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 3gft_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG HEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI DATA SEQUENCE KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ DATA SEQUENCE GVDDAFYTLV REIRKHK 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 T N 2.060 116.549 114.554 -0.108 0.000 2.870 2 T HA 0.262 4.612 4.350 0.000 0.000 0.300 2 T C -0.407 174.103 174.700 -0.316 0.000 0.989 2 T CA -0.028 61.930 62.100 -0.237 0.000 1.139 2 T CB 0.863 69.559 68.868 -0.286 0.000 0.920 2 T HN 0.607 nan 8.240 nan 0.000 0.537 3 E N 1.912 121.880 120.200 -0.387 0.000 2.195 3 E HA 0.386 4.736 4.350 0.000 0.000 0.271 3 E C -1.486 174.820 176.600 -0.490 0.000 0.923 3 E CA -0.756 55.462 56.400 -0.304 0.000 0.790 3 E CB 0.944 30.559 29.700 -0.142 0.000 1.155 3 E HN 0.587 nan 8.360 nan 0.000 0.402 4 Y N 1.911 122.211 120.300 0.000 0.000 2.338 4 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 4 Y C -0.331 175.567 175.900 -0.003 0.000 0.968 4 Y CA -0.934 57.167 58.100 0.002 0.000 1.123 4 Y CB 1.652 40.117 38.460 0.008 0.000 1.165 4 Y HN 0.246 nan 8.280 nan 0.000 0.452 5 K N 5.123 125.593 120.400 0.117 0.000 2.250 5 K HA 0.428 4.748 4.320 0.000 0.000 0.285 5 K C -1.028 175.557 176.600 -0.024 0.000 1.097 5 K CA -0.058 56.252 56.287 0.039 0.000 0.913 5 K CB 0.330 32.837 32.500 0.011 0.000 1.179 5 K HN 0.536 nan 8.250 nan 0.000 0.462 6 L N 2.905 124.123 121.223 -0.007 0.000 2.322 6 L HA 0.557 4.897 4.340 0.000 0.000 0.279 6 L C -0.316 176.493 176.870 -0.101 0.000 1.036 6 L CA -1.319 53.480 54.840 -0.069 0.000 0.807 6 L CB 1.485 43.594 42.059 0.082 0.000 1.226 6 L HN 0.173 nan 8.230 nan 0.000 0.433 7 V N 2.970 122.732 119.914 -0.252 0.000 2.588 7 V HA 0.407 4.527 4.120 0.000 0.000 0.304 7 V C -0.174 175.929 176.094 0.015 0.000 1.042 7 V CA -0.686 61.548 62.300 -0.110 0.000 0.877 7 V CB 2.391 34.135 31.823 -0.131 0.000 0.996 7 V HN 0.447 nan 8.190 nan 0.000 0.425 8 V N 5.571 125.531 119.914 0.076 0.000 2.328 8 V HA 0.599 4.719 4.120 0.000 0.000 0.278 8 V C 0.012 176.146 176.094 0.067 0.000 1.021 8 V CA -0.447 61.885 62.300 0.054 0.000 0.838 8 V CB 1.419 33.268 31.823 0.044 0.000 0.999 8 V HN 0.764 nan 8.190 nan 0.000 0.447 9 V N 2.108 122.040 119.914 0.030 0.000 3.046 9 V HA 1.163 5.283 4.120 0.000 0.000 0.316 9 V C 0.091 175.987 176.094 -0.330 0.000 1.104 9 V CA -0.112 62.127 62.300 -0.102 0.000 1.006 9 V CB 1.675 33.476 31.823 -0.037 0.000 1.058 9 V HN 1.456 nan 8.190 nan 0.000 