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 1gnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ 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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 T N 1.658 116.150 114.554 -0.104 0.000 2.871 2 T HA 0.216 4.571 4.350 0.009 0.000 0.296 2 T C -0.342 174.191 174.700 -0.277 0.000 0.998 2 T CA 0.238 62.201 62.100 -0.229 0.000 1.162 2 T CB 0.126 68.831 68.868 -0.271 0.000 0.947 2 T HN 0.649 nan 8.240 nan 0.000 0.536 3 E N 2.145 122.141 120.200 -0.340 0.000 2.212 3 E HA 0.423 4.779 4.350 0.009 0.000 0.268 3 E C -1.632 174.770 176.600 -0.329 0.000 0.902 3 E CA -0.908 55.357 56.400 -0.226 0.000 0.779 3 E CB 0.998 30.637 29.700 -0.101 0.000 1.172 3 E HN 0.619 nan 8.360 nan 0.000 0.409 4 Y N 2.346 122.646 120.300 0.000 0.000 2.338 4 Y HA 0.323 4.878 4.550 0.008 0.000 0.333 4 Y C -0.433 175.460 175.900 -0.011 0.000 0.968 4 Y CA -0.972 57.125 58.100 -0.005 0.000 1.123 4 Y CB 1.860 40.323 38.460 0.005 0.000 1.165 4 Y HN 0.276 nan 8.280 nan 0.000 0.452 5 K N 5.749 126.213 120.400 0.105 0.000 2.268 5 K HA 0.502 4.827 4.320 0.009 0.000 0.276 5 K C -1.067 175.503 176.600 -0.050 0.000 1.080 5 K CA -0.279 56.023 56.287 0.026 0.000 0.910 5 K CB 1.014 33.512 32.500 -0.003 0.000 1.163 5 K HN 0.585 nan 8.250 nan 0.000 0.465 6 L N 2.799 124.003 121.223 -0.031 0.000 2.334 6 L HA 0.540 4.886 4.340 0.009 0.000 0.276 6 L C -0.372 176.434 176.870 -0.107 0.000 1.014 6 L CA -1.370 53.415 54.840 -0.091 0.000 0.815 6 L CB 1.899 43.990 42.059 0.053 0.000 1.268 6 L HN 0.211 nan 8.230 nan 0.000 0.428 7 V N 3.323 123.105 119.914 -0.220 0.000 2.444 7 V HA 0.322 4.447 4.120 0.009 0.000 0.294 7 V C -0.007 176.095 176.094 0.013 0.000 1.022 7 V CA -0.678 61.571 62.300 -0.086 0.000 0.850 7 V CB 2.171 33.994 31.823 0.001 0.000 0.992 7 V HN 0.425 nan 8.190 nan 0.000 0.426 8 V N 6.011 125.931 119.914 0.010 0.000 2.432 8 V HA 0.520 4.645 4.120 0.009 0.000 0.271 8 V C 0.012 176.101 176.094 -0.008 0.000 1.046 8 V CA -0.190 62.107 62.300 -0.005 0.000 0.945 8 V CB 1.447 33.273 31.823 0.006 0.000 0.992 8 V HN 0.607 nan 8.190 nan 0.000 0.471 9 V N 3.439 123.334 119.914 -0.031 0.000 2.925 9 V HA 1.044 5.169 4.120 0.009 0.000 0.311 9 V C 0.306 176.201 176.094 -0.332 0.000 1.104 9 V CA 0.272 62.503 62.300 -0.115 0.000 0.954 9 V CB 2.048 33.870 31.823 -0.002 0.000 1.022 9 V HN 1.188 nan 8.190 nan 0.000 0.427 10 G N 1.768 110.177 108.800 -0.652 0.000 2.337 10 G HA2 0.644 4.609 3.960 0.009 0.000 0.298 10 G HA3 0.644 4.609 3.960 0.009 0.000 0.298 10 G C -0.863 173.839 174.900 -0.332 0.000 1.335 10 G CA -0.039 44.684 45.100 -0.629 0.000 0.875 10 G HN 1.206 nan 8.290 nan 0.000 0.579 11 A N -0.683 122.148 122.820 0.019 0.000 2.346 11 A HA 0.745 5.071 4.320 0.009 0.000 0.252 11 A C 1.263 178.909 177.584 0.103 0.000 1.089 11 A CA 0.663 52.823 52.037 0.205 0.000 0.797 11 A CB 0.037 19.182 19.000 0.243 0.000 1.047 11 A HN 2.333 nan 8.150 nan 0.000 0.494 12 G N -1.098 107.762 108.800 0.100 0.000 2.225 12 G HA2 0.486 4.451 3.960 0.009 0.000 0.245 12 G HA3 0.486 4.451 3.960 0.009 0.000 0.245 12 G C 1.180 176.104 174.900 0.040 0.000 1.249 12 G CA 0.541 45.667 45.100 0.044 0.000 0.919 12 G HN 2.293 nan 8.290 nan 0.000 0.486 13 G N 0.287 109.094 108.800 0.012 0.000 2.234 13 G HA2 -0.247 3.719 3.960 0.009 0.000 0.235 13 G HA3 -0.247 3.719 3.960 0.009 0.000 0.235 13 G C 1.391 176.307 174.900 0.028 0.000 0.997 13 G CA 0.745 45.857 45.100 0.019 0.000 0.623 13 G HN 1.949 nan 8.290 nan 0.000 0.514 14 V N -1.276 118.657 119.914 0.033 0.000 3.141 14 V HA 0.475 4.601 4.120 0.009 0.000 0.265 14 V C 1.917 178.020 176.094 0.016 0.000 1.126 14 V CA 1.835 64.161 62.300 0.043 0.000 1.141 14 V CB -0.434 31.427 31.823 0.064 0.000 0.743 14 V HN 2.340 nan 8.190 nan 0.000 0.492 15 G N -0.068 108.732 108.800 0.001 0.000 2.145 15 G HA2 -0.188 3.778 3.960 0.009 0.000 0.145 15 G HA3 -0.188 3.778 3.960 0.009 0.000 0.145 15 G C 0.523 175.411 174.900 -0.018 0.000 1.017 15 G CA 0.228 45.331 45.100 0.006 0.000 0.682 15 G HN 0.455 nan 8.290 nan 0.000 0.504 16 K N 0.432 120.804 120.400 -0.046 0.000 2.009 16 K HA -0.070 4.256 4.320 0.009 0.000 0.210 16 K C 2.570 179.139 176.600 -0.052 0.000 1.049 16 K CA 1.792 58.047 56.287 -0.053 0.000 0.929 16 K CB -0.259 32.198 32.500 -0.070 0.000 0.714 16 K HN 0.293 nan 8.250 nan 0.000 0.440 17 S N 0.648 116.283 115.700 -0.108 0.000 2.383 17 S HA -0.095 4.380 4.470 0.009 0.000 0.227 17 S C 2.101 176.676 174.600 -0.041 0.000 1.026 17 S CA 1.126 59.255 58.200 -0.120 0.000 0.981 17 S CB -0.148 62.847 63.200 -0.341 0.000 0.818 17 S HN 0.436 nan 8.310 nan 0.000 0.472 18 A N 1.281 124.091 122.820 -0.017 0.000 1.930 18 A HA 0.058 4.384 4.320 0.009 0.000 0.217 18 A C 2.071 179.680 177.584 0.043 0.000 1.175 18 A CA 0.928 52.979 52.037 0.023 0.000 0.627 18 A CB -0.628 18.434 19.000 0.103 0.000 0.815 18 A HN 0.440 nan 8.150 nan 0.000 0.443 19 L N -0.640 120.613 121.223 0.050 0.000 2.017 19 L HA -0.179 4.166 4.340 0.009 0.000 0.208 19 L C 2.801 179.719 176.870 0.079 0.000 1.073 19 L CA 1.884 56.786 54.840 0.103 0.000 0.745 19 L CB -0.908 41.230 42.059 0.133 0.000 0.894 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 T N -0.037 114.516 114.554 -0.002 0.000 2.777 20 T HA -0.088 4.267 4.350 0.009 0.000 0.266 20 T C 1.925 176.406 174.700 -0.365 0.000 1.040 20 T CA 0.965 62.925 62.100 -0.234 0.000 1.141 20 T CB -0.043 68.622 68.868 -0.339 0.000 0.868 20 T HN 0.081 nan 8.240 nan 0.000 0.444 21 I N 1.423 121.842 120.570 -0.252 0.000 2.315 21 I HA -0.084 4.091 4.170 0.009 0.000 0.248 21 I C 2.549 178.581 176.117 -0.143 0.000 1.117 21 I CA 1.234 62.414 61.300 -0.201 0.000 1.404 21 I CB -1.281 36.628 38.000 -0.150 0.000 1.071 21 I HN 0.224 nan 8.210 nan 0.000 0.419 22 Q N 1.122 120.858 119.800 -0.106 0.000 2.119 22 Q HA -0.171 4.174 4.340 0.009 0.000 0.201 22 Q C 2.139 178.077 176.000 -0.103 0.000 0.972 22 Q CA 1.428 57.196 55.803 -0.058 0.000 0.847 22 Q CB -0.389 28.347 28.738 -0.004 0.000 0.903 22 Q HN 0.441 nan 8.270 nan 0.000 0.433 23 L N -0.671 120.429 121.223 -0.205 0.000 2.072 23 L HA -0.056 4.290 4.340 0.009 0.000 0.205 23 L C 1.705 178.441 176.870 -0.223 0.000 1.079 23 L CA 1.379 56.036 54.840 -0.305 0.000 0.752 23 L CB -0.146 41.500 42.059 -0.689 0.000 0.906 23 L HN 0.276 nan 8.230 nan 0.000 0.436 24 I N -1.184 119.262 120.570 -0.207 0.000 2.731 24 I HA -0.036 4.139 4.170 0.009 0.000 0.260 24 I C 1.637 177.746 176.117 -0.014 0.000 1.138 24 I CA 0.852 62.088 61.300 -0.106 0.000 1.461 24 I CB -0.747 37.197 38.000 -0.093 0.000 1.128 24 I HN 0.431 nan 8.210 nan 0.000 0.438 25 Q N 0.035 119.841 119.800 0.010 0.000 2.189 25 Q HA 0.129 4.474 4.340 0.009 0.000 0.223 25 Q C -0.235 175.836 176.000 0.118 0.000 0.828 25 Q CA -0.180 55.677 55.803 0.089 0.000 0.967 25 Q CB 0.348 29.189 28.738 0.172 0.000 1.139 25 Q HN 0.376 nan 8.270 nan 0.000 0.497 26 N N 1.748 120.488 118.700 0.067 0.000 2.696 26 N HA -0.224 4.521 4.740 0.009 0.000 0.256 26 N C -1.034 174.587 175.510 0.185 0.000 1.031 26 N CA 1.129 54.224 53.050 0.075 0.000 0.730 26 N CB -1.142 37.371 38.487 0.044 0.000 0.894 26 N HN 0.702 nan 8.380 nan 0.000 0.544 27 H N -2.316 116.769 119.070 0.025 0.000 2.987 27 H HA 0.427 4.989 4.556 0.009 0.000 0.316 27 H C -1.603 173.798 175.328 0.121 0.000 1.380 27 H CA -1.157 54.929 56.048 0.063 0.000 1.160 27 H CB 0.139 29.924 29.762 0.039 0.000 1.865 27 H HN 0.000 nan 8.280 nan 0.000 0.521 28 F N 3.095 122.970 119.950 -0.125 0.000 2.411 28 F HA 0.471 5.003 4.527 0.009 0.000 0.355 28 F C -0.893 174.768 175.800 -0.230 0.000 1.117 28 F CA -0.774 57.124 58.000 -0.169 0.000 1.139 28 F CB 0.960 39.931 39.000 -0.049 0.000 1.120 28 F HN 0.483 nan 8.300 nan 0.000 0.493 29 V N 7.019 126.500 119.914 -0.722 0.000 2.387 29 V HA 0.060 4.185 4.120 0.009 0.000 0.260 29 V C 0.160 175.734 176.094 -0.866 0.000 1.054 29 V CA 0.014 61.942 62.300 -0.620 0.000 0.967 29 V CB 0.524 32.163 31.823 -0.307 0.000 1.036 29 V HN 0.646 nan 8.190 nan 0.000 0.481 30 D N 4.760 124.771 120.400 -0.649 0.000 2.690 30 D HA 0.248 4.894 4.640 0.009 0.000 0.236 30 D C 0.457 176.646 176.300 -0.185 0.000 1.218 30 D CA 0.213 53.953 54.000 -0.435 0.000 0.829 30 D CB 0.512 41.173 40.800 -0.232 0.000 1.009 30 D HN 0.672 nan 8.370 nan 0.000 0.482 31 E N -1.445 118.664 120.200 -0.151 0.000 2.490 31 E HA 0.441 4.796 4.350 0.009 0.000 0.176 31 E C -0.538 176.111 176.600 0.082 0.000 0.781 31 E CA -0.691 55.679 56.400 -0.050 0.000 0.911 31 E CB 1.310 30.957 29.700 -0.088 0.000 2.014 31 E HN -0.134 nan 8.360 nan 0.000 0.388 32 Y N -0.212 120.053 120.300 -0.058 0.000 2.921 32 Y HA -0.322 4.234 4.550 0.010 0.000 0.464 32 Y C 0.320 176.204 175.900 -0.027 0.000 1.214 32 Y CA 1.610 59.688 58.100 -0.036 0.000 2.443 32 Y CB -0.997 37.438 38.460 -0.042 0.000 1.250 32 Y HN 0.679 nan 8.280 nan 0.000 0.635 33 D N -2.554 118.006 120.400 0.266 0.000 4.316 33 D HA 0.117 4.762 4.640 0.009 0.000 0.371 33 D C -2.988 173.348 176.300 0.060 0.000 1.672 33 D CA 0.084 54.160 54.000 0.126 0.000 0.942 33 D CB -0.537 40.336 40.800 0.121 0.000 1.461 33 D HN 0.097 nan 8.370 nan 0.000 0.579 34 P HA 0.041 nan 4.420 nan 0.000 0.274 34 P C -0.722 176.557 177.300 -0.036 0.000 1.224 34 P CA 1.047 64.139 63.100 -0.013 0.000 0.803 34 P CB 0.243 31.949 31.700 0.010 0.000 0.876 35 T N 0.783 115.278 114.554 -0.098 0.000 4.111 35 T HA 0.261 4.617 4.350 0.009 0.000 0.346 35 T C -0.036 174.629 174.700 -0.057 0.000 0.893 35 T CA -0.131 61.898 62.100 -0.119 0.000 1.011 35 T CB 0.393 69.043 68.868 -0.364 0.000 1.094 35 T HN 0.161 nan 8.240 nan 0.000 0.467 36 I N 1.716 122.303 120.570 0.028 0.000 6.424 36 I HA 0.524 4.700 4.170 0.009 0.000 0.182 36 I C 0.597 176.796 176.117 0.137 0.000 0.947 36 I CA -0.435 60.910 61.300 0.075 0.000 1.981 36 I CB 0.495 38.547 38.000 0.087 0.000 1.368 36 I HN 0.439 nan 8.210 nan 0.000 0.516 37 E N 1.758 122.041 120.200 0.138 0.000 1.999 37 E HA 0.096 4.451 4.350 0.009 0.000 0.296 37 E C -1.397 175.234 176.600 0.051 0.000 1.187 37 E CA 0.153 56.610 56.400 0.095 0.000 1.229 37 E CB -0.923 28.830 29.700 0.088 0.000 1.131 37 E HN 0.254 nan 8.360 nan 0.000 0.478 38 D N 0.596 121.037 120.400 0.069 0.000 2.325 38 D HA 0.172 4.818 4.640 0.009 0.000 0.251 38 D C -0.740 175.583 176.300 0.039 0.000 1.196 38 D CA 0.192 54.223 54.000 0.052 0.000 0.866 38 D CB 0.899 41.837 40.800 0.230 0.000 1.101 38 D HN 0.043 nan 8.370 nan 0.000 0.476 39 S N 2.036 117.643 115.700 -0.155 0.000 2.473 39 S HA 0.482 4.957 4.470 0.009 0.000 0.307 39 S C -1.125 173.291 174.600 -0.307 0.000 1.094 39 S CA -0.675 57.478 58.200 -0.079 0.000 1.070 39 S CB 0.568 63.738 63.200 -0.050 0.000 1.019 39 S HN 0.264 nan 8.310 nan 0.000 0.480 40 Y N 1.275 121.582 120.300 0.012 0.000 2.409 40 Y HA 0.578 5.134 4.550 0.009 0.000 0.343 40 Y C 0.520 176.419 175.900 -0.001 0.000 0.973 40 Y CA -0.963 57.139 58.100 0.003 0.000 1.064 40 Y CB 1.305 39.760 38.460 -0.009 0.000 1.207 40 Y HN 0.388 nan 8.280 nan 0.000 0.452 41 R N 2.231 122.797 120.500 0.111 0.000 2.480 41 R HA 0.628 4.974 4.340 0.009 0.000 0.306 41 R C -1.251 175.087 176.300 0.062 0.000 0.958 41 R CA -1.169 54.973 56.100 0.069 0.000 0.861 41 R CB 2.236 32.556 30.300 0.033 0.000 1.171 41 R HN 0.526 nan 8.270 nan 0.000 0.445 42 K N 1.452 121.884 120.400 0.053 0.000 2.535 42 K HA 0.090 4.416 4.320 0.009 0.000 0.251 42 K C -1.216 175.406 176.600 0.038 0.000 0.942 42 K CA -0.639 55.672 56.287 0.040 0.000 0.798 42 K CB 1.856 34.373 32.500 0.028 0.000 1.267 42 K HN 0.305 nan 8.250 nan 0.000 0.434 43 Q N 4.031 123.849 119.800 0.030 0.000 2.296 