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 1zw6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE XLLDILDTAG GEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 T N 1.695 116.191 114.554 -0.097 0.000 2.916 2 T HA 0.256 4.607 4.350 0.001 0.000 0.303 2 T C -0.486 174.058 174.700 -0.260 0.000 1.025 2 T CA 0.038 62.008 62.100 -0.216 0.000 1.142 2 T CB 0.572 69.272 68.868 -0.281 0.000 0.947 2 T HN 0.588 nan 8.240 nan 0.000 0.544 3 E N 1.699 121.704 120.200 -0.325 0.000 2.183 3 E HA 0.356 4.706 4.350 0.001 0.000 0.271 3 E C -1.509 174.853 176.600 -0.397 0.000 0.919 3 E CA -0.772 55.487 56.400 -0.234 0.000 0.781 3 E CB 0.811 30.440 29.700 -0.118 0.000 1.140 3 E HN 0.578 nan 8.360 nan 0.000 0.402 4 Y N 2.730 123.021 120.300 -0.014 0.000 2.334 4 Y HA 0.302 4.852 4.550 0.001 0.000 0.336 4 Y C -0.225 175.663 175.900 -0.019 0.000 0.960 4 Y CA -0.835 57.255 58.100 -0.016 0.000 1.164 4 Y CB 1.559 40.014 38.460 -0.009 0.000 1.155 4 Y HN 0.257 nan 8.280 nan 0.000 0.478 5 K N 5.590 126.036 120.400 0.076 0.000 2.250 5 K HA 0.445 4.765 4.320 0.001 0.000 0.280 5 K C -0.988 175.587 176.600 -0.041 0.000 1.098 5 K CA -0.167 56.127 56.287 0.012 0.000 0.916 5 K CB 0.612 33.097 32.500 -0.024 0.000 1.209 5 K HN 0.564 nan 8.250 nan 0.000 0.461 6 L N 2.852 124.067 121.223 -0.013 0.000 2.331 6 L HA 0.579 4.919 4.340 0.001 0.000 0.275 6 L C -0.302 176.504 176.870 -0.107 0.000 1.022 6 L CA -1.315 53.490 54.840 -0.059 0.000 0.812 6 L CB 1.633 43.750 42.059 0.096 0.000 1.257 6 L HN 0.193 nan 8.230 nan 0.000 0.435 7 V N 2.688 122.451 119.914 -0.252 0.000 2.638 7 V HA 0.412 4.532 4.120 0.001 0.000 0.306 7 V C -0.279 175.812 176.094 -0.006 0.000 1.052 7 V CA -0.676 61.530 62.300 -0.156 0.000 0.885 7 V CB 2.423 34.042 31.823 -0.341 0.000 0.999 7 V HN 0.431 nan 8.190 nan 0.000 0.424 8 V N 5.466 125.423 119.914 0.072 0.000 2.347 8 V HA 0.696 4.816 4.120 0.001 0.000 0.280 8 V C -0.054 176.081 176.094 0.070 0.000 1.021 8 V CA -0.439 61.900 62.300 0.064 0.000 0.847 8 V CB 1.494 33.362 31.823 0.075 0.000 0.990 8 V HN 0.784 nan 8.190 nan 0.000 0.444 9 V N 1.912 121.855 119.914 0.047 0.000 3.102 9 V HA 1.167 5.287 4.120 0.001 0.000 0.312 9 V C 0.015 175.940 176.094 -0.282 0.000 1.135 9 V CA -0.086 62.195 62.300 -0.032 0.000 1.022 9 V CB 1.682 33.580 31.823 0.125 0.000 1.056 9 V HN 1.532 nan 8.190 nan 0.000 0.436 10 G N -0.086 108.264 108.800 -0.750 0.000 2.347 10 G HA2 0.598 4.559 3.960 0.001 0.000 0.321 10 G HA3 0.598 4.559 3.960 0.001 0.000 0.321 10 G C -0.344 174.164 174.900 -0.654 0.000 1.412 10 G CA -0.051 44.478 45.100 -0.952 0.000 0.990 10 G HN 2.092 nan 8.290 nan 0.000 0.637 11 A N -0.506 122.140 122.820 -0.290 0.000 2.492 11 A HA 0.651 4.971 4.320 0.001 0.000 0.236 11 A C 1.424 179.044 177.584 0.061 0.000 1.078 11 A CA 1.025 53.105 52.037 0.071 0.000 0.773 11 A CB -0.076 19.020 19.000 0.160 0.000 1.023 11 A HN 2.421 nan 8.150 nan 0.000 0.504 12 G N -0.911 107.970 108.800 0.135 0.000 2.305 12 G HA2 0.506 4.467 3.960 0.001 0.000 0.243 12 G HA3 0.506 4.467 3.960 0.001 0.000 0.243 12 G C 1.213 176.139 174.900 0.044 0.000 1.288 12 G CA 0.494 45.676 45.100 0.138 0.000 0.901 12 G HN 2.354 nan 8.290 nan 0.000 0.516 13 G N 0.049 108.821 108.800 -0.048 0.000 2.179 13 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 13 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 13 G C 1.224 176.022 174.900 -0.170 0.000 0.977 13 G CA 0.844 45.757 45.100 -0.311 0.000 0.641 13 G HN 1.960 nan 8.290 nan 0.000 0.533 14 V N -2.376 117.496 119.914 -0.069 0.000 3.041 14 V HA 0.536 4.656 4.120 0.001 0.000 0.260 14 V C 1.902 177.965 176.094 -0.052 0.000 1.105 14 V CA 1.676 63.950 62.300 -0.042 0.000 1.125 14 V CB -0.117 31.698 31.823 -0.012 0.000 0.730 14 V HN 2.252 nan 8.190 nan 0.000 0.479 15 G N 0.171 108.944 108.800 -0.045 0.000 2.145 15 G HA2 -0.193 3.767 3.960 0.001 0.000 0.145 15 G HA3 -0.193 3.767 3.960 0.001 0.000 0.145 15 G C 0.521 175.418 174.900 -0.004 0.000 1.017 15 G CA 0.240 45.331 45.100 -0.015 0.000 0.682 15 G HN 0.466 nan 8.290 nan 0.000 0.504 16 K N 0.514 120.910 120.400 -0.006 0.000 2.032 16 K HA -0.074 4.247 4.320 0.001 0.000 0.209 16 K C 2.590 179.207 176.600 0.028 0.000 1.048 16 K CA 1.831 58.124 56.287 0.009 0.000 0.927 16 K CB -0.239 32.264 32.500 0.006 0.000 0.712 16 K HN 0.313 nan 8.250 nan 0.000 0.441 17 S N 0.801 116.516 115.700 0.025 0.000 2.368 17 S HA -0.100 4.370 4.470 0.001 0.000 0.224 17 S C 2.174 176.747 174.600 -0.045 0.000 1.029 17 S CA 1.097 59.301 58.200 0.008 0.000 0.988 17 S CB -0.219 63.006 63.200 0.042 0.000 0.838 17 S HN 0.437 nan 8.310 nan 0.000 0.462 18 A N 1.503 124.310 122.820 -0.022 0.000 1.902 18 A HA -0.024 4.296 4.320 0.001 0.000 0.217 18 A C 2.119 179.702 177.584 -0.001 0.000 1.181 18 A CA 1.149 53.173 52.037 -0.022 0.000 0.623 18 A CB -0.753 18.287 19.000 0.066 0.000 0.818 18 A HN 0.438 nan 8.150 nan 0.000 0.443 19 L N -0.832 120.410 121.223 0.032 0.000 2.017 19 L HA -0.178 4.163 4.340 0.001 0.000 0.208 19 L C 2.841 179.740 176.870 0.049 0.000 1.073 19 L CA 1.892 56.783 54.840 0.085 0.000 0.745 19 L CB -0.852 41.286 42.059 0.132 0.000 0.894 19 L HN 0.356 nan 8.230 nan 0.000 0.432 20 T N -0.024 114.519 114.554 -0.018 0.000 2.746 20 T HA -0.130 4.220 4.350 0.001 0.000 0.267 20 T C 1.882 176.282 174.700 -0.500 0.000 1.039 20 T CA 1.318 63.258 62.100 -0.267 0.000 1.142 20 T CB -0.192 68.516 68.868 -0.265 0.000 0.866 20 T HN 0.190 nan 8.240 nan 0.000 0.444 21 I N 0.856 121.163 120.570 -0.439 0.000 2.315 21 I HA -0.158 4.013 4.170 0.001 0.000 0.248 21 I C 2.784 178.665 176.117 -0.392 0.000 1.117 21 I CA 1.012 62.032 61.300 -0.466 0.000 1.404 21 I CB -0.305 37.461 38.000 -0.390 0.000 1.071 21 I HN 0.163 nan 8.210 nan 0.000 0.419 22 Q N 1.210 120.848 119.800 -0.270 0.000 2.084 22 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 22 Q C 2.085 177.968 176.000 -0.195 0.000 0.978 22 Q CA 1.787 57.479 55.803 -0.185 0.000 0.844 22 Q CB -0.449 28.248 28.738 -0.069 0.000 0.898 22 Q HN 0.447 nan 8.270 nan 0.000 0.426 23 L N -0.500 120.567 121.223 -0.261 0.000 1.989 23 L HA -0.144 4.197 4.340 0.001 0.000 0.211 23 L C 1.908 178.616 176.870 -0.269 0.000 1.071 23 L CA 1.645 56.289 54.840 -0.327 0.000 0.749 23 L CB -0.380 41.285 42.059 -0.657 0.000 0.890 23 L HN 0.306 nan 8.230 nan 0.000 0.431 24 I N -1.125 119.262 120.570 -0.305 0.000 2.480 24 I HA -0.106 4.064 4.170 0.001 0.000 0.251 24 I C 1.963 178.021 176.117 -0.098 0.000 1.124 24 I CA 1.142 62.322 61.300 -0.200 0.000 1.444 24 I CB -0.883 36.974 38.000 -0.238 0.000 1.098 24 I HN 0.481 nan 8.210 nan 0.000 0.428 25 Q N -0.062 119.669 119.800 -0.114 0.000 2.214 25 Q HA 0.187 4.527 4.340 0.001 0.000 0.229 25 Q C -0.318 175.731 176.000 0.080 0.000 0.835 25 Q CA -0.157 55.657 55.803 0.018 0.000 0.953 25 Q CB 0.780 29.570 28.738 0.086 0.000 1.131 25 Q HN 0.353 nan 8.270 nan 0.000 0.501 26 N N 1.652 120.333 118.700 -0.031 0.000 2.758 26 N HA -0.172 4.568 4.740 0.001 0.000 0.248 26 N C -0.961 174.619 175.510 0.117 0.000 1.076 26 N CA 1.570 54.630 53.050 0.016 0.000 0.696 26 N CB -1.565 36.940 38.487 0.031 0.000 0.979 26 N HN 0.631 nan 8.380 nan 0.000 0.550 27 H N -3.349 115.729 119.070 0.013 0.000 3.017 27 H HA 0.637 5.194 4.556 0.001 0.000 0.346 27 H C -1.386 174.008 175.328 0.110 0.000 1.286 27 H CA -1.064 55.016 56.048 0.053 0.000 1.120 27 H CB 0.556 30.337 29.762 0.031 0.000 1.860 27 H HN -0.049 nan 8.280 nan 0.000 0.542 28 F N 2.230 122.201 119.950 0.036 0.000 2.415 28 F HA 0.515 5.042 4.527 0.001 0.000 0.348 28 F C -1.051 174.786 175.800 0.062 0.000 1.119 28 F CA -1.121 56.869 58.000 -0.017 0.000 1.069 28 F CB 1.206 40.206 39.000 0.000 0.000 1.124 28 F HN 0.477 nan 8.300 nan 0.000 0.472 29 V N 7.523 127.086 119.914 -0.585 0.000 2.389 29 V HA 0.090 4.210 4.120 0.001 0.000 0.264 29 V C 0.117 175.596 176.094 -1.025 0.000 1.049 29 V CA -0.050 61.934 62.300 -0.527 0.000 0.932 29 V CB 0.804 32.470 31.823 -0.263 0.000 1.011 29 V HN 0.756 nan 8.190 nan 0.000 0.475 30 D N 2.051 122.038 120.400 -0.688 0.000 2.213 30 D HA -0.039 4.602 4.640 0.001 0.000 0.205 30 D C 1.117 177.301 176.300 -0.194 0.000 0.961 30 D CA 0.567 54.281 54.000 -0.476 0.000 0.853 30 D CB 0.316 41.045 40.800 -0.118 0.000 0.967 30 D HN 0.837 nan 8.370 nan 0.000 0.496 31 E N 0.045 120.170 120.200 -0.124 0.000 2.345 31 E HA 0.056 4.407 4.350 0.001 0.000 0.259 31 E C -0.889 175.749 176.600 0.063 0.000 1.117 31 E CA -0.716 55.677 56.400 -0.011 0.000 0.913 31 E CB 0.715 30.411 29.700 -0.006 0.000 1.057 31 E HN 0.005 nan 8.360 nan 0.000 0.432 32 Y N 1.499 121.770 120.300 -0.049 0.000 2.402 32 Y HA 0.276 4.826 4.550 0.001 0.000 0.332 32 Y C -1.360 174.526 175.900 -0.023 0.000 0.960 32 Y CA -1.684 56.396 58.100 -0.033 0.000 1.228 32 Y CB 0.834 39.287 38.460 -0.011 0.000 1.120 32 Y HN 0.463 nan 8.280 nan 0.000 0.491 33 D N 8.729 129.069 120.400 -0.101 0.000 2.453 33 D HA 0.264 4.905 4.640 0.001 0.000 0.238 33 D C -2.557 173.566 176.300 -0.294 0.000 1.088 33 D CA -1.190 52.666 54.000 -0.241 0.000 0.854 33 D CB 1.732 42.474 40.800 -0.098 0.000 1.076 33 D HN 0.366 nan 8.370 nan 0.000 0.533 34 P HA 0.035 nan 4.420 nan 0.000 0.266 34 P C -0.220 176.988 177.300 -0.153 0.000 1.195 34 P CA 0.145 63.072 63.100 -0.288 0.000 0.768 34 P CB 0.612 32.141 31.700 -0.284 0.000 0.838 35 T N 3.258 117.746 114.554 -0.111 0.000 2.882 35 T HA 0.247 4.598 4.350 0.001 0.000 0.287 35 T C 1.386 175.946 174.700 -0.232 0.000 0.992 35 T CA -0.429 61.599 62.100 -0.121 0.000 1.076 35 T CB 0.729 69.560 68.868 -0.062 0.000 0.961 35 T HN 0.148 nan 8.240 nan 0.000 0.490 36 I N 0.741 121.186 120.570 -0.208 0.000 2.594 36 I HA 0.249 4.419 4.170 0.001 0.000 0.237 36 I C 0.990 176.945 176.117 -0.270 0.000 1.071 36 I CA 0.942 62.082 61.300 -0.266 0.000 1.427 36 I CB -0.225 37.680 38.000 -0.158 0.000 1.218 36 I HN 0.606 nan 8.210 nan 0.000 0.444 37 E N 1.694 121.755 120.200 -0.231 0.000 2.428 37 E HA 0.197 4.547 4.350 0.001 0.000 0.307 37 E C -1.940 174.553 176.600 -0.177 0.000 0.902 37 E CA -0.218 56.025 56.400 -0.260 0.000 0.799 37 E CB 1.543 30.927 29.700 -0.526 0.000 1.351 37 E HN 0.087 nan 8.360 nan 0.000 0.392 38 D N 1.544 121.878 120.400 -0.110 0.000 2.457 38 D HA 0.518 5.158 4.640 0.001 0.000 0.240 38 D C -0.836 175.398 176.300 -0.110 0.000 1.041 38 D CA -0.457 53.464 54.000 -0.132 0.000 0.861 38 D CB 2.121 42.856 40.800 -0.109 0.000 1.394 38 D HN 0.170 nan 8.370 nan 0.000 0.473 39 S N 0.477 116.036 115.700 -0.235 0.000 2.542 39 S HA 0.649 5.119 4.470 0.001 0.000 0.293 39 S C -1.250 173.125 174.600 -0.374 0.000 1.089 39 S CA -0.629 57.485 58.200 -0.144 0.000 0.961 39 S CB 1.088 64.244 63.200 -0.073 0.000 1.062 39 S HN 0.280 nan 8.310 nan 0.000 0.483 40 Y N 0.717 121.007 120.300 -0.016 0.000 2.477 40 Y HA 0.612 5.162 4.550 0.001 0.000 0.347 40 Y C 0.211 176.098 175.900 -0.021 0.000 0.981 40 Y CA -0.954 57.132 58.100 -0.024 0.000 1.033 40 Y CB 1.740 40.173 38.460 -0.044 0.000 1.245 40 Y HN 0.408 nan 8.280 nan 0.000 0.455 41 R N 2.202 122.773 120.500 0.119 0.000 2.575 41 R HA 0.641 4.981 4.340 0.001 0.000 0.293 41 R C -1.480 174.855 176.300 0.058 0.000 0.983 41 R CA -1.144 54.997 56.100 0.068 0.000 0.887 41 R CB 2.689 33.010 30.300 0.034 0.000 1.184 41 R HN 0.615 nan 8.270 nan 0.000 0.445 42 K N 1.627 122.052 120.400 0.042 0.000 2.557 42 K HA 0.132 4.452 4.320 0.001 0.000 0.261 42 K C -1.590 