0.440 10 G N 0.165 108.528 108.800 -0.728 0.000 2.321 10 G HA2 0.605 4.565 3.960 0.000 0.000 0.339 10 G HA3 0.605 4.565 3.960 0.000 0.000 0.339 10 G C -0.381 174.338 174.900 -0.301 0.000 1.518 10 G CA -0.102 44.587 45.100 -0.685 0.000 0.994 10 G HN 1.993 nan 8.290 nan 0.000 0.668 11 A N -0.351 122.493 122.820 0.040 0.000 2.475 11 A HA 0.648 4.968 4.320 0.000 0.000 0.239 11 A C 1.429 179.099 177.584 0.144 0.000 1.087 11 A CA 0.956 53.138 52.037 0.241 0.000 0.779 11 A CB -0.063 19.101 19.000 0.273 0.000 1.036 11 A HN 2.402 nan 8.150 nan 0.000 0.506 12 G N -1.201 107.700 108.800 0.168 0.000 2.313 12 G HA2 0.517 4.477 3.960 0.000 0.000 0.250 12 G HA3 0.517 4.477 3.960 0.000 0.000 0.250 12 G C 1.159 176.087 174.900 0.047 0.000 1.281 12 G CA 0.498 45.692 45.100 0.156 0.000 0.917 12 G HN 2.325 nan 8.290 nan 0.000 0.501 13 G N 0.197 108.961 108.800 -0.061 0.000 2.175 13 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 13 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 13 G C 1.249 176.040 174.900 -0.182 0.000 0.982 13 G CA 0.743 45.633 45.100 -0.351 0.000 0.641 13 G HN 1.942 nan 8.290 nan 0.000 0.527 14 V N -2.118 117.761 119.914 -0.058 0.000 3.041 14 V HA 0.527 4.647 4.120 0.000 0.000 0.260 14 V C 1.895 177.967 176.094 -0.037 0.000 1.105 14 V CA 1.831 64.118 62.300 -0.020 0.000 1.125 14 V CB -0.105 31.736 31.823 0.030 0.000 0.730 14 V HN 2.266 nan 8.190 nan 0.000 0.479 15 G N 0.033 108.811 108.800 -0.036 0.000 2.145 15 G HA2 -0.191 3.769 3.960 0.000 0.000 0.145 15 G HA3 -0.191 3.769 3.960 0.000 0.000 0.145 15 G C 0.532 175.432 174.900 -0.001 0.000 1.017 15 G CA 0.239 45.330 45.100 -0.015 0.000 0.682 15 G HN 0.455 nan 8.290 nan 0.000 0.504 16 K N 0.465 120.868 120.400 0.005 0.000 2.063 16 K HA -0.070 4.250 4.320 0.000 0.000 0.208 16 K C 2.574 179.190 176.600 0.026 0.000 1.048 16 K CA 1.803 58.098 56.287 0.014 0.000 0.928 16 K CB -0.196 32.318 32.500 0.023 0.000 0.713 16 K HN 0.322 nan 8.250 nan 0.000 0.442 17 S N 0.611 116.331 115.700 0.033 0.000 2.371 17 S HA -0.074 4.396 4.470 0.000 0.000 0.224 17 S C 2.124 176.710 174.600 -0.024 0.000 1.029 17 S CA 1.015 59.223 58.200 0.014 0.000 0.978 17 S CB -0.147 63.088 63.200 0.058 0.000 0.833 17 S HN 0.428 nan 8.310 nan 0.000 0.466 18 A N 1.480 124.294 122.820 -0.010 0.000 1.940 18 A HA -0.033 4.287 4.320 0.000 0.000 0.219 18 A C 2.097 179.699 177.584 0.031 0.000 1.176 18 A CA 1.166 53.194 52.037 -0.014 0.000 0.631 18 A CB -0.732 18.283 19.000 0.025 0.000 0.814 18 A HN 0.447 nan 8.150 