43 Q HA 0.343 4.689 4.340 0.009 0.000 0.262 43 Q C -0.843 175.174 176.000 0.028 0.000 0.981 43 Q CA -0.273 55.546 55.803 0.028 0.000 0.905 43 Q CB 0.777 29.526 28.738 0.019 0.000 1.186 43 Q HN 0.532 nan 8.270 nan 0.000 0.399 44 V N 1.008 120.939 119.914 0.029 0.000 3.141 44 V HA 0.736 4.862 4.120 0.009 0.000 0.312 44 V C -0.676 175.415 176.094 -0.006 0.000 1.157 44 V CA -1.014 61.297 62.300 0.019 0.000 1.041 44 V CB 2.115 33.957 31.823 0.031 0.000 1.071 44 V HN 0.372 nan 8.190 nan 0.000 0.441 45 V N 2.606 122.502 119.914 -0.031 0.000 2.350 45 V HA 0.559 4.685 4.120 0.009 0.000 0.285 45 V C -0.315 175.693 176.094 -0.144 0.000 1.014 45 V CA -0.204 62.063 62.300 -0.055 0.000 0.831 45 V CB 0.991 32.796 31.823 -0.030 0.000 1.000 45 V HN 0.743 nan 8.190 nan 0.000 0.433 46 I N 3.814 124.271 120.570 -0.188 0.000 2.382 46 I HA 0.415 4.590 4.170 0.009 0.000 0.286 46 I C -0.038 175.962 176.117 -0.195 0.000 1.002 46 I CA -0.508 60.580 61.300 -0.353 0.000 1.135 46 I CB 1.665 39.385 38.000 -0.466 0.000 1.288 46 I HN 0.641 nan 8.210 nan 0.000 0.448 47 D N 5.453 125.753 120.400 -0.165 0.000 2.733 47 D HA -0.224 4.421 4.640 0.009 0.000 0.232 47 D C 1.129 177.400 176.300 -0.048 0.000 1.161 47 D CA 1.489 55.441 54.000 -0.080 0.000 0.653 47 D CB -0.971 39.790 40.800 -0.064 0.000 1.052 47 D HN 1.157 nan 8.370 nan 0.000 0.424 48 G N -0.049 108.722 108.800 -0.047 0.000 2.176 48 G HA2 -0.351 3.614 3.960 0.009 0.000 0.253 48 G HA3 -0.351 3.614 3.960 0.009 0.000 0.253 48 G C 0.055 174.945 174.900 -0.016 0.000 0.979 48 G CA 0.466 45.552 45.100 -0.025 0.000 0.641 48 G HN 0.600 nan 8.290 nan 0.000 0.530 49 E N 1.632 121.820 120.200 -0.018 0.000 2.197 49 E HA 0.518 4.873 4.350 0.009 0.000 0.281 49 E C 0.448 177.050 176.600 0.005 0.000 0.995 49 E CA 0.021 56.424 56.400 0.005 0.000 0.808 49 E CB 0.577 30.297 29.700 0.033 0.000 1.093 49 E HN 0.284 nan 8.360 nan 0.000 0.394 50 T N 1.754 116.314 114.554 0.010 0.000 2.749 50 T HA 0.449 4.804 4.350 0.009 0.000 0.295 50 T C 0.247 174.965 174.700 0.029 0.000 0.936 50 T CA -0.849 61.258 62.100 0.012 0.000 1.060 50 T CB -0.183 68.688 68.868 0.005 0.000 0.904 50 T HN 0.559 nan 8.240 nan 0.000 0.500 51 C N 2.996 122.325 119.300 0.048 0.000 3.241 51 C HA 0.783 5.249 4.460 0.009 0.000 0.312 51 C C -0.960 174.081 174.990 0.084 0.000 1.350 51 C CA -1.282 57.786 59.018 0.085 0.000 1.415 51 C CB 1.107 28.989 27.740 0.237 0.000 1.770 51 C HN 0.930 nan 8.230 nan 0.000 0.466 52 L N 2.493 123.766 121.223 0.083 0.000 2.298 52 L HA 0.558 4.903 4.340 0.009 0.000 0.284 52 L C -0.840 176.103 176.870 0.121 0.000 1.013 52 L CA -0.410 54.471 54.840 0.070 0.000 0.824 52 L CB 1.168 43.243 42.059 0.027 0.000 1.221 52 L HN 0.835 nan 8.230 nan 0.000 0.418 53 L N 5.087 126.376 121.223 0.110 0.000 2.260 53 L HA 0.317 4.662 4.340 0.009 0.000 0.289 53 L C -0.059 176.867 176.870 0.092 0.000 1.057 53 L CA -0.165 54.746 54.840 0.119 0.000 0.811 53 L CB 1.244 43.352 42.059 0.082 0.000 1.184 53 L HN 0.537 nan 8.230 nan 0.000 0.429 54 D N 5.767 126.225 120.400 0.096 0.000 2.461 54 D HA 0.394 5.040 4.640 0.009 0.000 0.240 54 D C -0.731 175.621 176.300 0.087 0.000 1.094 54 D CA -0.357 53.690 54.000 0.080 0.000 0.868 54 D CB 1.105 41.937 40.800 0.054 0.000 1.062 54 D HN 0.269 nan 8.370 nan 0.000 0.530 55 I N 3.297 123.938 120.570 0.119 0.000 2.377 55 I HA 0.244 4.419 4.170 0.009 0.000 0.293 55 I C -0.224 175.981 176.117 0.148 0.000 0.987 55 I CA -1.046 60.332 61.300 0.130 0.000 1.185 55 I CB 2.077 40.166 38.000 0.148 0.000 1.341 55 I HN 0.227 nan 8.210 nan 0.000 0.455 56 L N 6.084 127.351 121.223 0.074 0.000 2.257 56 L HA 0.417 4.763 4.340 0.009 0.000 0.290 56 L C -0.576 176.308 176.870 0.023 0.000 1.044 56 L CA -0.032 54.827 54.840 0.031 0.000 0.810 56 L CB 0.787 42.798 42.059 -0.081 0.000 1.193 56 L HN 0.487 nan 8.230 nan 0.000 0.425 57 D N 3.323 123.784 120.400 0.101 0.000 2.347 57 D HA 0.290 4.936 4.640 0.009 0.000 0.235 57 D C -0.164 176.144 176.300 0.012 0.000 1.149 57 D CA -0.122 53.918 54.000 0.068 0.000 0.850 57 D CB 0.871 41.765 40.800 0.158 0.000 1.061 57 D HN 0.661 nan 8.370 nan 0.000 0.487 58 T N 0.775 115.310 114.554 -0.031 0.000 2.934 58 T HA 0.720 5.076 4.350 0.009 0.000 0.283 58 T C 0.421 175.160 174.700 0.064 0.000 1.005 58 T CA -0.902 61.221 62.100 0.039 0.000 1.041 58 T CB 1.420 70.271 68.868 -0.029 0.000 1.042 58 T HN 0.401 nan 8.240 nan 0.000 0.505 59 A N 1.004 123.852 122.820 0.046 0.000 2.407 59 A HA 0.613 4.939 4.320 0.009 0.000 0.248 59 A C 1.380 178.898 177.584 -0.109 0.000 1.082 59 A CA -0.104 51.770 52.037 -0.272 0.000 0.785 59 A CB -0.189 18.348 19.000 -0.772 0.000 1.020 59 A HN 1.150 nan 8.150 nan 0.000 0.489 60 G N -0.136 108.619 108.800 -0.075 0.000 2.572 60 G HA2 0.047 4.012 3.960 0.009 0.000 0.214 60 G HA3 0.047 4.012 3.960 0.009 0.000 0.214 60 G C 0.796 175.766 174.900 0.116 0.000 1.246 60 G CA 0.334 45.473 45.100 0.064 0.000 0.835 60 G HN 0.848 nan 8.290 nan 0.000 0.551 61 Q N 0.085 119.903 119.800 0.030 0.000 2.379 61 Q HA -0.040 4.305 4.340 0.009 0.000 0.320 61 Q C 0.041 176.081 176.000 0.068 0.000 1.153 61 Q CA 0.167 55.996 55.803 0.043 0.000 0.993 61 Q CB 0.383 29.121 28.738 -0.001 0.000 1.265 61 Q HN 0.207 nan 8.270 nan 0.000 0.423 62 E N 2.039 122.283 120.200 0.074 0.000 2.304 62 E HA -0.027 4.328 4.350 0.009 0.000 0.212 62 E C 0.120 176.769 176.600 0.082 0.000 1.185 62 E CA 0.085 56.540 56.400 0.092 0.000 1.326 62 E CB -0.089 29.636 29.700 0.041 0.000 1.283 62 E HN 0.468 nan 8.360 nan 0.000 0.440 63 E N -1.162 119.080 120.200 0.071 0.000 2.418 63 E HA -0.135 4.221 4.350 0.009 0.000 0.197 63 E C 0.604 177.312 176.600 0.179 0.000 1.026 63 E CA 0.385 56.832 56.400 0.079 0.000 0.862 63 E CB -0.270 29.450 29.700 0.033 0.000 0.799 63 E HN 0.108 nan 8.360 nan 0.000 0.518 