175.026 176.600 0.027 0.000 0.932 42 K CA -0.626 55.679 56.287 0.030 0.000 0.829 42 K CB 2.553 35.064 32.500 0.019 0.000 1.358 42 K HN 0.519 nan 8.250 nan 0.000 0.430 43 Q N 3.104 122.917 119.800 0.023 0.000 2.286 43 Q HA 0.438 4.779 4.340 0.001 0.000 0.257 43 Q C -0.816 175.196 176.000 0.020 0.000 0.941 43 Q CA -0.600 55.215 55.803 0.021 0.000 0.912 43 Q CB 1.096 29.843 28.738 0.015 0.000 1.192 43 Q HN 0.464 nan 8.270 nan 0.000 0.410 44 V N 0.549 120.472 119.914 0.015 0.000 3.130 44 V HA 0.710 4.830 4.120 0.001 0.000 0.310 44 V C -0.989 175.090 176.094 -0.025 0.000 1.158 44 V CA -0.990 61.314 62.300 0.006 0.000 1.029 44 V CB 2.032 33.864 31.823 0.015 0.000 1.057 44 V HN 0.464 nan 8.190 nan 0.000 0.436 45 V N 2.788 122.680 119.914 -0.036 0.000 2.384 45 V HA 0.582 4.702 4.120 0.001 0.000 0.287 45 V C -0.311 175.693 176.094 -0.150 0.000 1.020 45 V CA -0.211 62.054 62.300 -0.059 0.000 0.850 45 V CB 1.157 32.968 31.823 -0.021 0.000 0.987 45 V HN 0.742 nan 8.190 nan 0.000 0.436 46 I N 3.877 124.324 120.570 -0.206 0.000 2.439 46 I HA 0.423 4.594 4.170 0.001 0.000 0.285 46 I C -0.252 175.761 176.117 -0.174 0.000 1.021 46 I CA -0.552 60.539 61.300 -0.348 0.000 1.091 46 I CB 1.781 39.428 38.000 -0.589 0.000 1.242 46 I HN 0.616 nan 8.210 nan 0.000 0.439 47 D N 5.351 125.685 120.400 -0.111 0.000 2.708 47 D HA -0.208 4.432 4.640 0.001 0.000 0.236 47 D C 1.144 177.426 176.300 -0.030 0.000 1.146 47 D CA 1.504 55.475 54.000 -0.048 0.000 0.662 47 D CB -0.906 39.867 40.800 -0.044 0.000 1.059 47 D HN 1.178 nan 8.370 nan 0.000 0.428 48 G N 0.159 108.942 108.800 -0.028 0.000 2.179 48 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 48 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 48 G C 0.088 174.983 174.900 -0.010 0.000 0.977 48 G CA 0.575 45.667 45.100 -0.013 0.000 0.641 48 G HN 0.609 nan 8.290 nan 0.000 0.533 49 E N 1.267 121.458 120.200 -0.015 0.000 2.146 49 E HA 0.542 4.892 4.350 0.001 0.000 0.282 49 E C 0.626 177.227 176.600 0.001 0.000 0.989 49 E CA -0.232 56.171 56.400 0.005 0.000 0.799 49 E CB 0.620 30.340 29.700 0.032 0.000 1.088 49 E HN 0.185 nan 8.360 nan 0.000 0.397 53 L N 4.123 125.397 121.223 0.086 0.000 2.276 53 L HA 0.504 4.845 4.340 0.001 0.000 0.286 53 L C -0.458 176.455 176.870 0.071 0.000 1.061 53 L CA -0.320 54.580 54.840 0.100 0.000 0.807 53 L CB 1.302 43.402 42.059 0.069 0.000 1.177 53 L HN 0.569 nan 8.230 nan 0.000 0.429 54 D N 5.322 125.767 120.400 0.075 0.000 2.440 54 D HA 0.401 5.041 4.640 0.001 0.000 0.239 54 D C -0.873 175.471 176.300 0.073 0.000 1.084 54 D CA -0.349 53.688 54.000 0.062 0.000 0.843 54 D CB 1.327 42.150 40.800 0.038 0.000 1.097 54 D HN 0.342 nan 8.370 nan 0.000 0.531 55 I N 4.086 124.717 120.570 0.101 0.000 2.362 55 I HA 0.227 4.397 4.170 0.001 0.000 0.289 55 I C -0.331 175.876 176.117 0.150 0.000 0.994 55 I CA -1.042 60.333 61.300 0.125 0.000 1.158 55 I CB 2.024 40.092 38.000 0.115 0.000 1.315 55 I HN 0.231 nan 8.210 nan 0.000 0.451 56 L N 6.575 127.860 121.223 0.104 0.000 2.264 56 L HA 0.430 4.771 4.340 0.001 0.000 0.289 56 L C -0.573 176.363 176.870 0.110 0.000 1.044 56 L CA 0.091 54.987 54.840 0.094 0.000 0.807 56 L CB 1.004 43.101 42.059 0.064 0.000 1.192 56 L HN 0.446 nan 8.230 nan 0.000 0.425 57 D N 3.149 123.626 120.400 0.128 0.000 2.329 57 D HA 0.379 5.019 4.640 0.001 0.000 0.232 57 D C -0.290 176.036 176.300 0.044 0.000 1.088 57 D CA -0.096 53.975 54.000 0.117 0.000 0.835 57 D CB 1.049 41.972 40.800 0.205 0.000 1.078 57 D HN 0.678 nan 8.370 nan 0.000 0.495 58 T N 0.397 114.971 114.554 0.034 0.000 2.936 58 T HA 0.755 5.106 4.350 0.001 0.000 0.282 58 T C 0.191 174.865 174.700 -0.042 0.000 1.003 58 T CA -1.012 61.088 62.100 -0.001 0.000 1.005 58 T CB 1.432 70.343 68.868 0.070 0.000 1.097 58 T HN 0.357 nan 8.240 nan 0.000 0.532 59 A N 0.684 123.436 122.820 -0.113 0.000 2.362 59 A HA 0.642 4.962 4.320 0.001 0.000 0.276 59 A C 0.828 178.402 177.584 -0.017 0.000 1.153 59 A CA -0.307 51.597 52.037 -0.220 0.000 0.813 59 A CB -0.510 18.083 19.000 -0.678 0.000 1.081 59 A HN 1.229 nan 8.150 nan 0.000 0.507 60 G N 0.692 109.515 108.800 0.039 0.000 2.415 60 G HA2 0.654 4.614 3.960 0.001 0.000 0.269 60 G HA3 0.654 4.614 3.960 0.001 0.000 0.269 60 G C 0.324 175.398 174.900 0.291 0.000 1.209 60 G CA 0.197 45.396 45.100 0.165 0.000 0.835 60 G HN 2.064 nan 8.290 nan 0.000 0.534 61 G N 0.655 109.696 108.800 0.402 0.000 2.528 61 G HA2 -0.055 3.905 3.960 0.001 0.000 0.681 61 G HA3 -0.055 3.905 3.960 0.001 0.000 0.681 61 G C 0.339 175.391 174.900 0.254 0.000 1.340 61 G CA 0.225 45.525 45.100 0.334 0.000 0.855 61 G HN 0.769 nan 8.290 nan 0.000 0.649 62 E N -0.058 120.222 120.200 0.133 0.000 2.171 62 E HA -0.176 4.175 4.350 0.001 0.000 0.197 62 E C 1.922 178.542 176.600 0.033 0.000 0.997 62 E CA 1.862 58.282 56.400 0.035 0.000 0.810 62 E CB 0.017 29.719 29.700 0.003 0.000 0.738 62 E HN 0.702 nan 8.360 nan 0.000 0.467 63 E N -0.924 119.294 120.200 0.030 0.000 2.268 63 E HA -0.172 4.179 4.350 0.001 0.000 0.195 63 E C 0.787 177.275 176.600 -0.186 0.000 0.995 63 E CA 0.706 57.046 56.400 -0.101 0.000 0.836 63 E CB 0.049 29.638 29.700 -0.185 0.000 0.763 63 E HN 0.431 nan 8.360 nan 0.000 0.491 64 Y N -0.518 119.819 120.300 0.062 0.000 2.524 64 Y HA 0.123 4.674 4.550 0.001 0.000 0.266 64 Y C 2.142 178.088 175.900 0.078 0.000 1.180 64 Y CA -0.145 57.998 58.100 0.071 0.000 1.244 64 Y CB 0.472 38.983 38.460 0.083 0.000 1.125 64 Y HN -0.061 nan 8.280 nan 0.000 0.524 65 S N 0.563 116.353 115.700 0.149 0.000 2.353 65 S HA -0.270 4.200 4.470 0.001 0.000 0.222 65 S C 2.441 177.102 174.600 0.102 0.000 1.035 65 S CA 1.596 59.855 58.200 0.098 0.000 1.025 65 S CB -0.295 62.914 