nan 0.000 0.446 19 L N -0.863 120.386 121.223 0.044 0.000 2.056 19 L HA -0.152 4.188 4.340 0.000 0.000 0.207 19 L C 2.788 179.713 176.870 0.091 0.000 1.078 19 L CA 1.797 56.692 54.840 0.091 0.000 0.749 19 L CB -0.717 41.403 42.059 0.101 0.000 0.901 19 L HN 0.369 nan 8.230 nan 0.000 0.433 20 T N -0.176 114.383 114.554 0.007 0.000 2.812 20 T HA -0.071 4.279 4.350 0.000 0.000 0.264 20 T C 1.887 176.383 174.700 -0.339 0.000 1.042 20 T CA 1.107 63.089 62.100 -0.197 0.000 1.140 20 T CB -0.103 68.560 68.868 -0.341 0.000 0.870 20 T HN 0.182 nan 8.240 nan 0.000 0.445 21 I N 0.953 121.379 120.570 -0.239 0.000 2.439 21 I HA -0.127 4.043 4.170 0.000 0.000 0.251 21 I C 2.757 178.845 176.117 -0.050 0.000 1.139 21 I CA 0.890 62.105 61.300 -0.141 0.000 1.438 21 I CB -0.265 37.712 38.000 -0.038 0.000 1.085 21 I HN 0.156 nan 8.210 nan 0.000 0.427 22 Q N 1.225 121.007 119.800 -0.031 0.000 2.084 22 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 22 Q C 2.064 178.038 176.000 -0.043 0.000 0.978 22 Q CA 1.760 57.567 55.803 0.007 0.000 0.844 22 Q CB -0.381 28.381 28.738 0.041 0.000 0.898 22 Q HN 0.458 nan 8.270 nan 0.000 0.426 23 L N -0.610 120.540 121.223 -0.121 0.000 2.056 23 L HA -0.089 4.251 4.340 0.000 0.000 0.207 23 L C 1.832 178.605 176.870 -0.163 0.000 1.078 23 L CA 1.486 56.200 54.840 -0.209 0.000 0.749 23 L CB -0.297 41.447 42.059 -0.524 0.000 0.901 23 L HN 0.266 nan 8.230 nan 0.000 0.433 24 I N -1.061 119.414 120.570 -0.158 0.000 2.400 24 I HA -0.106 4.064 4.170 0.000 0.000 0.248 24 I C 2.067 178.176 176.117 -0.014 0.000 1.109 24 I CA 1.191 62.442 61.300 -0.082 0.000 1.425 24 I CB -0.875 37.089 38.000 -0.059 0.000 1.094 24 I HN 0.449 nan 8.210 nan 0.000 0.425 25 Q N -0.305 119.499 119.800 0.007 0.000 2.280 25 Q HA 0.115 4.455 4.340 0.000 0.000 0.228 25 Q C -0.235 175.806 176.000 0.069 0.000 0.857 25 Q CA -0.092 55.739 55.803 0.047 0.000 0.939 25 Q CB 0.653 29.439 28.738 0.080 0.000 1.114 25 Q HN 0.394 nan 8.270 nan 0.000 0.514 26 N N 0.707 119.442 118.700 0.058 0.000 2.747 26 N HA -0.206 4.534 4.740 0.000 0.000 0.249 26 N C -1.032 174.564 175.510 0.143 0.000 1.107 26 N CA 0.686 53.777 53.050 0.068 0.000 0.707 26 N CB -0.910 37.604 38.487 0.046 0.000 1.054 26 N HN 0.343 nan 8.380 nan 0.000 0.555 27 H N -0.525 118.567 119.070 0.036 0.000 2.589 27 H HA 0.519 5.075 4.556 0.000 0.000 0.351 27 H C -1.355 174.037 175.328 0.107 0.000 1.074 27 H CA -0.904 55.181 56.048 0.062 0.000 1.203 27 H CB 0.600 30.379 29.762 0.028 0.000 1.558 27 H HN 0.058 