64 Y N 2.642 122.980 120.300 0.064 0.000 2.687 64 Y HA 0.073 4.628 4.550 0.010 0.000 0.367 64 Y C 1.122 177.038 175.900 0.027 0.000 1.119 64 Y CA -1.000 57.149 58.100 0.082 0.000 1.459 64 Y CB -1.267 37.285 38.460 0.154 0.000 1.399 64 Y HN 0.123 nan 8.280 nan 0.000 0.481 65 S N 0.426 116.210 115.700 0.140 0.000 2.482 65 S HA -0.279 4.197 4.470 0.009 0.000 0.226 65 S C 2.036 176.615 174.600 -0.034 0.000 1.048 65 S CA 1.328 59.552 58.200 0.039 0.000 1.158 65 S CB -0.645 62.572 63.200 0.028 0.000 1.130 65 S HN 0.401 nan 8.310 nan 0.000 0.413 66 A N -0.267 122.525 122.820 -0.047 0.000 2.348 66 A HA 0.539 4.864 4.320 0.009 0.000 0.224 66 A C 1.803 179.303 177.584 -0.140 0.000 1.227 66 A CA -0.054 51.926 52.037 -0.094 0.000 0.885 66 A CB -0.523 18.440 19.000 -0.061 0.000 0.933 66 A HN 0.448 nan 8.150 nan 0.000 0.506 67 M N -0.416 119.106 119.600 -0.129 0.000 2.557 67 M HA 0.037 4.523 4.480 0.009 0.000 0.259 67 M C 2.019 178.012 176.300 -0.511 0.000 1.086 67 M CA 0.871 56.059 55.300 -0.187 0.000 1.096 67 M CB -0.178 32.394 32.600 -0.048 0.000 1.424 67 M HN 0.311 nan 8.290 nan 0.000 0.488 68 R N 0.149 120.272 120.500 -0.628 0.000 2.062 68 R HA -0.105 4.241 4.340 0.009 0.000 0.229 68 R C 1.491 177.268 176.300 -0.871 0.000 1.128 68 R CA 1.564 57.003 56.100 -1.101 0.000 0.960 68 R CB -0.597 29.386 30.300 -0.528 0.000 0.855 68 R HN 0.339 nan 8.270 nan 0.000 0.432 69 D N 0.602 120.741 120.400 -0.435 0.000 2.149 69 D HA -0.176 4.469 4.640 0.009 0.000 0.198 69 D C 1.966 178.130 176.300 -0.226 0.000 0.990 69 D CA 1.084 54.921 54.000 -0.272 0.000 0.839 69 D CB -0.078 40.621 40.800 -0.168 0.000 0.948 69 D HN 0.209 nan 8.370 nan 0.000 0.460 70 Q N -0.729 118.936 119.800 -0.226 0.000 2.002 70 Q HA -0.202 4.144 4.340 0.009 0.000 0.204 70 Q C 2.218 178.199 176.000 -0.031 0.000 0.988 70 Q CA 1.561 57.302 55.803 -0.103 0.000 0.843 70 Q CB -0.191 28.509 28.738 -0.062 0.000 0.908 70 Q HN 0.573 nan 8.270 nan 0.000 0.420 71 Y N -1.848 118.435 120.300 -0.028 0.000 2.516 71 Y HA 0.085 4.640 4.550 0.008 0.000 0.291 71 Y C 1.686 177.652 175.900 0.110 0.000 1.131 71 Y CA 0.517 58.627 58.100 0.016 0.000 1.281 71 Y CB -0.517 37.932 38.460 -0.018 0.000 1.013 71 Y HN 0.027 nan 8.280 nan 0.000 0.554 72 M N 0.051 119.699 119.600 0.080 0.000 2.288 72 M HA -0.019 4.466 4.480 0.009 0.000 0.266 72 M C 2.291 178.730 176.300 0.233 0.000 1.072 72 M CA 1.351 56.794 55.300 0.238 0.000 1.132 72 M CB -0.173 32.370 32.600 -0.095 0.000 1.386 72 M HN 0.234 nan 8.290 nan 0.000 0.432 73 R N 0.925 121.479 120.500 0.091 0.000 2.083 73 R HA -0.132 4.214 4.340 0.009 0.000 0.237 73 R C 2.102 178.472 176.300 0.117 0.000 1.137 73 R CA 2.366 58.513 56.100 0.078 0.000 0.951 73 R CB -0.575 29.741 30.300 0.027 0.000 0.851 73 R HN 0.454 nan 8.270 nan 0.000 0.434 74 T N -2.956 111.673 114.554 0.123 0.000 3.088 74 T HA 0.199 4.554 4.350 0.009 0.000 0.259 74 T C 0.950 175.694 174.700 0.074 0.000 1.122 74 T CA 0.219 62.374 62.100 0.092 0.000 1.095 74 T CB 0.043 68.957 68.868 0.077 0.000 0.930 74 T HN 0.274 nan 8.240 nan 0.000 0.508 75 G N 0.520 109.388 108.800 0.114 0.000 2.403 75 G HA2 0.364 4.330 3.960 0.009 0.000 0.259 75 G HA3 0.364 4.330 3.960 0.009 0.000 0.259 75 G C 0.268 175.060 174.900 -0.181 0.000 1.244 75 G CA -0.532 44.483 45.100 -0.141 0.000 0.849 75 G HN 0.371 nan 8.290 nan 0.000 0.532 76 E N 1.071 121.137 120.200 -0.225 0.000 2.140 76 E HA 0.130 4.485 4.350 0.009 0.000 0.191 76 E C 1.293 177.776 176.600 -0.196 0.000 0.973 76 E CA 0.572 56.902 56.400 -0.117 0.000 0.829 76 E CB 0.448 30.137 29.700 -0.019 0.000 0.781 76 E HN 0.545 nan 8.360 nan 0.000 0.466 77 G N 0.080 108.641 108.800 -0.398 0.000 2.667 77 G HA2 0.527 4.493 3.960 0.009 0.000 0.298 77 G HA3 0.527 4.493 3.960 0.009 0.000 0.298 77 G C -1.464 173.083 174.900 -0.588 0.000 1.377 77 G CA -0.670 44.246 45.100 -0.307 0.000 0.964 77 G HN -0.066 nan 8.290 nan 0.000 0.493 78 F N 0.491 120.430 119.950 -0.018 0.000 2.520 78 F HA 0.509 5.041 4.527 0.007 0.000 0.322 78 F C 0.220 175.985 175.800 -0.057 0.000 1.103 78 F CA -0.955 57.033 58.000 -0.020 0.000 0.926 78 F CB 2.313 41.314 39.000 0.001 0.000 1.154 78 F HN 0.073 nan 8.300 nan 0.000 0.453 79 L N 3.119 124.362 121.223 0.032 0.000 2.265 79 L HA 0.369 4.714 4.340 0.009 0.000 0.288 79 L C -0.954 175.916 176.870 -0.000 0.000 1.058 79 L CA -0.372 54.424 54.840 -0.074 0.000 0.809 79 L CB 0.992 42.891 42.059 -0.267 0.000 1.179 79 L HN 0.707 nan 8.230 nan 0.000 0.429 80 C N 4.582 123.900 119.300 0.030 0.000 2.264 80 C HA 0.462 4.928 4.460 0.009 0.000 0.322 80 C C 0.291 175.326 174.990 0.075 0.000 1.210 80 C CA -0.783 58.266 59.018 0.052 0.000 1.539 80 C CB 0.767 28.580 27.740 0.122 0.000 2.167 80 C HN 0.434 nan 8.230 nan 0.000 0.463 81 V N 5.378 125.297 119.914 0.009 0.000 2.417 81 V HA 0.615 4.741 4.120 0.009 0.000 0.291 81 V C -0.143 176.033 176.094 0.136 0.000 1.024 81 V CA -0.335 61.963 62.300 -0.003 0.000 0.861 81 V CB 0.801 32.576 31.823 -0.080 0.000 0.985 81 V HN 0.763 nan 8.190 nan 0.000 0.436 82 F N 2.576 122.585 119.950 0.098 0.000 2.639 82 F HA 1.005 5.537 4.527 0.008 0.000 0.339 82 F C -0.014 175.849 175.800 0.104 0.000 1.071 82 F CA -1.430 56.650 58.000 0.134 0.000 0.994 82 F CB 1.613 40.767 39.000 0.256 0.000 1.341 82 F HN 0.532 nan 8.300 nan 0.000 0.498 83 A N 1.470 124.508 122.820 0.363 0.000 2.318 83 A HA 0.586 4.912 4.320 0.009 0.000 0.324 83 A C 0.364 178.120 177.584 0.286 0.000 1.170 83 A CA -0.665 51.477 52.037 0.174 0.000 0.810 83 A CB 0.369 19.448 19.000 0.131 0.000 1.198 83 A HN 1.032 nan 8.150 nan 0.000 0.484 84 I N 0.482 121.140 120.570 0.147 0.000 3.176 84 I HA -0.054 4.121 4.170 0.009 0.000 0.275 84 I C 0.839 177.025 176.117 0.115 0.000 1.298 84 I CA 1.563 62.972 61.300 0.183 0.000 1.445 84 I CB -0.756 37.295 