63.200 0.015 0.000 0.902 65 S HN 0.528 nan 8.310 nan 0.000 0.440 66 A N 1.455 124.323 122.820 0.080 0.000 1.908 66 A HA -0.092 4.229 4.320 0.001 0.000 0.218 66 A C 2.284 179.947 177.584 0.131 0.000 1.181 66 A CA 1.894 53.976 52.037 0.076 0.000 0.627 66 A CB -0.779 18.248 19.000 0.046 0.000 0.818 66 A HN 0.706 nan 8.150 nan 0.000 0.445 67 M N -0.750 118.964 119.600 0.191 0.000 2.117 67 M HA -0.190 4.291 4.480 0.001 0.000 0.262 67 M C 2.251 178.776 176.300 0.375 0.000 1.065 67 M CA 1.746 57.224 55.300 0.297 0.000 1.114 67 M CB -0.174 32.628 32.600 0.337 0.000 1.361 67 M HN 0.371 nan 8.290 nan 0.000 0.408 68 R N 0.226 120.900 120.500 0.290 0.000 2.120 68 R HA -0.144 4.196 4.340 0.001 0.000 0.234 68 R C 1.677 178.127 176.300 0.249 0.000 1.123 68 R CA 1.475 57.746 56.100 0.286 0.000 0.975 68 R CB -0.566 29.871 30.300 0.229 0.000 0.866 68 R HN 0.490 nan 8.270 nan 0.000 0.446 69 D N 0.602 121.101 120.400 0.165 0.000 2.126 69 D HA -0.194 4.446 4.640 0.001 0.000 0.190 69 D C 2.060 178.409 176.300 0.082 0.000 1.001 69 D CA 1.324 55.383 54.000 0.099 0.000 0.841 69 D CB -0.072 40.760 40.800 0.053 0.000 0.949 69 D HN 0.148 nan 8.370 nan 0.000 0.446 70 Q N -0.500 119.318 119.800 0.030 0.000 2.083 70 Q HA -0.095 4.245 4.340 0.001 0.000 0.198 70 Q C 2.333 178.284 176.000 -0.082 0.000 0.969 70 Q CA 0.861 56.613 55.803 -0.086 0.000 0.838 70 Q CB -0.558 28.042 28.738 -0.230 0.000 0.900 70 Q HN 0.550 nan 8.270 nan 0.000 0.436 71 Y N -0.397 119.944 120.300 0.067 0.000 2.352 71 Y HA -0.113 4.437 4.550 0.001 0.000 0.292 71 Y C 2.219 178.170 175.900 0.085 0.000 1.136 71 Y CA 0.797 58.936 58.100 0.065 0.000 1.227 71 Y CB -0.135 38.363 38.460 0.063 0.000 0.991 71 Y HN 0.057 nan 8.280 nan 0.000 0.545 72 M N -0.474 119.280 119.600 0.257 0.000 2.562 72 M HA -0.059 4.422 4.480 0.001 0.000 0.257 72 M C 1.855 178.304 176.300 0.249 0.000 1.099 72 M CA 1.076 56.544 55.300 0.281 0.000 1.099 72 M CB 0.003 32.789 32.600 0.310 0.000 1.427 72 M HN 0.016 nan 8.290 nan 0.000 0.489 73 R N -1.054 119.535 120.500 0.149 0.000 2.096 73 R HA -0.087 4.254 4.340 0.001 0.000 0.235 73 R C 1.689 178.053 176.300 0.106 0.000 1.127 73 R CA 1.847 58.014 56.100 0.112 0.000 0.968 73 R CB -0.550 29.779 30.300 0.049 0.000 0.861 73 R HN 0.487 nan 8.270 nan 0.000 0.440 74 T N -2.347 112.255 114.554 0.080 0.000 3.107 74 T HA 0.137 4.488 4.350 0.001 0.000 0.249 74 T C 0.927 175.642 174.700 0.026 0.000 1.096 74 T CA -0.043 62.085 62.100 0.047 0.000 1.012 74 T CB 0.377 69.260 68.868 0.025 0.000 0.977 74 T HN 0.163 nan 8.240 nan 0.000 0.527 75 G N 0.891 109.711 108.800 0.032 0.000 2.380 75 G HA2 0.253 4.214 3.960 0.001 0.000 0.242 75 G HA3 0.253 4.214 3.960 0.001 0.000 0.242 75 G C 0.340 175.172 174.900 -0.114 0.000 1.298 75 G CA -0.469 44.524 45.100 -0.178 0.000 0.878 75 G HN 0.497 nan 8.290 nan 0.000 0.542 76 E N 1.040 121.145 120.200 -0.158 0.000 2.307 76 E HA 0.204 4.554 4.350 0.001 0.000 0.195 76 E C 1.219 177.780 176.600 -0.064 0.000 0.975 76 E CA 0.460 56.820 56.400 -0.066 0.000 0.878 76 E CB 0.701 30.390 29.700 -0.018 0.000 0.845 76 E HN 0.572 nan 8.360 nan 0.000 0.488 77 G N 0.301 108.980 108.800 -0.202 0.000 2.718 77 G HA2 0.542 4.502 3.960 0.001 0.000 0.295 77 G HA3 0.542 4.502 3.960 0.001 0.000 0.295 77 G C -1.610 173.083 174.900 -0.345 0.000 1.421 77 G CA -0.729 44.320 45.100 -0.086 0.000 0.902 77 G HN -0.030 nan 8.290 nan 0.000 0.501 78 F N 0.346 120.304 119.950 0.013 0.000 2.529 78 F HA 0.510 5.037 4.527 0.001 0.000 0.320 78 F C 0.217 176.006 175.800 -0.018 0.000 1.118 78 F CA -0.848 57.157 58.000 0.009 0.000 0.915 78 F CB 2.453 41.462 39.000 0.014 0.000 1.161 78 F HN 0.069 nan 8.300 nan 0.000 0.445 79 L N 3.385 124.654 121.223 0.078 0.000 2.265 79 L HA 0.353 4.693 4.340 0.001 0.000 0.288 79 L C -0.867 176.031 176.870 0.047 0.000 1.058 79 L CA -0.459 54.369 54.840 -0.020 0.000 0.809 79 L CB 0.908 42.840 42.059 -0.213 0.000 1.179 79 L HN 0.685 nan 8.230 nan 0.000 0.429 80 C N 4.511 123.858 119.300 0.079 0.000 2.223 80 C HA 0.442 4.902 4.460 0.001 0.000 0.324 80 C C 0.440 175.493 174.990 0.104 0.000 1.196 80 C CA -0.763 58.313 59.018 0.096 0.000 1.628 80 C CB 0.338 28.173 27.740 0.158 0.000 2.229 80 C HN 0.439 nan 8.230 nan 0.000 0.486 81 V N 5.277 125.203 119.914 0.019 0.000 2.435 81 V HA 0.638 4.758 4.120 0.001 0.000 0.290 81 V C -0.115 176.033 176.094 0.089 0.000 1.030 81 V CA -0.350 61.946 62.300 -0.006 0.000 0.881 81 V CB 0.949 32.722 31.823 -0.084 0.000 0.983 81 V HN 0.767 nan 8.190 nan 0.000 0.445 82 F N 2.304 122.296 119.950 0.071 0.000 2.654 82 F HA 1.005 5.532 4.527 0.001 0.000 0.334 82 F C -0.043 175.806 175.800 0.082 0.000 1.078 82 F CA -1.353 56.706 58.000 0.098 0.000 0.986 82 F CB 1.602 40.728 39.000 0.210 0.000 1.362 82 F HN 0.555 nan 8.300 nan 0.000 0.498 83 A N 1.285 124.188 122.820 0.139 0.000 2.330 83 A HA 0.592 4.913 4.320 0.001 0.000 0.327 83 A C 0.397 178.086 177.584 0.175 0.000 1.155 83 A CA -0.605 51.436 52.037 0.006 0.000 0.803 83 A CB 0.557 19.575 19.000 0.030 0.000 1.208 83 A HN 1.063 nan 8.150 nan 0.000 0.477 84 I N 0.409 121.006 120.570 0.045 0.000 3.001 84 I HA -0.052 4.118 4.170 0.001 0.000 0.268 84 I C 1.050 177.228 176.117 0.102 0.000 1.267 84 I CA 1.394 62.781 61.300 0.145 0.000 1.472 84 I CB -0.389 37.650 38.000 0.064 0.000 1.089 84 I HN 0.537 nan 8.210 nan 0.000 0.468 85 N N 0.769 119.513 118.700 0.074 0.000 2.251 85 N HA 0.048 4.788 4.740 0.001 0.000 0.217 85 N C -0.299 175.252 175.510 0.067 0.000 1.124 85 N CA -0.047 53.034 53.050 0.052 0.000 0.843 85 N CB -0.364 38.138 38.487 0.025 0.000 1.024 85 N HN 0.418 nan 8.380 nan 0.000 0.501 86 N N -0.027 118.742 118.700 0.114 0.000 2.640 86 N HA 0.180 