nan 8.280 nan 0.000 0.522 28 F N 6.744 126.389 119.950 -0.508 0.000 2.411 28 F HA 0.372 4.899 4.527 0.000 0.000 0.355 28 F C -0.693 174.728 175.800 -0.631 0.000 1.117 28 F CA -0.845 56.895 58.000 -0.433 0.000 1.139 28 F CB 0.636 39.497 39.000 -0.231 0.000 1.120 28 F HN 0.397 nan 8.300 nan 0.000 0.493 29 V N 3.498 122.745 119.914 -1.112 0.000 2.364 29 V HA 0.346 4.467 4.120 0.000 0.000 0.272 29 V C 0.244 175.661 176.094 -1.129 0.000 1.036 29 V CA -0.430 61.375 62.300 -0.825 0.000 0.880 29 V CB 1.242 32.858 31.823 -0.345 0.000 0.991 29 V HN 0.861 nan 8.190 nan 0.000 0.460 30 D N 3.125 123.113 120.400 -0.686 0.000 2.305 30 D HA -0.027 4.613 4.640 0.000 0.000 0.206 30 D C 1.042 177.251 176.300 -0.151 0.000 0.974 30 D CA 0.482 54.262 54.000 -0.367 0.000 0.871 30 D CB 0.369 41.133 40.800 -0.060 0.000 0.947 30 D HN 0.874 nan 8.370 nan 0.000 0.516 31 E N 0.093 120.222 120.200 -0.119 0.000 2.373 31 E HA -0.051 4.299 4.350 0.000 0.000 0.263 31 E C -0.925 175.710 176.600 0.059 0.000 1.073 31 E CA -0.500 55.895 56.400 -0.009 0.000 0.894 31 E CB 0.643 30.340 29.700 -0.004 0.000 1.008 31 E HN 0.149 nan 8.360 nan 0.000 0.420 32 Y N 2.313 122.586 120.300 -0.045 0.000 2.434 32 Y HA 0.239 4.789 4.550 0.000 0.000 0.341 32 Y C -1.244 174.648 175.900 -0.014 0.000 0.965 32 Y CA -1.716 56.368 58.100 -0.027 0.000 1.205 32 Y CB 0.510 38.966 38.460 -0.006 0.000 1.121 32 Y HN 0.354 nan 8.280 nan 0.000 0.507 33 D N 8.708 129.105 120.400 -0.005 0.000 2.472 33 D HA 0.261 4.901 4.640 0.000 0.000 0.234 33 D C -2.520 173.669 176.300 -0.185 0.000 1.088 33 D CA -1.317 52.597 54.000 -0.144 0.000 0.882 33 D CB 1.213 41.990 40.800 -0.037 0.000 1.037 33 D HN 0.372 nan 8.370 nan 0.000 0.520 34 P HA 0.014 nan 4.420 nan 0.000 0.264 34 P C -0.151 177.117 177.300 -0.053 0.000 1.183 34 P CA 0.184 63.140 63.100 -0.240 0.000 0.763 34 P CB 0.548 32.063 31.700 -0.308 0.000 0.807 35 T N 2.863 117.439 114.554 0.037 0.000 2.875 35 T HA 0.360 4.710 4.350 0.000 0.000 0.284 35 T C 1.436 176.164 174.700 0.046 0.000 0.995 35 T CA -0.349 61.779 62.100 0.047 0.000 1.060 35 T CB 0.984 69.899 68.868 0.078 0.000 0.967 35 T HN 0.214 nan 8.240 nan 0.000 0.476 36 I N 0.450 121.036 120.570 0.026 0.000 2.962 36 I HA 0.307 4.477 4.170 0.000 0.000 0.246 36 I C 0.869 176.989 176.117 0.004 0.000 1.091 36 I CA 0.193 61.512 61.300 0.031 0.000 1.469 36 I CB 0.424 38.435 38.000 0.018 0.000 1.324 36 I HN 0.532 nan 8.210 nan 0.000 0.461 37 E N 1.091 121.266 120.200 -0.041 0.000 2.415 37 E HA 0.190 4.540 4.350 