38.000 0.086 0.000 1.075 84 I HN 0.699 nan 8.210 nan 0.000 0.482 85 N N 0.255 119.015 118.700 0.099 0.000 2.328 85 N HA 0.128 4.874 4.740 0.009 0.000 0.247 85 N C -0.177 175.381 175.510 0.080 0.000 1.165 85 N CA -0.537 52.554 53.050 0.068 0.000 0.873 85 N CB 0.048 38.564 38.487 0.048 0.000 1.125 85 N HN 0.392 nan 8.380 nan 0.000 0.513 86 N N 0.182 118.950 118.700 0.115 0.000 2.599 86 N HA 0.058 4.804 4.740 0.009 0.000 0.283 86 N C -0.454 175.134 175.510 0.131 0.000 1.160 86 N CA -0.173 52.946 53.050 0.115 0.000 0.869 86 N CB 1.488 40.051 38.487 0.128 0.000 1.448 86 N HN 0.010 nan 8.380 nan 0.000 0.535 87 T N 1.489 116.097 114.554 0.090 0.000 2.951 87 T HA -0.034 4.321 4.350 0.009 0.000 0.268 87 T C 1.828 176.606 174.700 0.130 0.000 1.073 87 T CA 0.702 62.861 62.100 0.099 0.000 1.134 87 T CB 0.193 69.098 68.868 0.061 0.000 0.884 87 T HN 0.344 nan 8.240 nan 0.000 0.479 88 K N 1.760 122.223 120.400 0.104 0.000 2.057 88 K HA -0.052 4.273 4.320 0.009 0.000 0.206 88 K C 2.721 179.394 176.600 0.122 0.000 1.050 88 K CA 1.508 57.851 56.287 0.092 0.000 0.935 88 K CB -0.512 32.034 32.500 0.077 0.000 0.715 88 K HN 0.502 nan 8.250 nan 0.000 0.439 89 S N 0.107 115.905 115.700 0.165 0.000 2.419 89 S HA -0.141 4.334 4.470 0.009 0.000 0.233 89 S C 1.997 176.737 174.600 0.233 0.000 1.016 89 S CA 0.759 59.092 58.200 0.221 0.000 0.974 89 S CB -0.552 62.801 63.200 0.256 0.000 0.786 89 S HN 0.287 nan 8.310 nan 0.000 0.492 90 F N 2.766 122.683 119.950 -0.055 0.000 2.098 90 F HA 0.090 4.622 4.527 0.009 0.000 0.294 90 F C 2.287 177.993 175.800 -0.156 0.000 1.107 90 F CA 1.559 59.347 58.000 -0.353 0.000 1.234 90 F CB -0.739 37.930 39.000 -0.551 0.000 1.002 90 F HN 0.198 nan 8.300 nan 0.000 0.472 91 E N -0.100 120.031 120.200 -0.115 0.000 2.114 91 E HA -0.276 4.079 4.350 0.009 0.000 0.199 91 E C 1.733 178.281 176.600 -0.086 0.000 1.008 91 E CA 1.645 57.953 56.400 -0.154 0.000 0.810 91 E CB -0.355 29.326 29.700 -0.031 0.000 0.739 91 E HN 0.429 nan 8.360 nan 0.000 0.456 92 D N 0.298 120.709 120.400 0.019 0.000 2.264 92 D HA -0.110 4.535 4.640 0.009 0.000 0.208 92 D C 1.739 178.140 176.300 0.168 0.000 0.966 92 D CA 0.446 54.498 54.000 0.087 0.000 0.864 92 D CB -0.051 40.864 40.800 0.191 0.000 0.933 92 D HN 0.126 nan 8.370 nan 0.000 0.499 93 I N 0.547 121.210 120.570 0.155 0.000 2.208 93 I HA -0.266 3.909 4.170 0.009 0.000 0.245 93 I C 2.209 178.437 176.117 0.184 0.000 1.097 93 I CA 1.243 62.688 61.300 0.241 0.000 1.363 93 I CB -1.101 36.979 38.000 0.134 0.000 1.051 93 I HN 0.144 nan 8.210 nan 0.000 0.413 94 H N 1.020 120.094 119.070 0.007 0.000 2.422 94 H HA -0.205 4.356 4.556 0.008 0.000 0.298 94 H C 2.264 177.555 175.328 -0.061 0.000 1.098 94 H CA 1.987 58.035 56.048 0.001 0.000 1.315 94 H CB 0.085 29.834 29.762 -0.021 0.000 1.382 94 H HN 0.382 nan 8.280 nan 0.000 0.523 95 Q N -1.288 118.477 119.800 -0.059 0.000 2.123 95 Q HA -0.118 4.228 4.340 0.009 0.000 0.199 95 Q C 1.706 177.539 176.000 -0.279 0.000 0.966 95 Q CA 1.400 57.077 55.803 -0.210 0.000 0.845 95 Q CB -0.026 28.565 28.738 -0.246 0.000 0.907 95 Q HN 0.575 nan 8.270 nan 0.000 0.439 96 Y N 0.022 120.273 120.300 -0.082 0.000 2.293 96 Y HA -0.154 4.401 4.550 0.008 0.000 0.291 96 Y C 2.375 178.160 175.900 -0.191 0.000 1.137 96 Y CA 1.174 59.218 58.100 -0.092 0.000 1.202 96 Y CB -0.061 38.386 38.460 -0.021 0.000 0.990 96 Y HN 0.006 nan 8.280 nan 0.000 0.537 97 R N 0.214 120.648 120.500 -0.110 0.000 2.062 97 R HA -0.154 4.191 4.340 0.009 0.000 0.229 97 R C 2.038 178.146 176.300 -0.320 0.000 1.128 97 R CA 1.456 57.392 56.100 -0.274 0.000 0.960 97 R CB -0.079 29.950 30.300 -0.452 0.000 0.855 97 R HN 0.157 nan 8.270 nan 0.000 0.432 98 E N 0.516 120.503 120.200 -0.355 0.000 2.085 98 E HA -0.259 4.097 4.350 0.009 0.000 0.194 98 E C 1.883 178.347 176.600 -0.227 0.000 0.994 98 E CA 1.642 57.861 56.400 -0.303 0.000 0.801 98 E CB -0.011 29.490 29.700 -0.331 0.000 0.743 98 E HN 0.345 nan 8.360 nan 0.000 0.453 99 Q N -0.171 119.501 119.800 -0.214 0.000 2.084 99 Q HA -0.168 4.178 4.340 0.009 0.000 0.202 99 Q C 2.123 177.999 176.000 -0.206 0.000 0.978 99 Q CA 1.554 57.245 55.803 -0.186 0.000 0.844 99 Q CB -0.131 28.504 28.738 -0.172 0.000 0.898 99 Q HN 0.355 nan 8.270 nan 0.000 0.426 100 I N 0.486 120.900 120.570 -0.259 0.000 2.179 100 I HA -0.308 3.868 4.170 0.009 0.000 0.242 100 I C 2.249 178.213 176.117 -0.255 0.000 1.088 100 I CA 1.412 62.496 61.300 -0.359 0.000 1.357 100 I CB -0.161 37.499 38.000 -0.567 0.000 1.051 100 I HN 0.141 nan 8.210 nan 0.000 0.409 101 K N 0.142 120.410 120.400 -0.220 0.000 2.097 101 K HA -0.189 4.136 4.320 0.009 0.000 0.206 101 K C 2.302 178.832 176.600 -0.116 0.000 1.049 101 K CA 1.148 57.342 56.287 -0.154 0.000 0.933 101 K CB -0.207 32.198 32.500 -0.157 0.000 0.717 101 K HN 0.189 nan 8.250 nan 0.000 0.442 102 R N 0.948 121.371 120.500 -0.127 0.000 2.073 102 R HA -0.141 4.205 4.340 0.009 0.000 0.234 102 R C 2.321 178.569 176.300 -0.086 0.000 1.134 102 R CA 1.965 58.005 56.100 -0.100 0.000 0.952 102 R CB -0.229 30.005 30.300 -0.110 0.000 0.850 102 R HN 0.233 nan 8.270 nan 0.000 0.433 103 V N -1.213 118.638 119.914 -0.103 0.000 2.591 103 V HA -0.029 4.097 4.120 0.009 0.000 0.249 103 V C 1.587 177.651 176.094 -0.049 0.000 1.053 103 V CA 1.252 63.502 62.300 -0.082 0.000 1.068 103 V CB -0.274 31.487 31.823 -0.104 0.000 0.689 103 V HN 0.086 nan 8.190 nan 0.000 0.462 104 K N -0.393 119.976 120.400 -0.052 0.000 2.418 104 K HA 0.058 4.384 4.320 0.009 0.000 0.195 104 K C 0.334 176.932 176.600 -0.003 0.000 1.035 104 K CA 0.617 56.898 56.287 -0.009 0.000 1.003 104 K CB -0.568 31.932 32.500 0.000 0.000 0.793 104 K HN 0.535 nan 8.250 nan 0.000 0.494 105 D N 0.805 121.191 120.400 -0.024 0.000 2.697 105 D HA -0.146 4.500 4.640 0.009 0.000 0.238 105 