4.920 4.740 0.001 0.000 0.262 86 N C -0.058 175.548 175.510 0.159 0.000 1.174 86 N CA -0.162 52.961 53.050 0.121 0.000 0.791 86 N CB 1.084 39.642 38.487 0.118 0.000 1.279 86 N HN -0.134 nan 8.380 nan 0.000 0.535 87 T N 1.268 115.888 114.554 0.111 0.000 2.720 87 T HA -0.162 4.188 4.350 0.001 0.000 0.268 87 T C 1.550 176.339 174.700 0.148 0.000 1.037 87 T CA 1.425 63.593 62.100 0.113 0.000 1.144 87 T CB 0.103 69.009 68.868 0.064 0.000 0.864 87 T HN 0.376 nan 8.240 nan 0.000 0.444 88 K N 1.782 122.253 120.400 0.118 0.000 2.063 88 K HA -0.101 4.219 4.320 0.001 0.000 0.208 88 K C 2.467 179.152 176.600 0.142 0.000 1.048 88 K CA 1.910 58.263 56.287 0.111 0.000 0.928 88 K CB -0.656 31.899 32.500 0.093 0.000 0.713 88 K HN 0.430 nan 8.250 nan 0.000 0.442 89 S N -0.591 115.218 115.700 0.182 0.000 2.399 89 S HA -0.157 4.314 4.470 0.001 0.000 0.231 89 S C 2.035 176.784 174.600 0.249 0.000 1.022 89 S CA 0.984 59.321 58.200 0.228 0.000 0.983 89 S CB -0.749 62.601 63.200 0.251 0.000 0.803 89 S HN 0.373 nan 8.310 nan 0.000 0.480 90 F N 2.661 122.615 119.950 0.007 0.000 2.163 90 F HA 0.114 4.641 4.527 0.001 0.000 0.297 90 F C 2.263 177.975 175.800 -0.147 0.000 1.094 90 F CA 1.551 59.363 58.000 -0.313 0.000 1.290 90 F CB -0.450 38.206 39.000 -0.573 0.000 1.017 90 F HN 0.212 nan 8.300 nan 0.000 0.483 91 E N -0.298 119.860 120.200 -0.069 0.000 2.204 91 E HA -0.202 4.148 4.350 0.001 0.000 0.195 91 E C 1.406 177.971 176.600 -0.058 0.000 0.990 91 E CA 1.180 57.509 56.400 -0.119 0.000 0.821 91 E CB -0.206 29.493 29.700 -0.002 0.000 0.750 91 E HN 0.430 nan 8.360 nan 0.000 0.477 92 D N 0.383 120.809 120.400 0.043 0.000 2.317 92 D HA -0.050 4.591 4.640 0.001 0.000 0.211 92 D C 1.760 178.192 176.300 0.219 0.000 0.966 92 D CA 0.264 54.349 54.000 0.142 0.000 0.876 92 D CB 0.091 41.060 40.800 0.282 0.000 0.927 92 D HN 0.122 nan 8.370 nan 0.000 0.519 93 I N 0.560 121.210 120.570 0.132 0.000 2.151 93 I HA -0.291 3.879 4.170 0.001 0.000 0.243 93 I C 2.208 178.451 176.117 0.209 0.000 1.080 93 I CA 1.357 62.780 61.300 0.205 0.000 1.339 93 I CB -0.887 37.145 38.000 0.054 0.000 1.039 93 I HN 0.134 nan 8.210 nan 0.000 0.409 94 H N 1.024 120.117 119.070 0.039 0.000 2.422 94 H HA -0.174 4.383 4.556 0.001 0.000 0.298 94 H C 2.304 177.616 175.328 -0.026 0.000 1.098 94 H CA 1.738 57.814 56.048 0.046 0.000 1.315 94 H CB 0.094 29.871 29.762 0.024 0.000 1.382 94 H HN 0.365 nan 8.280 nan 0.000 0.523 95 Q N -1.156 118.639 119.800 -0.008 0.000 2.119 95 Q HA -0.171 4.170 4.340 0.001 0.000 0.201 95 Q C 1.696 177.524 176.000 -0.288 0.000 0.972 95 Q CA 1.428 57.128 55.803 -0.173 0.000 0.847 95 Q CB -0.033 28.582 28.738 -0.206 0.000 0.903 95 Q HN 0.611 nan 8.270 nan 0.000 0.433 96 Y N 0.170 120.438 120.300 -0.055 0.000 2.200 96 Y HA -0.172 4.378 4.550 0.001 0.000 0.290 96 Y C 2.504 178.303 175.900 -0.168 0.000 1.137 96 Y CA 1.237 59.297 58.100 -0.068 0.000 1.163 96 Y CB -0.174 38.285 38.460 -0.003 0.000 0.988 96 Y HN 0.018 nan 8.280 nan 0.000 0.518 97 R N 0.483 120.920 120.500 -0.105 0.000 2.081 97 R HA -0.166 4.174 4.340 0.001 0.000 0.235 97 R C 1.996 178.085 176.300 -0.352 0.000 1.131 97 R CA 1.629 57.540 56.100 -0.315 0.000 0.960 97 R CB -0.036 29.927 30.300 -0.563 0.000 0.856 97 R HN 0.197 nan 8.270 nan 0.000 0.436 98 E N 0.477 120.467 120.200 -0.349 0.000 2.110 98 E HA -0.257 4.093 4.350 0.001 0.000 0.193 98 E C 1.828 178.302 176.600 -0.211 0.000 0.988 98 E CA 1.195 57.425 56.400 -0.284 0.000 0.804 98 E CB -0.183 29.371 29.700 -0.244 0.000 0.745 98 E HN 0.523 nan 8.360 nan 0.000 0.458 99 Q N 0.465 120.148 119.800 -0.195 0.000 2.084 99 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 99 Q C 2.303 178.193 176.000 -0.183 0.000 0.978 99 Q CA 1.206 56.918 55.803 -0.152 0.000 0.844 99 Q CB -0.122 28.545 28.738 -0.118 0.000 0.898 99 Q HN 0.242 nan 8.270 nan 0.000 0.426 100 I N 0.693 121.094 120.570 -0.282 0.000 2.163 100 I HA -0.326 3.844 4.170 0.001 0.000 0.243 100 I C 2.382 178.306 176.117 -0.321 0.000 1.085 100 I CA 1.448 62.466 61.300 -0.471 0.000 1.347 100 I CB -0.267 37.287 38.000 -0.744 0.000 1.044 100 I HN 0.172 nan 8.210 nan 0.000 0.408 101 K N 0.252 120.498 120.400 -0.256 0.000 2.103 101 K HA -0.178 4.142 4.320 0.001 0.000 0.207 101 K C 2.311 178.840 176.600 -0.120 0.000 1.048 101 K CA 1.231 57.414 56.287 -0.173 0.000 0.930 101 K CB -0.209 32.190 32.500 -0.169 0.000 0.716 101 K HN 0.295 nan 8.250 nan 0.000 0.444 102 R N 0.623 121.052 120.500 -0.118 0.000 2.073 102 R HA -0.122 4.218 4.340 0.001 0.000 0.234 102 R C 2.468 178.734 176.300 -0.056 0.000 1.134 102 R CA 1.793 57.847 56.100 -0.076 0.000 0.952 102 R CB -0.447 29.810 30.300 -0.072 0.000 0.850 102 R HN 0.192 nan 8.270 nan 0.000 0.433 103 V N -0.993 118.884 119.914 -0.063 0.000 2.667 103 V HA -0.057 4.063 4.120 0.001 0.000 0.252 103 V C 1.528 177.622 176.094 -0.000 0.000 1.065 103 V CA 1.405 63.694 62.300 -0.019 0.000 1.083 103 V CB -0.232 31.599 31.823 0.012 0.000 0.692 103 V HN 0.065 nan 8.190 nan 0.000 0.468 104 K N -0.560 119.826 120.400 -0.024 0.000 2.379 104 K HA 0.127 4.447 4.320 0.001 0.000 0.194 104 K C 0.391 176.994 176.600 0.005 0.000 1.031 104 K CA 0.526 56.819 56.287 0.010 0.000 1.037 104 K CB -0.402 32.103 32.500 0.009 0.000 0.824 104 K HN 0.612 nan 8.250 nan 0.000 0.516 105 D N 1.236 121.627 120.400 -0.015 0.000 2.689 105 D HA -0.154 4.487 4.640 0.001 0.000 0.237 105 D C -0.591 175.708 176.300 -0.001 0.000 1.148 105 D CA 0.872 54.865 54.000 -0.010 0.000 0.656 105 D CB -1.112 39.688 40.800 -0.000 0.000 1.050 105 D HN 0.143 nan 8.370 nan 0.000 0.426 106 S N -0.660 115.033 115.700 -0.010 0.000 2.537 106 S HA 0.318 4.789 4.470 0.001 0.000 0.270 106 S C -0.245 174.346 174.600 -0.015 0.000 1.142 106 S CA -0.697 57.508 58.200 0.008 0.000 0.870 106 S CB 1.846 65.073 63.200 0.045 0.000 1.112 106 S HN -0.080 nan 8.310 nan 0.000 0.466 107 D N 1.618 122.017 120.400 -0.001 0.000 2.349 107 D HA 0.186 4.827 4.640 0.001 0.000 0.214 107 D C -0.370 175.935 176.300 0.009 0.000 1.063 107 D CA 0.371 54.362 54.000 -0.015 0.000 0.847 107 D CB 0.277 41.074 40.800 -0.005 0.000 0.933 107 D HN 0.536 nan 8.370 nan 0.000 0.513 108 D N 0.799 121.230 120.400 0.052 0.000 2.502 108 D HA 0.157 4.797 4.640 0.001 0.000 0.301 108 D C -1.164 175.242 176.300 0.176 0.000 1.202 108 D CA -0.396 53.669 54.000 0.109 0.000 0.878 108 D CB 0.463 41.330 40.800 0.111 0.000 1.062 108 D HN -0.309 nan 8.370 nan 0.000 0.499 109 V N 3.170 123.138 119.914 0.090 0.000 2.459 109 V HA 0.499 4.620 4.120 0.001 0.000 0.295 109 V C -1.962 174.194 176.094 0.103 0.000 1.029 109 V CA -1.897 60.446 62.300 0.072 0.000 0.874 109 V CB 1.773 33.604 31.823 0.013 0.000 0.985 109 V HN 0.344 nan 8.190 nan 0.000 0.438 110 P HA 0.303 nan 4.420 nan 0.000 0.263 110 P C -0.592 176.804 177.300 0.160 0.000 1.195 110 P CA 0.467 63.638 63.100 0.118 0.000 0.762 110 P CB 0.266 32.009 31.700 0.072 0.000 0.799 111 M N 1.599 121.279 119.600 0.134 0.000 2.578 111 M HA 0.447 4.928 4.480 0.001 0.000 0.276 111 M C -1.366 175.005 176.300 0.118 0.000 1.245 111 M CA -0.948 54.439 55.300 0.144 0.000 0.871 111 M CB 2.632 35.302 32.600 0.116 0.000 1.722 111 M HN -0.132 nan 8.290 nan 0.000 0.473 112 V N 2.030 122.007 119.914 0.105 0.000 2.709 112 V HA 0.491 4.611 4.120 0.001 0.000 0.308 112 V C -1.240 174.934 176.094 0.134 0.000 1.062 112 V CA -0.793 61.564 62.300 0.095 0.000 0.901 112 V CB 2.300 34.133 31.823 0.016 0.000 1.003 112 V HN 0.692 nan 8.190 nan 0.000 0.425 113 L N 5.717 127.073 121.223 0.222 0.000 2.290 113 L HA 0.645 4.986 4.340 0.001 0.000 0.284 113 L C -0.473 176.575 176.870 0.296 0.000 1.078 113 L CA 0.364 55.407 54.840 0.338 0.000 0.815 113 L CB 1.355 43.702 42.059 0.479 0.000 1.162 113 L HN 0.475 nan 8.230 nan 0.000 0.435 114 V N 4.705 124.728 119.914 0.182 0.000 2.444 114 V HA 0.580 4.701 4.120 0.001 0.000 0.294 114 V C 0.518 176.443 176.094 -0.282 0.000 1.022 114 V CA -0.495 61.762 62.300 -0.072 0.000 0.850 114 V CB 1.444 33.166 31.823 -0.168 0.000 0.992 114 V HN 0.887 nan 8.190 nan 0.000 0.426 115 G N 3.073 111.633 108.800 -0.400 0.000 2.475 115 G HA2 0.382 4.343 3.960 0.001 0.000 0.322 115 G HA3 0.382 4.343 3.960 0.001 0.000 0.322 115 G C -0.337 174.273 174.900 -0.483 0.000 1.044 115 G CA -0.298 44.310 45.100 -0.821 0.000 1.047 115 G HN 0.612 nan 8.290 nan 0.000 0.436 116 N N 1.240 119.668 118.700 -0.455 0.000 2.458 116 N HA 0.314 5.054 4.740 0.001 0.000 0.271 116 N C 0.639 176.045 175.510 -0.174 0.000 1.210 116 N CA -0.529 52.372 53.050 -0.248 0.000 0.978 116 N CB 0.529 38.905 38.487 -0.185 0.000 1.206 116 N HN 0.484 nan 8.380 nan 0.000 0.536 117 K N -0.502 119.825 120.400 -0.121 0.000 3.218 117 K HA -0.174 4.147 4.320 0.001 0.000 0.276 117 K C 0.704 177.252 176.600 -0.087 0.000 1.173 117 K CA 0.759 56.994 56.287 -0.088 0.000 0.812 117 K CB -2.704 29.764 32.500 -0.054 0.000 1.275 117 K HN 0.689 nan 8.250 nan 0.000 0.504 118 C N -0.714 118.524 119.300 -0.104 0.000 2.511 118 C HA -0.018 4.443 4.460 0.001 0.000 0.277 118 C C 2.029 176.972 174.990 -0.078 0.000 1.451 118 C CA 0.576 59.543 59.018 -0.085 0.000 1.735 118 C CB -0.548 27.134 27.740 -0.098 0.000 1.704 118 C HN 0.594 nan 8.230 nan 0.000 0.571 119 D N 1.261 121.605 120.400 -0.094 0.000 2.269 119 D HA -0.038 4.602 4.640 0.001 0.000 0.208 119 D C 0.769 177.028 176.300 -0.068 0.000 0.963 119 D CA 0.438 54.383 54.000 -0.092 0.000 0.864 119 D CB -0.217 40.505 40.800 -0.131 0.000 0.936 119 D HN 0.542 nan 8.370 nan 0.000 0.505 120 L N 0.533 121.722 121.223 -0.056 0.000 2.395 120 L HA 0.337 4.677 4.340 0.001 0.000 0.269 120 L C 1.437 178.291 176.870 -0.026 0.000 1.133 120 L CA -0.422 54.396 54.840 -0.036 0.000 0.812 120 L CB 1.556 43.600 42.059 -0.025 0.000 1.125 120 L HN -0.071 nan 8.230 nan 0.000 0.452 121 A N 2.289 125.098 122.820 -0.019 0.000 2.195 121 A HA 0.266 4.587 4.320 0.001 0.000 0.210 121 A C 1.374 178.952 177.584 -0.009 0.000 1.165 121 A CA 0.598 52.626 52.037 -0.015 0.000 0.806 121 A CB -0.031 18.961 19.000 -0.014 0.000 0.847 121 A HN 0.726 nan 8.150 nan 0.000 0.482 122 A N 0.772 123.589 122.820 -0.005 0.000 3.074 122 A HA 0.345 4.666 4.320 0.001 0.000 0.251 122 A C 0.665 178.250 177.584 0.003 0.000 1.695 122 A CA -0.392 51.645 52.037 0.000 0.000 1.343 122 A CB -0.835 18.167 19.000 0.004 0.000 1.078 122 A HN 0.455 nan 8.150 nan 0.000 0.644 123 R N 0.671 121.171 120.500 -0.000 0.000 2.347 123 R HA 0.235 4.575 4.340 0.001 0.000 0.304 123 R C 0.883 177.180 176.300 -0.004 0.000 1.072 123 R CA 0.914 57.016 56.100 0.002 0.000 0.980 123 R CB 0.472 30.771 30.300 -0.002 0.000 0.986 123 R HN 0.457 nan 8.270 nan 0.000 0.448 124 T N -0.332 114.221 114.554 -0.002 0.000 2.975 124 T HA 0.161 4.511 4.350 0.001 0.000 0.257 124 T C 0.124 174.784 174.700 -0.066 0.000 1.003 124 T CA -0.236 61.852 62.100 -0.020 0.000 0.932 124 T CB 0.531 69.398 68.868 -0.002 0.000 1.087 124 T HN 0.213 nan 8.240 nan 0.000 0.512 125 V N 3.147 123.015 119.914 -0.076 0.000 2.334 125 V HA 0.438 4.558 4.120 0.001 0.000 0.281 125 V C -0.299 175.707 176.094 -0.148 0.000 1.016 125 V CA -1.060 61.106 62.300 -0.224 0.000 0.832 125 V CB 1.302 32.929 31.823 -0.327 0.000 0.999 125 V HN 0.321 nan 8.190 nan 0.000 0.439 126 E N 2.036 122.129 120.200 -0.178 0.000 2.366 126 E HA 0.166 4.517 4.350 0.001 0.000 0.266 126 E C 1.302 177.837 176.600 -0.108 0.000 1.051 126 E CA 0.001 56.340 56.400 -0.102 