0.000 0.000 0.302 37 E C -1.977 174.561 176.600 -0.104 0.000 0.907 37 E CA -0.353 55.967 56.400 -0.133 0.000 0.798 37 E CB 1.422 30.985 29.700 -0.229 0.000 1.315 37 E HN 0.070 nan 8.360 nan 0.000 0.396 38 D N 1.818 122.176 120.400 -0.070 0.000 2.738 38 D HA 0.308 4.948 4.640 0.000 0.000 0.237 38 D C -0.908 175.371 176.300 -0.034 0.000 1.123 38 D CA -0.346 53.619 54.000 -0.060 0.000 0.856 38 D CB 2.125 42.944 40.800 0.032 0.000 1.552 38 D HN 0.332 nan 8.370 nan 0.000 0.480 39 S N 1.083 116.681 115.700 -0.169 0.000 2.500 39 S HA 0.757 5.227 4.470 0.000 0.000 0.301 39 S C -1.332 173.125 174.600 -0.237 0.000 1.092 39 S CA -0.530 57.619 58.200 -0.085 0.000 1.030 39 S CB 1.066 64.220 63.200 -0.077 0.000 1.031 39 S HN 0.330 nan 8.310 nan 0.000 0.483 40 Y N 0.649 120.931 120.300 -0.029 0.000 2.605 40 Y HA 0.765 5.315 4.550 0.000 0.000 0.343 40 Y C 0.235 176.116 175.900 -0.032 0.000 1.036 40 Y CA -1.088 56.993 58.100 -0.033 0.000 1.065 40 Y CB 2.009 40.444 38.460 -0.041 0.000 1.288 40 Y HN 0.850 nan 8.280 nan 0.000 0.481 41 R N 1.379 121.961 120.500 0.136 0.000 2.604 41 R HA 0.620 4.960 4.340 0.000 0.000 0.281 41 R C -1.902 174.422 176.300 0.040 0.000 1.020 41 R CA -0.887 55.249 56.100 0.060 0.000 0.899 41 R CB 1.787 32.102 30.300 0.026 0.000 1.205 41 R HN 0.751 nan 8.270 nan 0.000 0.450 42 K N 2.305 122.717 120.400 0.018 0.000 2.561 42 K HA 0.170 4.490 4.320 0.000 0.000 0.254 42 K C -1.752 174.852 176.600 0.006 0.000 0.942 42 K CA -0.617 55.672 56.287 0.003 0.000 0.818 42 K CB 2.160 34.643 32.500 -0.028 0.000 1.306 42 K HN 0.600 nan 8.250 nan 0.000 0.435 43 Q N 3.036 122.839 119.800 0.005 0.000 2.256 43 Q HA 0.506 4.846 4.340 0.000 0.000 0.254 43 Q C -0.927 175.072 176.000 -0.002 0.000 0.916 43 Q CA -0.687 55.118 55.803 0.003 0.000 0.932 43 Q CB 1.409 30.147 28.738 0.000 0.000 1.207 43 Q HN 0.478 nan 8.270 nan 0.000 0.426 44 V N 0.310 120.213 119.914 -0.018 0.000 3.147 44 V HA 0.695 4.815 4.120 0.000 0.000 0.306 44 V C -1.163 174.875 176.094 -0.095 0.000 1.209 44 V CA -0.947 61.320 62.300 -0.055 0.000 1.023 44 V CB 2.060 33.824 31.823 -0.099 0.000 1.059 44 V HN 0.456 nan 8.190 nan 0.000 0.435 45 V N 3.431 123.272 119.914 -0.122 0.000 2.384 45 V HA 0.595 4.715 4.120 0.000 0.000 0.287 45 V C -0.287 175.665 176.094 -0.237 0.000 1.020 45 V CA -0.208 62.019 62.300 -0.121 0.000 0.850 45 V CB 1.101 32.891 31.823 -0.055 0.000 0.987 45 V HN 0.756 nan 8.190 nan 0.000 0.436 46 I N 3.699 124.125 120.570 -0.240 0.000 2.447 46 I HA 0.457 4.627 4.170 