0.000 1.062 60 V CA 0.674 62.931 62.300 -0.072 0.000 1.081 60 V CB 0.170 32.044 31.823 0.085 0.000 0.751 60 V HN 0.480 nan 8.190 nan 0.000 0.484 61 V N 0.004 119.676 119.914 -0.402 0.000 3.040 61 V HA 0.602 4.722 4.120 0.000 0.000 0.312 61 V C -1.656 174.170 176.094 -0.445 0.000 1.115 61 V CA -0.621 61.414 62.300 -0.440 0.000 0.998 61 V CB 2.280 33.725 31.823 -0.630 0.000 1.042 61 V HN 0.425 nan 8.190 nan 0.000 0.433 62 D N 1.277 121.475 120.400 -0.336 0.000 2.575 62 D HA 0.513 5.153 4.640 0.000 0.000 0.250 62 D C -1.451 174.702 176.300 -0.245 0.000 1.279 62 D CA -0.082 53.736 54.000 -0.303 0.000 0.925 62 D CB 1.984 42.649 40.800 -0.225 0.000 1.261 62 D HN 0.257 nan 8.370 nan 0.000 0.567 63 V N 2.491 122.253 119.914 -0.253 0.000 2.384 63 V HA 0.734 4.854 4.120 0.000 0.000 0.287 63 V C 0.476 176.489 176.094 -0.135 0.000 1.020 63 V CA -1.042 61.122 62.300 -0.226 0.000 0.850 63 V CB 1.303 32.862 31.823 -0.438 0.000 0.987 63 V HN 0.726 nan 8.190 nan 0.000 0.436 64 A N 6.742 129.512 122.820 -0.084 0.000 2.309 64 A HA 0.764 5.084 4.320 0.000 0.000 0.290 64 A C -0.387 177.205 177.584 0.014 0.000 1.206 64 A CA -0.188 51.827 52.037 -0.036 0.000 0.850 64 A CB -0.057 18.921 19.000 -0.037 0.000 1.118 64 A HN 0.792 nan 8.150 nan 0.000 0.523 65 I N 2.955 123.561 120.570 0.060 0.000 2.404 65 I HA 0.303 4.473 4.170 0.000 0.000 0.293 65 I C -0.649 175.530 176.117 0.104 0.000 0.992 65 I CA -0.606 60.770 61.300 0.126 0.000 1.149 65 I CB 1.807 39.935 38.000 0.215 0.000 1.315 65 I HN 0.602 nan 8.210 nan 0.000 0.446 66 D N 6.764 127.226 120.400 0.103 0.000 2.449 66 D HA 0.306 4.946 4.640 0.000 0.000 0.250 66 D C -1.910 174.441 176.300 0.085 0.000 1.050 66 D CA -1.563 52.484 54.000 0.079 0.000 1.024 66 D CB 1.263 42.101 40.800 0.062 0.000 1.218 66 D HN 0.169 nan 8.370 nan 0.000 0.566 67 P HA -0.045 nan 4.420 nan 0.000 0.226 67 P C 0.676 178.015 177.300 0.065 0.000 1.146 67 P CA 0.922 64.064 63.100 0.069 0.000 0.773 67 P CB 0.176 31.910 31.700 0.058 0.000 0.772 68 A N -1.107 121.752 122.820 0.064 0.000 2.238 68 A HA 0.071 4.391 4.320 0.000 0.000 0.208 68 A C 0.922 178.546 177.584 0.065 0.000 1.177 68 A CA 0.196 52.267 52.037 0.057 0.000 0.804 68 A CB -0.692 18.339 19.000 0.051 0.000 0.823 68 A HN 0.005 nan 8.150 nan 0.000 0.482 69 V N 1.397 121.363 119.914 0.087 0.000 2.715 69 V HA 0.121 4.241 4.120 0.000 0.000 0.299 69 V C 0.844 176.971 176.094 0.055 0.000 1.054 69 V CA -0.186 62.167 62.300 0.088 0.000 1.077 69 V CB 1.207 33.123 31.823 0.155 0.000 0.972 69 V HN 0.421 nan 8.190 nan 0.000 0.484 70 S N 2.742 118.454 115.700 0.020 0.000 2.584 70 S HA 0.115 4.585 4.470 0.000 0.000 