0.000 0.884 126 E CB 1.559 31.207 29.700 -0.088 0.000 1.006 126 E HN 0.579 nan 8.360 nan 0.000 0.417 127 S N 2.872 118.569 115.700 -0.005 0.000 2.365 127 S HA -0.256 4.215 4.470 0.001 0.000 0.225 127 S C 1.764 176.332 174.600 -0.053 0.000 1.039 127 S CA 2.163 60.407 58.200 0.073 0.000 1.033 127 S CB -0.070 63.220 63.200 0.149 0.000 0.887 127 S HN 0.589 nan 8.310 nan 0.000 0.447 128 R N 0.546 121.014 120.500 -0.053 0.000 2.105 128 R HA -0.097 4.243 4.340 0.001 0.000 0.239 128 R C 2.342 178.566 176.300 -0.127 0.000 1.135 128 R CA 1.741 57.800 56.100 -0.067 0.000 0.967 128 R CB -0.718 29.555 30.300 -0.046 0.000 0.861 128 R HN 0.490 nan 8.270 nan 0.000 0.442 129 Q N 0.620 120.310 119.800 -0.184 0.000 2.084 129 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 129 Q C 2.325 178.193 176.000 -0.220 0.000 0.978 129 Q CA 1.795 57.470 55.803 -0.214 0.000 0.844 129 Q CB -0.125 28.407 28.738 -0.342 0.000 0.898 129 Q HN 0.587 nan 8.270 nan 0.000 0.426 130 A N 0.793 123.356 122.820 -0.427 0.000 1.930 130 A HA -0.178 4.142 4.320 0.001 0.000 0.215 130 A C 1.951 179.247 177.584 -0.479 0.000 1.176 130 A CA 0.932 52.670 52.037 -0.498 0.000 0.632 130 A CB -0.312 18.058 19.000 -1.050 0.000 0.819 130 A HN 0.309 nan 8.150 nan 0.000 0.445 131 Q N -0.177 119.390 119.800 -0.389 0.000 2.096 131 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 131 Q C 1.393 177.346 176.000 -0.078 0.000 0.982 131 Q CA 1.650 57.386 55.803 -0.112 0.000 0.850 131 Q CB -0.240 28.495 28.738 -0.004 0.000 0.901 131 Q HN 0.577 nan 8.270 nan 0.000 0.422 132 D N 0.362 120.704 120.400 -0.096 0.000 2.117 132 D HA -0.132 4.509 4.640 0.001 0.000 0.198 132 D C 1.787 178.010 176.300 -0.128 0.000 0.982 132 D CA 0.629 54.580 54.000 -0.081 0.000 0.828 132 D CB -0.169 40.590 40.800 -0.069 0.000 0.967 132 D HN 0.090 nan 8.370 nan 0.000 0.464 133 L N 1.020 122.150 121.223 -0.155 0.000 2.017 133 L HA -0.060 4.281 4.340 0.001 0.000 0.208 133 L C 2.117 178.726 176.870 -0.436 0.000 1.073 133 L CA 1.877 56.518 54.840 -0.331 0.000 0.745 133 L CB -0.943 40.937 42.059 -0.298 0.000 0.894 133 L HN -0.016 nan 8.230 nan 0.000 0.432 134 A N -0.295 122.416 122.820 -0.181 0.000 1.908 134 A HA -0.289 4.031 4.320 0.001 0.000 0.218 134 A C 2.554 180.141 177.584 0.005 0.000 1.181 134 A CA 1.987 54.017 52.037 -0.013 0.000 0.627 134 A CB -0.748 18.336 19.000 0.139 0.000 0.818 134 A HN 0.545 nan 8.150 nan 0.000 0.445 135 R N 0.311 120.799 120.500 -0.021 0.000 2.091 135 R HA -0.163 4.178 4.340 0.001 0.000 0.238 135 R C 2.441 178.742 176.300 0.001 0.000 1.136 135 R CA 2.121 58.225 56.100 0.007 0.000 0.959 135 R CB -0.351 29.946 30.300 -0.005 0.000 0.856 135 R HN 0.655 nan 8.270 nan 0.000 0.437 136 S N -0.616 115.037 115.700 -0.077 0.000 2.399 136 S HA -0.144 4.327 4.470 0.001 0.000 0.231 136 S C 1.509 176.178 174.600 0.115 0.000 1.022 136 S CA 0.777 58.951 58.200 -0.044 0.000 0.983 136 S CB -0.326 62.785 63.200 -0.148 0.000 0.803 136 S HN 0.436 nan 8.310 nan 0.000 0.480 137 Y N 1.883 122.214 120.300 0.051 0.000 2.523 137 Y HA 0.386 4.936 4.550 0.001 0.000 0.279 137 Y C 2.026 177.958 175.900 0.053 0.000 1.139 137 Y CA -0.909 57.223 58.100 0.053 0.000 1.296 137 Y CB -0.955 37.540 38.460 0.058 0.000 1.045 137 Y HN 0.432 nan 8.280 nan 0.000 0.538 138 G N 1.552 110.469 108.800 0.195 0.000 2.246 138 G HA2 -0.265 3.696 3.960 0.001 0.000 0.273 138 G HA3 -0.265 3.696 3.960 0.001 0.000 0.273 138 G C 0.109 175.094 174.900 0.142 0.000 1.055 138 G CA 0.529 45.711 45.100 0.136 0.000 0.851 138 G HN 0.505 nan 8.290 nan 0.000 0.500 139 I N -3.524 117.148 120.570 0.169 0.000 2.934 139 I HA 0.839 5.010 4.170 0.001 0.000 0.306 139 I C -2.525 173.687 176.117 0.157 0.000 1.110 139 I CA -3.385 58.013 61.300 0.163 0.000 1.019 139 I CB 2.083 40.203 38.000 0.199 0.000 1.227 139 I HN -0.117 nan 8.210 nan 0.000 0.434 140 P HA 0.140 nan 4.420 nan 0.000 0.272 140 P C -1.658 175.768 177.300 0.210 0.000 1.223 140 P CA 0.265 63.448 63.100 0.139 0.000 0.784 140 P CB 0.211 31.962 31.700 0.085 0.000 0.923 141 Y N 2.716 123.059 120.300 0.073 0.000 2.335 141 Y HA 0.619 5.170 4.550 0.001 0.000 0.338 141 Y C -0.868 175.059 175.900 0.044 0.000 0.977 141 Y CA -0.949 57.202 58.100 0.085 0.000 1.114 141 Y CB 0.704 39.227 38.460 0.106 0.000 1.182 141 Y HN 0.204 nan 8.280 nan 0.000 0.463 142 I N 5.672 125.908 120.570 -0.557 0.000 2.582 142 I HA 0.316 4.486 4.170 0.001 0.000 0.292 142 I C -0.781 174.890 176.117 -0.743 0.000 1.066 142 I CA -0.902 60.068 61.300 -0.549 0.000 1.053 142 I CB 2.274 40.119 38.000 -0.259 0.000 1.241 142 I HN 0.542 nan 8.210 nan 0.000 0.421 143 E N 3.664 123.503 120.200 -0.602 0.000 2.277 143 E HA 0.527 4.878 4.350 0.001 0.000 0.274 143 E C -0.666 175.774 176.600 -0.266 0.000 1.022 143 E CA -0.444 55.707 56.400 -0.414 0.000 0.853 143 E CB 2.042 31.575 29.700 -0.278 0.000 1.086 143 E HN 0.667 nan 8.360 nan 0.000 0.397 144 T N -1.369 113.048 114.554 -0.228 0.000 2.896 144 T HA 0.486 4.837 4.350 0.001 0.000 0.297 144 T C -0.615 173.995 174.700 -0.149 0.000 1.108 144 T CA -0.935 61.062 62.100 -0.173 0.000 1.004 144 T CB 1.788 70.558 68.868 -0.162 0.000 1.159 144 T HN 0.223 nan 8.240 nan 0.000 0.499 145 S N 0.019 115.640 115.700 -0.132 0.000 2.756 145 S HA 0.596 5.066 4.470 0.001 0.000 0.303 145 S C 1.197 175.717 174.600 -0.133 0.000 1.135 145 S CA -0.197 57.919 58.200 -0.140 0.000 1.066 145 S CB 0.651 63.754 63.200 -0.162 0.000 1.008 145 S HN 1.148 nan 8.310 nan 0.000 0.482 146 A N 4.878 127.646 122.820 -0.086 0.000 2.070 146 A HA -0.023 4.298 4.320 0.001 0.000 0.220 146 A C 1.971 179.456 177.584 -0.164 0.000 1.159 146 A CA 1.559 53.589 52.037 -0.011 0.000 0.656 146 A CB -0.353 18.739 