0.000 0.000 0.287 46 I C -0.248 175.797 176.117 -0.120 0.000 1.023 46 I CA -0.583 60.547 61.300 -0.283 0.000 1.083 46 I CB 1.845 39.604 38.000 -0.402 0.000 1.245 46 I HN 0.555 nan 8.210 nan 0.000 0.434 47 D N 5.242 125.601 120.400 -0.069 0.000 2.708 47 D HA -0.199 4.441 4.640 0.000 0.000 0.236 47 D C 1.173 177.462 176.300 -0.018 0.000 1.146 47 D CA 1.728 55.713 54.000 -0.025 0.000 0.662 47 D CB -0.987 39.803 40.800 -0.017 0.000 1.059 47 D HN 1.157 nan 8.370 nan 0.000 0.428 48 G N -0.446 108.340 108.800 -0.023 0.000 2.189 48 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 48 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 48 G C 0.060 174.953 174.900 -0.012 0.000 0.975 48 G CA 0.625 45.717 45.100 -0.013 0.000 0.644 48 G HN 0.504 nan 8.290 nan 0.000 0.537 49 E N 0.515 120.705 120.200 -0.016 0.000 2.151 49 E HA 0.505 4.855 4.350 0.000 0.000 0.275 49 E C 0.037 176.634 176.600 -0.005 0.000 0.936 49 E CA -0.297 56.103 56.400 0.000 0.000 0.777 49 E CB 1.437 31.152 29.700 0.025 0.000 1.108 49 E HN 0.072 nan 8.360 nan 0.000 0.401 50 T N 2.316 116.871 114.554 0.001 0.000 2.884 50 T HA 0.351 4.701 4.350 0.000 0.000 0.298 50 T C -0.438 174.277 174.700 0.024 0.000 0.998 50 T CA -0.352 61.747 62.100 -0.002 0.000 1.124 50 T CB -0.204 68.661 68.868 -0.006 0.000 0.931 50 T HN 0.660 nan 8.240 nan 0.000 0.531 51 C N 4.269 123.588 119.300 0.032 0.000 3.239 51 C HA 0.754 5.214 4.460 0.000 0.000 0.317 51 C C -1.008 174.014 174.990 0.054 0.000 1.310 51 C CA -1.501 57.560 59.018 0.072 0.000 1.371 51 C CB 0.251 28.151 27.740 0.267 0.000 1.714 51 C HN 0.805 nan 8.230 nan 0.000 0.473 52 L N 2.037 123.285 121.223 0.041 0.000 2.262 52 L HA 0.649 4.989 4.340 0.000 0.000 0.288 52 L C -0.496 176.419 176.870 0.076 0.000 1.035 52 L CA -0.521 54.337 54.840 0.031 0.000 0.820 52 L CB 0.616 42.672 42.059 -0.006 0.000 1.204 52 L HN 0.725 nan 8.230 nan 0.000 0.424 53 L N 4.624 125.896 121.223 0.081 0.000 2.265 53 L HA 0.397 4.737 4.340 0.000 0.000 0.288 53 L C -0.310 176.600 176.870 0.066 0.000 1.058 53 L CA -0.344 54.557 54.840 0.101 0.000 0.809 53 L CB 1.010 43.112 42.059 0.072 0.000 1.179 53 L HN 0.529 nan 8.230 nan 0.000 0.429 54 D N 4.644 125.089 120.400 0.074 0.000 2.303 54 D HA 0.476 5.116 4.640 0.000 0.000 0.236 54 D C -0.671 175.676 176.300 0.077 0.000 1.068 54 D CA -0.281 53.755 54.000 0.061 0.000 0.830 54 D CB 1.716 42.539 40.800 0.038 0.000 1.109 54 D HN 0.293 nan 8.370 nan 0.000 0.496 55 I N 3.807 124.437 120.570 0.100 0.000 2.389 55 I HA 0.172 