0.270 70 S C 0.513 175.122 174.600 0.016 0.000 1.346 70 S CA -0.441 57.765 58.200 0.009 0.000 1.018 70 S CB 0.438 63.628 63.200 -0.017 0.000 0.899 70 S HN 0.881 nan 8.310 nan 0.000 0.542 71 T N 3.966 118.532 114.554 0.021 0.000 2.923 71 T HA -0.035 4.315 4.350 0.000 0.000 0.309 71 T C 0.339 175.038 174.700 -0.002 0.000 1.059 71 T CA 0.446 62.561 62.100 0.026 0.000 1.133 71 T CB -0.344 68.529 68.868 0.008 0.000 1.053 71 T HN 0.682 nan 8.240 nan 0.000 0.530 72 N N 0.957 119.663 118.700 0.010 0.000 2.648 72 N HA -0.107 4.633 4.740 0.000 0.000 0.265 72 N C -2.848 172.632 175.510 -0.049 0.000 1.100 72 N CA -0.042 52.991 53.050 -0.029 0.000 0.715 72 N CB -1.048 37.408 38.487 -0.053 0.000 0.881 72 N HN 0.394 nan 8.380 nan 0.000 0.548 73 P HA 0.030 nan 4.420 nan 0.000 0.265 73 P C -0.421 176.713 177.300 -0.276 0.000 1.193 73 P CA 0.355 63.352 63.100 -0.172 0.000 0.765 73 P CB 0.341 32.025 31.700 -0.026 0.000 0.823 74 Y N 3.547 123.439 120.300 -0.681 0.000 2.391 74 Y HA 0.627 5.177 4.550 0.000 0.000 0.341 74 Y C -1.542 173.812 175.900 -0.909 0.000 0.965 74 Y CA -0.964 56.802 58.100 -0.558 0.000 1.067 74 Y CB 1.184 39.466 38.460 -0.297 0.000 1.199 74 Y HN 0.195 nan 8.280 nan 0.000 0.450 75 F N 4.332 123.878 119.950 -0.674 0.000 2.556 75 F HA 0.441 4.968 4.527 0.000 0.000 0.314 75 F C -0.504 174.991 175.800 -0.509 0.000 1.106 75 F CA -0.833 56.912 58.000 -0.426 0.000 0.911 75 F CB 2.190 41.029 39.000 -0.268 0.000 1.190 75 F HN 0.483 nan 8.300 nan 0.000 0.448 76 E N 3.826 123.983 120.200 -0.071 0.000 2.266 76 E HA 0.716 5.066 4.350 0.000 0.000 0.268 76 E C -1.659 175.038 176.600 0.161 0.000 0.879 76 E CA -0.593 55.723 56.400 -0.140 0.000 0.762 76 E CB 2.222 31.869 29.700 -0.089 0.000 1.199 76 E HN 0.497 nan 8.360 nan 0.000 0.422 77 F N 0.150 120.123 119.950 0.038 0.000 2.926 77 F HA 0.506 5.033 4.527 0.000 0.000 0.321 77 F C -1.794 174.038 175.800 0.053 0.000 1.168 77 F CA -1.172 56.863 58.000 0.059 0.000 0.890 77 F CB 0.981 40.029 39.000 0.081 0.000 1.357 77 F HN 0.119 nan 8.300 nan 0.000 0.468 78 D N 1.237 121.783 120.400 0.244 0.000 2.649 78 D HA 0.599 5.239 4.640 0.000 0.000 0.249 78 D C -1.023 175.409 176.300 0.219 0.000 1.112 78 D CA -0.252 53.825 54.000 0.130 0.000 0.850 78 D CB 2.157 43.016 40.800 0.099 0.000 1.399 78 D HN 0.942 nan 8.370 nan 0.000 0.503 79 A N 1.961 124.901 122.820 0.200 0.000 2.337 79 A HA 0.491 4.811 4.320 0.000 0.000 0.329 79 A C -0.101 177.591 177.584 0.180 0.000 1.146 79 A CA -0.787 51.406 52.037 0.261 0.000 0.800 79 A CB 1.301 20.584 19.000 0.472 0.000 1.220 79 A HN 0.409 nan 8.150 nan 0.000 0.472 80 K N 2.066 122.543 120.400 0.129 