D C -0.859 175.440 176.300 -0.002 0.000 1.152 105 D CA 0.840 54.830 54.000 -0.016 0.000 0.666 105 D CB -1.059 39.737 40.800 -0.007 0.000 1.037 105 D HN 0.103 nan 8.370 nan 0.000 0.423 106 S N -1.111 114.585 115.700 -0.008 0.000 2.537 106 S HA 0.378 4.853 4.470 0.009 0.000 0.271 106 S C 0.096 174.693 174.600 -0.004 0.000 1.148 106 S CA -0.724 57.484 58.200 0.014 0.000 0.868 106 S CB 1.619 64.849 63.200 0.050 0.000 1.115 106 S HN -0.085 nan 8.310 nan 0.000 0.461 107 D N 1.616 122.022 120.400 0.011 0.000 2.289 107 D HA 0.156 4.802 4.640 0.009 0.000 0.207 107 D C -0.149 176.159 176.300 0.013 0.000 0.966 107 D CA 0.746 54.746 54.000 0.001 0.000 0.868 107 D CB 0.262 41.070 40.800 0.013 0.000 0.943 107 D HN 0.584 nan 8.370 nan 0.000 0.514 108 D N 0.083 120.515 120.400 0.054 0.000 2.469 108 D HA 0.304 4.950 4.640 0.009 0.000 0.251 108 D C -1.386 174.973 176.300 0.099 0.000 1.173 108 D CA -0.537 53.515 54.000 0.086 0.000 0.882 108 D CB 1.188 42.070 40.800 0.137 0.000 1.129 108 D HN -0.313 nan 8.370 nan 0.000 0.549 109 V N 4.717 124.646 119.914 0.026 0.000 2.555 109 V HA 0.520 4.645 4.120 0.009 0.000 0.302 109 V C -2.034 174.054 176.094 -0.010 0.000 1.038 109 V CA -2.050 60.241 62.300 -0.016 0.000 0.887 109 V CB 1.668 33.512 31.823 0.035 0.000 0.991 109 V HN 0.577 nan 8.190 nan 0.000 0.434 110 P HA 0.114 nan 4.420 nan 0.000 0.257 110 P C -0.596 176.756 177.300 0.087 0.000 1.162 110 P CA 0.683 63.767 63.100 -0.025 0.000 0.762 110 P CB 0.133 31.779 31.700 -0.090 0.000 0.753 111 M N 2.981 122.631 119.600 0.082 0.000 2.373 111 M HA 0.356 4.842 4.480 0.009 0.000 0.290 111 M C -1.965 174.387 176.300 0.087 0.000 1.143 111 M CA -0.700 54.668 55.300 0.113 0.000 0.949 111 M CB 1.916 34.580 32.600 0.106 0.000 1.756 111 M HN -0.098 nan 8.290 nan 0.000 0.494 112 V N 4.305 124.260 119.914 0.069 0.000 2.680 112 V HA 0.529 4.655 4.120 0.009 0.000 0.309 112 V C -0.733 175.424 176.094 0.104 0.000 1.052 112 V CA -0.814 61.524 62.300 0.062 0.000 0.908 112 V CB 2.143 33.952 31.823 -0.023 0.000 1.001 112 V HN 0.766 nan 8.190 nan 0.000 0.431 113 L N 4.824 126.163 121.223 0.194 0.000 2.276 113 L HA 0.594 4.939 4.340 0.009 0.000 0.286 113 L C -1.025 175.964 176.870 0.197 0.000 1.061 113 L CA -0.225 54.805 54.840 0.316 0.000 0.807 113 L CB 1.572 43.949 42.059 0.530 0.000 1.177 113 L HN 0.446 nan 8.230 nan 0.000 0.429 114 V N 3.983 123.929 119.914 0.053 0.000 2.444 114 V HA 0.437 4.562 4.120 0.009 0.000 0.294 114 V C 0.486 176.288 176.094 -0.486 0.000 1.022 114 V CA -0.586 61.587 62.300 -0.213 0.000 0.850 114 V CB 1.682 33.370 31.823 -0.225 0.000 0.992 114 V HN 0.882 nan 8.190 nan 0.000 0.426 115 G N 3.814 112.227 108.800 -0.646 0.000 2.504 115 G HA2 0.290 4.255 3.960 0.009 0.000 0.326 115 G HA3 0.290 4.255 3.960 0.009 0.000 0.326 115 G C -0.289 174.297 174.900 -0.523 0.000 1.073 115 G CA -0.353 44.119 45.100 -1.047 0.000 1.030 115 G HN 0.655 nan 8.290 nan 0.000 0.448 116 N N 1.673 120.120 118.700 -0.421 0.000 2.458 116 N HA 0.237 4.983 4.740 0.009 0.000 0.271 116 N C 0.046 175.480 175.510 -0.127 0.000 1.210 116 N CA -0.559 52.361 53.050 -0.216 0.000 0.978 116 N CB 0.498 38.895 38.487 -0.150 0.000 1.206 116 N HN 0.424 nan 8.380 nan 0.000 0.536 117 K N 0.107 120.452 120.400 -0.091 0.000 3.218 117 K HA -0.142 4.184 4.320 0.009 0.000 0.276 117 K C 0.937 177.498 176.600 -0.065 0.000 1.173 117 K CA 0.453 56.704 56.287 -0.060 0.000 0.812 117 K CB -2.529 29.962 32.500 -0.014 0.000 1.275 117 K HN 0.713 nan 8.250 nan 0.000 0.504 118 C N -0.861 118.386 119.300 -0.088 0.000 2.511 118 C HA -0.004 4.461 4.460 0.009 0.000 0.277 118 C C 1.960 176.910 174.990 -0.067 0.000 1.451 118 C CA 0.518 59.492 59.018 -0.073 0.000 1.735 118 C CB -0.578 27.107 27.740 -0.090 0.000 1.704 118 C HN 0.595 nan 8.230 nan 0.000 0.571 119 D N 1.206 121.558 120.400 -0.080 0.000 2.317 119 D HA -0.034 4.612 4.640 0.009 0.000 0.211 119 D C 0.754 177.021 176.300 -0.056 0.000 0.966 119 D CA 0.282 54.234 54.000 -0.079 0.000 0.876 119 D CB -0.255 40.475 40.800 -0.116 0.000 0.927 119 D HN 0.547 nan 8.370 nan 0.000 0.519 120 L N 0.820 122.018 121.223 -0.042 0.000 2.426 120 L HA 0.197 4.542 4.340 0.009 0.000 0.271 120 L C 1.813 178.674 176.870 -0.016 0.000 1.169 120 L CA -0.363 54.463 54.840 -0.022 0.000 0.836 120 L CB 1.151 43.205 42.059 -0.007 0.000 1.112 120 L HN -0.055 nan 8.230 nan 0.000 0.465 121 A N 3.180 125.994 122.820 -0.011 0.000 1.898 121 A HA 0.042 4.367 4.320 0.009 0.000 0.216 121 A C 1.408 178.991 177.584 -0.003 0.000 1.181 121 A CA 1.325 53.357 52.037 -0.008 0.000 0.620 121 A CB -0.262 18.735 19.000 -0.006 0.000 0.819 121 A HN 0.760 nan 8.150 nan 0.000 0.442 122 A N 1.282 124.103 122.820 0.002 0.000 3.175 122 A HA 0.461 4.786 4.320 0.009 0.000 0.289 122 A C 0.464 178.054 177.584 0.010 0.000 1.429 122 A CA -0.750 51.291 52.037 0.006 0.000 1.155 122 A CB -0.565 18.440 19.000 0.009 0.000 1.169 122 A HN 0.584 nan 8.150 nan 0.000 0.574 123 R N 0.117 120.621 120.500 0.007 0.000 2.490 123 R HA 0.418 4.763 4.340 0.009 0.000 0.280 123 R C 0.315 176.617 176.300 0.004 0.000 1.077 123 R CA 0.385 56.492 56.100 0.012 0.000 1.065 123 R CB 0.206 30.513 30.300 0.011 0.000 1.003 123 R HN 0.291 nan 8.270 nan 0.000 0.470 124 T N -2.123 112.435 114.554 0.006 0.000 3.010 124 T HA 0.171 4.527 4.350 0.009 0.000 0.257 124 T C 0.250 174.920 174.700 -0.051 0.000 1.020 124 T CA -0.315 61.779 62.100 -0.010 0.000 0.938 124 T CB 0.439 69.311 68.868 0.007 0.000 1.049 124 T HN 0.297 nan 8.240 nan 0.000 0.522 125 V N 2.897 122.770 119.914 -0.070 0.000 2.409 125 V HA 0.383 4.508 4.120 0.009 0.000 0.290 125 V C -0.306 175.708 176.094 -0.134 0.000 1.017 125 V CA -1.196 60.985 62.300 -0.198 0.000 0.841 125 V CB 1.529 33.127 31.823 -0.376 0.000 1.003 125 V HN 0.332 nan 8.190 nan 0.000 