19.000 0.154 0.000 0.800 146 A HN 0.826 nan 8.150 nan 0.000 0.453 147 K N -0.381 119.674 120.400 -0.575 0.000 2.031 147 K HA -0.109 4.211 4.320 0.001 0.000 0.205 147 K C 1.975 178.263 176.600 -0.520 0.000 1.049 147 K CA 1.823 57.402 56.287 -1.179 0.000 0.939 147 K CB -0.183 31.612 32.500 -1.176 0.000 0.717 147 K HN 0.547 nan 8.250 nan 0.000 0.438 148 T N -2.440 111.924 114.554 -0.317 0.000 3.044 148 T HA 0.197 4.547 4.350 0.001 0.000 0.250 148 T C 0.632 175.252 174.700 -0.134 0.000 1.081 148 T CA -0.013 61.972 62.100 -0.192 0.000 1.040 148 T CB 0.045 68.820 68.868 -0.155 0.000 0.962 148 T HN 0.353 nan 8.240 nan 0.000 0.506 149 R N -0.274 120.148 120.500 -0.130 0.000 3.728 149 R HA -0.155 4.185 4.340 0.001 0.000 0.478 149 R C 0.266 176.507 176.300 -0.098 0.000 0.932 149 R CA 0.888 56.930 56.100 -0.096 0.000 1.317 149 R CB -1.988 28.265 30.300 -0.079 0.000 1.987 149 R HN 0.653 nan 8.270 nan 0.000 0.509 150 Q N 0.942 120.679 119.800 -0.106 0.000 2.269 150 Q HA 0.136 4.477 4.340 0.001 0.000 0.300 150 Q C 1.303 177.238 176.000 -0.109 0.000 1.070 150 Q CA 1.668 57.410 55.803 -0.102 0.000 0.957 150 Q CB 0.309 28.986 28.738 -0.103 0.000 1.131 150 Q HN 0.401 nan 8.270 nan 0.000 0.377 151 G N 2.352 111.088 108.800 -0.108 0.000 2.189 151 G HA2 -0.321 3.640 3.960 0.001 0.000 0.267 151 G HA3 -0.321 3.640 3.960 0.001 0.000 0.267 151 G C 0.617 175.452 174.900 -0.109 0.000 0.975 151 G CA 0.389 45.418 45.100 -0.119 0.000 0.644 151 G HN 0.560 nan 8.290 nan 0.000 0.537 152 V N 0.475 120.337 119.914 -0.087 0.000 2.270 152 V HA -0.136 3.985 4.120 0.001 0.000 0.245 152 V C 2.581 178.671 176.094 -0.005 0.000 1.043 152 V CA 2.733 65.022 62.300 -0.017 0.000 1.014 152 V CB -0.539 31.276 31.823 -0.013 0.000 0.645 152 V HN 0.570 nan 8.190 nan 0.000 0.447 153 E N -0.083 120.016 120.200 -0.168 0.000 2.085 153 E HA -0.272 4.078 4.350 0.001 0.000 0.194 153 E C 1.989 178.365 176.600 -0.373 0.000 0.994 153 E CA 1.628 57.765 56.400 -0.437 0.000 0.801 153 E CB -0.247 29.084 29.700 -0.614 0.000 0.743 153 E HN 0.588 nan 8.360 nan 0.000 0.453 154 D N 0.317 120.595 120.400 -0.204 0.000 2.116 154 D HA -0.164 4.477 4.640 0.001 0.000 0.193 154 D C 1.823 178.087 176.300 -0.059 0.000 0.998 154 D CA 1.534 55.471 54.000 -0.104 0.000 0.836 154 D CB -0.185 40.559 40.800 -0.094 0.000 0.951 154 D HN 0.188 nan 8.370 nan 0.000 0.449 155 A N -0.352 122.414 122.820 -0.091 0.000 1.858 155 A HA -0.146 4.175 4.320 0.001 0.000 0.216 155 A C 2.093 179.602 177.584 -0.125 0.000 1.190 155 A CA 1.122 53.070 52.037 -0.149 0.000 0.617 155 A CB -1.058 17.784 19.000 -0.263 0.000 0.827 155 A HN 0.214 nan 8.150 nan 0.000 0.443 156 F N -1.683 118.238 119.950 -0.049 0.000 2.146 156 F HA -0.137 4.390 4.527 0.001 0.000 0.298 156 F C 2.299 178.188 175.800 0.149 0.000 1.096 156 F CA 1.343 59.360 58.000 0.028 0.000 1.275 156 F CB -0.521 38.494 39.000 0.024 0.000 1.008 156 F HN 0.242 nan 8.300 nan 0.000 0.480 157 Y N 0.117 120.473 120.300 0.093 0.000 2.242 157 Y HA -0.144 4.406 4.550 0.001 0.000 0.291 157 Y C 2.667 178.544 175.900 -0.039 0.000 1.137 157 Y CA 1.005 59.103 58.100 -0.002 0.000 1.181 157 Y CB -1.768 36.688 38.460 -0.007 0.000 0.989 157 Y HN 0.001 nan 8.280 nan 0.000 0.527 158 T N 0.789 115.422 114.554 0.132 0.000 2.746 158 T HA -0.179 4.171 4.350 0.001 0.000 0.267 158 T C 2.077 176.790 174.700 0.022 0.000 1.039 158 T CA 1.298 63.428 62.100 0.050 0.000 1.142 158 T CB -0.644 68.236 68.868 0.020 0.000 0.866 158 T HN 0.161 nan 8.240 nan 0.000 0.444 159 L N 1.353 122.586 121.223 0.015 0.000 2.042 159 L HA -0.039 4.301 4.340 0.001 0.000 0.210 159 L C 2.414 179.264 176.870 -0.033 0.000 1.076 159 L CA 1.461 56.301 54.840 0.000 0.000 0.749 159 L CB -0.789 41.261 42.059 -0.014 0.000 0.893 159 L HN 0.080 nan 8.230 nan 0.000 0.432 160 V N -0.097 119.762 119.914 -0.092 0.000 2.343 160 V HA -0.296 3.825 4.120 0.001 0.000 0.247 160 V C 2.693 178.651 176.094 -0.226 0.000 1.051 160 V CA 2.115 64.223 62.300 -0.319 0.000 1.036 160 V CB -0.672 30.838 31.823 -0.521 0.000 0.654 160 V HN 0.468 nan 8.190 nan 0.000 0.451 161 R N -0.423 120.011 120.500 -0.111 0.000 2.148 161 R HA -0.105 4.235 4.340 0.001 0.000 0.227 161 R C 2.269 178.571 176.300 0.004 0.000 1.103 161 R CA 0.977 57.048 56.100 -0.047 0.000 0.983 161 R CB -0.188 30.103 30.300 -0.014 0.000 0.874 161 R HN 0.522 nan 8.270 nan 0.000 0.451 162 E N 0.821 121.031 120.200 0.017 0.000 2.072 162 E HA -0.109 4.242 4.350 0.001 0.000 0.190 162 E C 2.067 178.717 176.600 0.084 0.000 0.982 162 E CA 0.885 57.319 56.400 0.057 0.000 0.803 162 E CB -0.065 29.674 29.700 0.064 0.000 0.755 162 E HN 0.350 nan 8.360 nan 0.000 0.453 163 I N 0.897 121.505 120.570 0.063 0.000 2.208 163 I HA -0.288 3.883 4.170 0.001 0.000 0.245 163 I C 2.402 178.615 176.117 0.161 0.000 1.097 163 I CA 1.242 62.608 61.300 0.109 0.000 1.363 163 I CB -0.213 37.867 38.000 0.134 0.000 1.051 163 I HN -0.022 nan 8.210 nan 0.000 0.413 164 R N 0.329 120.902 120.500 0.121 0.000 2.237 164 R HA -0.130 4.211 4.340 0.001 0.000 0.219 164 R C 2.004 178.372 176.300 0.113 0.000 1.080 164 R CA 0.802 56.981 56.100 0.132 0.000 0.995 164 R CB -0.183 30.168 30.300 0.084 0.000 0.875 164 R HN 0.514 nan 8.270 nan 0.000 0.462 165 Q N -0.822 119.043 119.800 0.108 0.000 2.432 165 Q HA -0.033 4.308 4.340 0.001 0.000 0.205 165 Q C 0.293 176.361 176.000 0.113 0.000 0.945 165 Q CA 0.224 56.083 55.803 0.093 0.000 0.924 165 Q CB 0.144 28.927 28.738 0.077 0.000 1.016 165 Q HN 0.399 nan 8.270 nan 0.000 0.503 166 H N 0.000 119.104 119.070 0.057 0.000 2.539 166 H HA 0.000 4.556 4.556 0.001 0.000 0.296 166 H CA 0.000 56.081 56.048 0.055 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496