0.000 2.248 80 K HA 0.494 4.814 4.320 0.000 0.000 0.281 80 K C -1.304 175.332 176.600 0.059 0.000 1.054 80 K CA -0.300 56.036 56.287 0.080 0.000 0.903 80 K CB 0.803 33.332 32.500 0.049 0.000 1.077 80 K HN 0.384 nan 8.250 nan 0.000 0.474 81 V N 5.503 125.451 119.914 0.056 0.000 2.270 81 V HA 0.072 4.192 4.120 0.000 0.000 0.263 81 V C 0.070 176.163 176.094 -0.000 0.000 1.066 81 V CA -0.440 61.872 62.300 0.019 0.000 0.857 81 V CB 0.867 32.724 31.823 0.055 0.000 1.099 81 V HN 0.866 nan 8.190 nan 0.000 0.476 82 D N 3.204 123.591 120.400 -0.022 0.000 2.333 82 D HA 0.344 4.984 4.640 0.000 0.000 0.208 82 D C 0.737 177.021 176.300 -0.026 0.000 0.984 82 D CA 0.929 54.918 54.000 -0.019 0.000 0.873 82 D CB 1.190 41.977 40.800 -0.022 0.000 0.935 82 D HN 0.658 nan 8.370 nan 0.000 0.521 83 A N -0.200 122.594 122.820 -0.043 0.000 2.605 83 A HA 0.660 4.980 4.320 0.000 0.000 0.294 83 A C -0.979 176.567 177.584 -0.064 0.000 1.062 83 A CA -0.389 51.620 52.037 -0.046 0.000 0.682 83 A CB 0.971 19.942 19.000 -0.048 0.000 1.278 83 A HN 0.021 nan 8.150 nan 0.000 0.410 84 A N -0.161 122.630 122.820 -0.048 0.000 2.406 84 A HA 0.779 5.099 4.320 0.000 0.000 0.243 84 A C 1.080 178.620 177.584 -0.073 0.000 1.082 84 A CA 1.140 53.148 52.037 -0.049 0.000 0.786 84 A CB 0.085 19.070 19.000 -0.024 0.000 1.029 84 A HN 2.823 nan 8.150 nan 0.000 0.495 85 G N 0.146 108.898 108.800 -0.078 0.000 2.458 85 G HA2 0.427 4.387 3.960 0.000 0.000 0.066 85 G HA3 0.427 4.387 3.960 0.000 0.000 0.066 85 G C -0.794 174.054 174.900 -0.086 0.000 0.986 85 G CA 0.138 45.188 45.100 -0.083 0.000 1.131 85 G HN 1.482 nan 8.290 nan 0.000 0.453 86 E N -0.694 119.420 120.200 -0.143 0.000 2.372 86 E HA 0.631 4.981 4.350 0.000 0.000 0.279 86 E C -1.755 174.722 176.600 -0.205 0.000 0.946 86 E CA -0.984 55.361 56.400 -0.092 0.000 0.769 86 E CB 1.814 31.520 29.700 0.010 0.000 1.230 86 E HN 0.258 nan 8.360 nan 0.000 0.442 87 F N 1.420 121.359 119.950 -0.018 0.000 2.396 87 F HA 0.371 4.898 4.527 0.000 0.000 0.343 87 F C 0.631 176.314 175.800 -0.196 0.000 1.104 87 F CA -0.303 57.594 58.000 -0.172 0.000 1.161 87 F CB 1.395 40.289 39.000 -0.177 0.000 1.146 87 F HN 0.352 nan 8.300 nan 0.000 0.522 88 K N 3.925 124.218 120.400 -0.178 0.000 2.413 88 K HA 0.519 4.839 4.320 0.000 0.000 0.257 88 K C -1.810 174.558 176.600 -0.388 0.000 0.946 88 K CA -0.464 55.745 56.287 -0.130 0.000 0.823 88 K CB 0.797 33.249 32.500 -0.080 0.000 1.109 88 K HN 0.435 nan 8.250 nan 0.000 0.427 89 F N 1.864 121.803 119.950 -0.018 0.000 2.458 89 F HA 0.388 4.915 4.527 0.000 0.000 0.336 89 F C 0.000 175.631 175.800 -0.282 0.000 1.114 89 F CA -0.524 57.323 58.000 -0.256 0.000 0.987 89 F CB 2.384 41.307 39.000 -0.128 0.000 1.130 89 F HN 0.304 nan 8.300 nan 0.000 0.458 90 T N 2.705 117.021 114.554 -0.396 0.000 2.881 90 T HA 0.344 4.694 4.350 0.000 0.000 0.290 90 T C -1.283 173.288 174.700 -0.214 0.000 1.000 90 T CA -0.740 61.236 62.100 -0.207 0.000 0.978 90 T CB 1.072 69.772 68.868 -0.279 0.000 0.997 90 T HN 0.431 nan 8.240 nan 0.000 0.443 91 W N 2.463 123.779 121.300 0.028 0.000 2.656 91 W HA 0.449 5.109 4.660 0.000 0.000 0.327 91 W C -1.323 175.126 176.519 -0.117 0.000 1.041 91 W CA -0.942 56.506 57.345 0.172 0.000 1.229 91 W CB 1.440 31.150 29.460 0.416 0.000 1.397 91 W HN 0.622 nan 8.180 nan 0.000 0.479 92 Y N 1.773 122.240 120.300 0.277 0.000 2.331 92 Y HA 0.133 4.683 4.550 0.000 0.000 0.338 92 Y C 0.510 176.465 175.900 0.093 0.000 0.976 92 Y CA -0.329 57.827 58.100 0.094 0.000 1.137 92 Y CB 0.932 39.419 38.460 0.045 0.000 1.172 92 Y HN 0.189 nan 8.280 nan 0.000 0.478 93 D N 2.227 122.701 120.400 0.123 0.000 2.210 93 D HA 0.038 4.678 4.640 0.000 0.000 0.249 93 D C 0.396 176.775 176.300 0.132 0.000 1.062 93 D CA -0.089 53.999 54.000 0.146 0.000 0.891 93 D CB 1.427 42.321 40.800 0.156 0.000 1.186 93 D HN 0.643 nan 8.370 nan 0.000 0.432 94 D N 1.185 121.664 120.400 0.131 0.000 2.203 94 D HA -0.206 4.434 4.640 0.000 0.000 0.199 94 D C 1.222 177.580 176.300 0.098 0.000 0.997 94 D CA 1.078 55.142 54.000 0.106 0.000 0.863 94 D CB 0.073 40.937 40.800 0.107 0.000 0.928 94 D HN 0.600 nan 8.370 nan 0.000 0.458 95 D N -1.268 119.203 120.400 0.119 0.000 2.349 95 D HA 0.057 4.697 4.640 0.000 0.000 0.224 95 D C 1.532 177.871 176.300 0.066 0.000 1.029 95 D CA 1.032 55.089 54.000 0.096 0.000 0.879 95 D CB 0.029 40.900 40.800 0.118 0.000 0.906 95 D HN 0.259 nan 8.370 nan 0.000 0.528 96 G N -0.639 108.195 108.800 0.056 0.000 2.232 96 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 96 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 96 G C 0.412 175.302 174.900 -0.018 0.000 0.996 96 G CA 0.133 45.252 45.100 0.032 0.000 0.626 96 G HN 0.421 nan 8.290 nan 0.000 0.509 97 S N -0.365 115.292 115.700 -0.070 0.000 2.579 97 S HA 0.523 4.993 4.470 0.000 0.000 0.275 97 S C 0.228 174.554 174.600 -0.455 0.000 1.345 97 S CA 0.228 58.282 58.200 -0.245 0.000 1.031 97 S CB 2.069 65.102 63.200 -0.279 0.000 0.892 97 S HN 0.900 nan 8.310 nan 0.000 0.529 98 V N 3.091 122.698 119.914 -0.512 0.000 2.525 98 V HA 0.388 4.508 4.120 0.000 0.000 0.299 98 V C -1.482 174.344 176.094 -0.447 0.000 1.034 98 V CA -0.748 61.252 62.300 -0.501 0.000 0.863 98 V CB 0.997 32.640 31.823 -0.299 0.000 0.999 98 V HN 0.773 nan 8.190 nan 0.000 0.423 99 Y N 2.101 