0.426 126 E N 1.908 122.026 120.200 -0.135 0.000 2.398 126 E HA 0.061 4.416 4.350 0.009 0.000 0.263 126 E C 1.312 177.864 176.600 -0.080 0.000 1.046 126 E CA 0.148 56.502 56.400 -0.078 0.000 0.908 126 E CB 1.268 30.927 29.700 -0.068 0.000 0.963 126 E HN 0.614 nan 8.360 nan 0.000 0.431 127 S N 2.467 118.171 115.700 0.007 0.000 2.374 127 S HA -0.260 4.216 4.470 0.009 0.000 0.227 127 S C 1.839 176.416 174.600 -0.040 0.000 1.037 127 S CA 1.798 60.044 58.200 0.078 0.000 1.024 127 S CB 0.004 63.295 63.200 0.152 0.000 0.861 127 S HN 0.467 nan 8.310 nan 0.000 0.456 128 R N 1.123 121.598 120.500 -0.042 0.000 2.103 128 R HA -0.061 4.285 4.340 0.009 0.000 0.242 128 R C 2.466 178.699 176.300 -0.111 0.000 1.142 128 R CA 2.154 58.218 56.100 -0.059 0.000 0.960 128 R CB -0.853 29.423 30.300 -0.039 0.000 0.858 128 R HN 0.602 nan 8.270 nan 0.000 0.439 129 Q N -1.099 118.612 119.800 -0.149 0.000 2.030 129 Q HA -0.152 4.194 4.340 0.009 0.000 0.204 129 Q C 1.914 177.817 176.000 -0.162 0.000 0.986 129 Q CA 2.101 57.805 55.803 -0.165 0.000 0.843 129 Q CB -0.211 28.353 28.738 -0.290 0.000 0.904 129 Q HN 0.498 nan 8.270 nan 0.000 0.420 130 A N -0.181 122.432 122.820 -0.346 0.000 1.929 130 A HA -0.189 4.136 4.320 0.009 0.000 0.216 130 A C 1.928 179.184 177.584 -0.548 0.000 1.176 130 A CA 1.269 53.075 52.037 -0.384 0.000 0.628 130 A CB -0.497 18.154 19.000 -0.582 0.000 0.816 130 A HN 0.305 nan 8.150 nan 0.000 0.444 131 Q N 0.642 120.116 119.800 -0.543 0.000 2.112 131 Q HA -0.213 4.132 4.340 0.009 0.000 0.206 131 Q C 0.871 176.795 176.000 -0.127 0.000 0.987 131 Q CA 2.420 58.074 55.803 -0.248 0.000 0.858 131 Q CB -0.522 28.178 28.738 -0.062 0.000 0.905 131 Q HN 0.730 nan 8.270 nan 0.000 0.420 132 D N -1.321 119.006 120.400 -0.121 0.000 2.349 132 D HA 0.009 4.655 4.640 0.009 0.000 0.215 132 D C 1.242 177.461 176.300 -0.135 0.000 1.016 132 D CA 0.032 53.977 54.000 -0.092 0.000 0.870 132 D CB 0.199 40.959 40.800 -0.067 0.000 0.917 132 D HN 0.158 nan 8.370 nan 0.000 0.524 133 L N 0.654 121.779 121.223 -0.164 0.000 2.068 133 L HA 0.117 4.462 4.340 0.009 0.000 0.204 133 L C 2.074 178.692 176.870 -0.420 0.000 1.076 133 L CA 1.234 55.877 54.840 -0.328 0.000 0.753 133 L CB -0.656 41.244 42.059 -0.264 0.000 0.910 133 L HN 0.008 nan 8.230 nan 0.000 0.439 134 A N -0.117 122.601 122.820 -0.169 0.000 1.883 134 A HA -0.299 4.026 4.320 0.009 0.000 0.217 134 A C 2.440 180.034 177.584 0.018 0.000 1.186 134 A CA 2.044 54.090 52.037 0.015 0.000 0.624 134 A CB -0.716 18.366 19.000 0.137 0.000 0.822 134 A HN 0.474 nan 8.150 nan 0.000 0.444 135 R N 0.298 120.790 120.500 -0.014 0.000 2.096 135 R HA -0.146 4.199 4.340 0.009 0.000 0.240 135 R C 2.418 178.713 176.300 -0.008 0.000 1.139 135 R CA 2.256 58.359 56.100 0.004 0.000 0.952 135 R CB -0.907 29.387 30.300 -0.010 0.000 0.854 135 R HN 0.477 nan 8.270 nan 0.000 0.436 136 S N -1.177 114.468 115.700 -0.092 0.000 2.419 136 S HA -0.134 4.341 4.470 0.009 0.000 0.233 136 S C 1.291 175.906 174.600 0.025 0.000 1.016 136 S CA 1.010 59.151 58.200 -0.099 0.000 0.974 136 S CB -0.282 62.778 63.200 -0.233 0.000 0.786 136 S HN 0.524 nan 8.310 nan 0.000 0.492 137 Y N 0.716 121.041 120.300 0.041 0.000 2.500 137 Y HA 0.368 4.921 4.550 0.005 0.000 0.270 137 Y C 1.899 177.829 175.900 0.050 0.000 1.134 137 Y CA -0.594 57.533 58.100 0.046 0.000 1.293 137 Y CB -0.692 37.800 38.460 0.053 0.000 1.063 137 Y HN 0.320 nan 8.280 nan 0.000 0.534 138 G N 1.622 110.534 108.800 0.187 0.000 2.256 138 G HA2 -0.257 3.709 3.960 0.009 0.000 0.272 138 G HA3 -0.257 3.709 3.960 0.009 0.000 0.272 138 G C -0.022 174.965 174.900 0.147 0.000 1.076 138 G CA 0.477 45.659 45.100 0.137 0.000 0.882 138 G HN 0.488 nan 8.290 nan 0.000 0.497 139 I N -3.627 117.047 120.570 0.173 0.000 2.969 139 I HA 0.811 4.986 4.170 0.009 0.000 0.307 139 I C -2.578 173.637 176.117 0.164 0.000 1.149 139 I CA -3.427 57.971 61.300 0.165 0.000 1.008 139 I CB 1.995 40.110 38.000 0.193 0.000 1.232 139 I HN -0.110 nan 8.210 nan 0.000 0.435 140 P HA 0.097 nan 4.420 nan 0.000 0.269 140 P C -1.690 175.735 177.300 0.208 0.000 1.215 140 P CA 0.306 63.488 63.100 0.136 0.000 0.780 140 P CB 0.150 31.897 31.700 0.078 0.000 0.898 141 Y N 2.979 123.317 120.300 0.063 0.000 2.328 141 Y HA 0.618 5.173 4.550 0.008 0.000 0.336 141 Y C -1.029 174.885 175.900 0.024 0.000 0.960 141 Y CA -0.911 57.231 58.100 0.069 0.000 1.134 141 Y CB 0.726 39.243 38.460 0.096 0.000 1.166 141 Y HN 0.211 nan 8.280 nan 0.000 0.464 142 I N 6.021 126.255 120.570 -0.560 0.000 2.499 142 I HA 0.290 4.466 4.170 0.009 0.000 0.288 142 I C -0.808 174.908 176.117 -0.668 0.000 1.048 142 I CA -0.792 60.197 61.300 -0.519 0.000 1.062 142 I CB 2.025 39.869 38.000 -0.260 0.000 1.238 142 I HN 0.540 nan 8.210 nan 0.000 0.426 143 E N 4.643 124.503 120.200 -0.566 0.000 2.249 143 E HA 0.420 4.776 4.350 0.009 0.000 0.280 143 E C -0.528 175.912 176.600 -0.268 0.000 1.016 143 E CA -0.352 55.797 56.400 -0.419 0.000 0.830 143 E CB 1.860 31.387 29.700 -0.288 0.000 1.081 143 E HN 0.634 nan 8.360 nan 0.000 0.395 144 T N -0.959 113.453 114.554 -0.236 0.000 2.907 144 T HA 0.559 4.914 4.350 0.009 0.000 0.290 144 T C -0.326 174.289 174.700 -0.142 0.000 1.066 144 T CA -0.957 61.040 62.100 -0.173 0.000 1.012 144 T CB 1.842 70.613 68.868 -0.162 0.000 1.184 144 T HN 0.232 nan 8.240 nan 0.000 0.522 145 S N -0.665 114.962 115.700 -0.122 0.000 2.736 145 S HA 0.582 5.057 4.470 0.009 0.000 0.285 145 S C 1.014 175.541 174.600 -0.122 0.000 1.163 145 S CA -0.193 57.930 58.200 -0.128 0.000 1.025 145 S CB 0.809 63.921 63.200 -0.147 0.000 1.030 145 S HN 1.135 nan 8.310 nan 0.000 0.486 146 A N 4.800 127.569 122.820 -0.085 0.000 2.019 146 A HA -0.015 4.310 4.320 0.009 0.000 0.219 146 A C 1.923 179.404 177.584 -0.173 0.000 1.164 146 A CA 1.809 53.837 52.037 -0.014 0.000 0.644 146 A CB -0.464 18.631 19.000 0.159 0.000 0.805 146 A HN 0.839 nan 8.150 nan 0.000 0.449 147 K N -0.178 119.882 120.400 -0.567 0.000 2.025 147 K HA -0.122 4.203 4.320 0.009 0.000 0.207 147 K C 1.870 178.184 176.600 -0.476 0.000 1.049 147 K CA 2.059 57.694 56.287 -1.086 0.000 0.933 147 K CB -0.272 31.596 32.500 -1.053 0.000 0.714 147 K HN 0.513 nan 8.250 nan 0.000 0.438 148 T N -3.057 111.325 114.554 -0.288 0.000 3.040 148 T HA 0.211 4.566 4.350 0.009 0.000 0.250 148 T C 0.846 175.478 174.700 -0.113 0.000 1.058 148 T CA 0.282 62.280 62.100 -0.170 0.000 0.988 148 T CB 0.129 68.913 68.868 -0.139 0.000 0.993 148 T HN 0.431 nan 8.240 nan 0.000 0.519 149 R N -0.586 119.848 120.500 -0.110 0.000 3.728 149 R HA -0.151 4.195 4.340 0.009 0.000 0.478 149 R C -0.265 175.986 176.300 -0.081 0.000 0.932 149 R CA 0.855 56.910 56.100 -0.076 0.000 1.317 149 R CB -2.199 28.067 30.300 -0.057 0.000 1.987 149 R HN 0.518 nan 8.270 nan 0.000 0.509 150 Q N -0.462 119.283 119.800 -0.091 0.000 2.286 150 Q HA 0.321 4.666 4.340 0.009 0.000 0.290 150 Q C 1.414 177.355 176.000 -0.099 0.000 1.049 150 Q CA 1.967 57.716 55.803 -0.090 0.000 0.923 150 Q CB 0.613 29.295 28.738 -0.093 0.000 1.183 150 Q HN 0.448 nan 8.270 nan 0.000 0.383 151 G N 1.608 110.348 108.800 -0.099 0.000 2.220 151 G HA2 -0.339 3.626 3.960 0.009 0.000 0.269 151 G HA3 -0.339 3.626 3.960 0.009 0.000 0.269 151 G C 0.823 175.659 174.900 -0.107 0.000 0.977 151 G CA 0.460 45.491 45.100 -0.114 0.000 0.634 151 G HN 0.522 nan 8.290 nan 0.000 0.539 152 V N 0.258 120.121 119.914 -0.084 0.000 2.261 152 V HA -0.129 3.997 4.120 0.009 0.000 0.246 152 V C 2.483 178.563 176.094 -0.024 0.000 1.047 152 V CA 2.866 65.151 62.300 -0.024 0.000 1.015 152 V CB -0.479 31.334 31.823 -0.018 0.000 0.642 152 V HN 0.564 nan 8.190 nan 0.000 0.446 153 E N -0.421 119.665 120.200 -0.190 0.000 2.152 153 E HA -0.189 4.167 4.350 0.009 0.000 0.192 153 E C 1.892 178.202 176.600 -0.484 0.000 0.983 153 E CA 1.034 57.133 56.400 -0.501 0.000 0.818 153 E CB -0.114 29.192 29.700 -0.657 0.000 0.758 153 E HN 0.604 nan 8.360 nan 0.000 0.467 154 D N 0.404 120.667 120.400 -0.228 0.000 2.137 154 D HA -0.245 4.401 4.640 0.009 0.000 0.189 154 D C 1.838 178.091 176.300 -0.077 0.000 0.998 154 D CA 1.950 55.885 54.000 -0.108 0.000 0.839 154 D CB -0.219 40.524 40.800 -0.094 0.000 0.962 154 D HN 0.211 nan 8.370 nan 0.000 0.446 155 A N -0.502 122.250 122.820 -0.114 0.000 1.892 155 A HA -0.197 4.129 4.320 0.009 0.000 0.218 155 A C 2.172 179.652 177.584 -0.173 0.000 1.188 155 A CA 1.418 53.351 52.037 -0.173 0.000 0.631 155 A CB -1.115 17.726 19.000 -0.265 0.000 0.822 155 A HN 0.268 nan 8.150 nan 0.000 0.447 156 F N -1.960 117.924 119.950 -0.109 0.000 2.206 156 F HA -0.090 4.443 4.527 0.010 0.000 0.298 156 F C 2.265 178.118 175.800 0.088 0.000 1.090 156 F CA 1.233 59.207 58.000 -0.044 0.000 1.323 156 F CB -0.341 38.614 39.000 -0.075 0.000 1.028 156 F HN 0.255 nan 8.300 nan 0.000 0.492 157 Y N -0.205 120.147 120.300 0.086 0.000 2.286 157 Y HA -0.095 4.460 4.550 0.008 0.000 0.293 157 Y C 2.648 178.524 175.900 -0.041 0.000 1.124 157 Y CA 0.895 58.997 58.100 0.002 0.000 1.178 157 Y CB -1.652 36.809 38.460 0.002 0.000 1.010 157 Y HN -0.026 nan 8.280 nan 0.000 0.536 158 T N 1.083 115.712 114.554 0.124 0.000 2.684 158 T HA -0.184 4.172 4.350 0.009 0.000 0.267 158 T C 2.098 176.802 174.700 0.008 0.000 1.036 158 T CA 1.411 63.537 62.100 0.044 0.000 1.148 158 T CB -0.684 68.192 68.868 0.012 0.000 0.863 158 T HN 0.178 nan 8.240 nan 0.000 0.436 159 L N 1.401 122.615 121.223 -0.014 0.000 2.042 159 L HA -0.048 4.297 4.340 0.009 0.000 0.210 159 L C 2.406 179.232 176.870 -0.073 0.000 1.076 159 L CA 1.508 56.324 54.840 -0.041 0.000 0.749 159 L CB -0.806 41.208 42.059 -0.074 0.000 0.893 159 L HN 0.079 nan 8.230 nan 0.000 0.432 160 V N 0.115 119.961 119.914 -0.113 0.000 2.392 160 V HA -0.290 3.835 4.120 0.009 0.000 0.249 160 V C 2.716 178.652 176.094 -0.262 0.000 1.059 160 V CA 2.149 64.250 62.300 -0.331 0.000 1.051 160 V CB -0.740 30.822 31.823 -0.434 0.000 0.658 160 V HN 0.492 nan 8.190 nan 0.000 0.455 161 R N -0.583 119.847 120.500 -0.117 0.000 2.115 161 R HA -0.078 4.267 4.340 0.009 0.000 0.226 161 R C 2.272 178.571 176.300 -0.001 0.000 1.100 161 R CA 0.791 56.862 56.100 -0.049 0.000 0.980 161 R CB -0.258 30.032 30.300 -0.016 0.000 0.875 161 R HN 0.461 nan 8.270 nan 0.000 0.445 162 E N 1.160 121.361 120.200 0.001 0.000 2.085 162 E HA -0.174 4.181 4.350 0.009 0.000 0.194 162 E C 2.012 178.646 176.600 0.056 0.000 0.994 162 E CA 1.226 57.646 56.400 0.033 0.000 0.801 162 E CB -0.148 29.567 29.700 0.025 0.000 0.743 162 E HN 0.365 nan 8.360 nan 0.000 0.453 163 I N 0.551 121.138 120.570 0.029 0.000 2.315 163 I HA -0.226 3.949 4.170 0.009 0.000 0.248 163 I C 2.541 178.755 176.117 0.162 0.000 1.117 163 I CA 0.819 62.170 61.300 0.085 0.000 1.404 163 I CB -0.188 37.876 38.000 0.106 0.000 1.071 163 I HN -0.019 nan 8.210 nan 0.000 0.419 164 R N 0.551 121.125 120.500 0.124 0.000 2.096 164 R HA -0.195 4.150 4.340 0.009 0.000 0.235 164 R C 2.061 178.432 176.300 0.120 0.000 1.127 164 R CA 1.371 57.556 56.100 0.142 0.000 0.968 164 R CB -0.325 30.032 30.300 0.095 0.000 0.861 164 R HN 0.462 nan 8.270 nan 0.000 0.440 165 Q N -0.970 118.895 119.800 0.108 0.000 2.451 165 Q HA -0.021 4.325 4.340 0.009 0.000 0.206 165 Q C 0.266 176.342 176.000 0.126 0.000 0.947 165 Q CA 0.257 56.117 55.803 0.096 0.000 0.937 165 Q CB 0.142 28.927 28.738 0.078 0.000 1.025 165 Q HN 0.338 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.103 119.070 0.055 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.080 56.048 0.054 0.000 1.023 166 H CB 0.000 29.800 29.762 0.063 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496