122.450 120.300 0.081 0.000 2.387 99 Y HA 0.729 5.279 4.550 0.000 0.000 0.336 99 Y C 0.442 176.538 175.900 0.327 0.000 1.067 99 Y CA -1.024 57.173 58.100 0.162 0.000 1.114 99 Y CB 1.419 39.937 38.460 0.097 0.000 1.208 99 Y HN 0.573 nan 8.280 nan 0.000 0.458 100 E N 1.129 121.593 120.200 0.439 0.000 2.367 100 E HA 0.409 4.759 4.350 0.000 0.000 0.273 100 E C -1.788 175.083 176.600 0.452 0.000 0.903 100 E CA -1.022 55.631 56.400 0.422 0.000 0.764 100 E CB 3.018 32.846 29.700 0.214 0.000 1.252 100 E HN 0.485 nan 8.360 nan 0.000 0.446 101 D N 0.693 121.407 120.400 0.524 0.000 2.859 101 D HA 0.431 5.071 4.640 0.000 0.000 0.223 101 D C -1.696 174.888 176.300 0.474 0.000 1.218 101 D CA -0.483 53.785 54.000 0.446 0.000 0.850 101 D CB 2.258 43.338 40.800 0.468 0.000 1.656 101 D HN 0.125 nan 8.370 nan 0.000 0.484 102 V N 3.401 123.522 119.914 0.345 0.000 2.656 102 V HA 0.561 4.681 4.120 0.000 0.000 0.307 102 V C -0.440 175.843 176.094 0.316 0.000 1.051 102 V CA -0.723 61.769 62.300 0.321 0.000 0.893 102 V CB 2.126 34.063 31.823 0.191 0.000 0.999 102 V HN 0.376 nan 8.190 nan 0.000 0.426 103 K N 4.901 125.532 120.400 0.385 0.000 2.471 103 K HA 0.508 4.828 4.320 0.000 0.000 0.252 103 K C -2.894 173.889 176.600 0.304 0.000 0.938 103 K CA -1.795 54.697 56.287 0.342 0.000 0.796 103 K CB 2.979 35.740 32.500 0.435 0.000 1.161 103 K HN 0.354 nan 8.250 nan 0.000 0.425 104 P HA 0.350 nan 4.420 nan 0.000 0.274 104 P C -0.561 176.844 177.300 0.175 0.000 1.231 104 P CA -0.481 62.705 63.100 0.144 0.000 0.790 104 P CB 1.233 32.992 31.700 0.097 0.000 0.951 105 I N 0.533 121.168 120.570 0.110 0.000 2.607 105 I HA 0.604 4.774 4.170 0.000 0.000 0.290 105 I C -1.161 174.981 176.117 0.042 0.000 1.129 105 I CA -0.890 60.478 61.300 0.113 0.000 1.042 105 I CB 1.965 40.074 38.000 0.182 0.000 1.242 105 I HN 0.395 nan 8.210 nan 0.000 0.421 106 A N 6.282 129.132 122.820 0.051 0.000 2.294 106 A HA 0.806 5.126 4.320 0.000 0.000 0.330 106 A C -0.821 176.778 177.584 0.025 0.000 1.133 106 A CA -0.538 51.516 52.037 0.028 0.000 0.836 106 A CB 1.453 20.472 19.000 0.032 0.000 1.190 106 A HN 0.733 nan 8.150 nan 0.000 0.492 107 V N -0.824 119.098 119.914 0.013 0.000 2.532 107 V HA 0.761 4.882 4.120 0.000 0.000 0.295 107 V C 0.773 176.876 176.094 0.015 0.000 1.041 107 V CA -0.519 61.788 62.300 0.013 0.000 0.926 107 V CB -0.044 31.780 31.823 0.003 0.000 0.992 107 V HN 2.624 nan 8.190 nan 0.000 0.457 108 A N 0.000 122.830 122.820 0.017 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.046 52.037 0.015 0.000 0.836 108 A CB 0.000 19.007 19.000 0.012 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486