4.342 4.170 0.000 0.000 0.288 55 I C -0.480 175.721 176.117 0.140 0.000 0.999 55 I CA -0.944 60.431 61.300 0.125 0.000 1.129 55 I CB 1.930 40.000 38.000 0.117 0.000 1.288 55 I HN 0.098 nan 8.210 nan 0.000 0.444 56 L N 6.576 127.851 121.223 0.087 0.000 2.255 56 L HA 0.410 4.750 4.340 0.000 0.000 0.289 56 L C -0.527 176.382 176.870 0.065 0.000 1.046 56 L CA 0.015 54.883 54.840 0.047 0.000 0.816 56 L CB 0.736 42.791 42.059 -0.005 0.000 1.197 56 L HN 0.457 nan 8.230 nan 0.000 0.427 57 D N 2.882 123.334 120.400 0.086 0.000 2.280 57 D HA 0.461 5.101 4.640 0.000 0.000 0.236 57 D C -0.272 176.047 176.300 0.032 0.000 1.082 57 D CA -0.069 53.986 54.000 0.091 0.000 0.834 57 D CB 1.165 42.063 40.800 0.164 0.000 1.100 57 D HN 0.655 nan 8.370 nan 0.000 0.486 58 T N 0.310 114.898 114.554 0.058 0.000 2.949 58 T HA 0.777 5.127 4.350 0.000 0.000 0.287 58 T C 0.034 174.803 174.700 0.113 0.000 1.034 58 T CA -1.020 61.128 62.100 0.081 0.000 1.018 58 T CB 1.389 70.381 68.868 0.206 0.000 1.135 58 T HN 0.382 nan 8.240 nan 0.000 0.532 59 A N 0.311 123.222 122.820 0.151 0.000 2.366 59 A HA 0.614 4.934 4.320 0.000 0.000 0.272 59 A C 1.428 179.128 177.584 0.193 0.000 1.135 59 A CA -0.177 51.954 52.037 0.157 0.000 0.804 59 A CB -0.097 18.994 19.000 0.151 0.000 1.064 59 A HN 1.158 nan 8.150 nan 0.000 0.499 60 G N 0.112 109.022 108.800 0.184 0.000 2.426 60 G HA2 0.300 4.260 3.960 0.000 0.000 0.214 60 G HA3 0.300 4.260 3.960 0.000 0.000 0.214 60 G C 0.740 175.787 174.900 0.244 0.000 1.156 60 G CA 1.069 46.297 45.100 0.213 0.000 0.802 60 G HN 1.416 nan 8.290 nan 0.000 0.534 61 H N -0.248 118.938 119.070 0.193 0.000 2.556 61 H HA 0.767 5.323 4.556 0.000 0.000 0.240 61 H C -0.564 174.845 175.328 0.136 0.000 1.543 61 H CA -0.198 55.944 56.048 0.157 0.000 1.287 61 H CB 0.040 29.884 29.762 0.135 0.000 1.529 61 H HN 0.360 nan 8.280 nan 0.000 0.553 62 E N 1.937 122.229 120.200 0.153 0.000 2.274 62 E HA 0.270 4.621 4.350 0.000 0.000 0.269 62 E C -0.627 176.046 176.600 0.121 0.000 0.891 62 E CA -0.414 56.064 56.400 0.131 0.000 0.784 62 E CB 1.556 31.349 29.700 0.154 0.000 1.225 62 E HN 0.830 nan 8.360 nan 0.000 0.412 63 E N 1.559 121.815 120.200 0.094 0.000 3.196 63 E HA 0.026 4.376 4.350 0.000 0.000 0.268 63 E C -0.510 176.161 176.600 0.118 0.000 1.430 63 E CA -0.500 55.963 56.400 0.104 0.000 1.176 63 E CB 0.296 30.052 29.700 0.093 0.000 1.228 63 E HN 0.431 nan 8.360 nan 0.000 0.730 64 Y N 0.744 121.066 120.300 0.036 0.000 2.712 64 Y HA 0.059 4.609 4.550 0.000 0.000 0.333 64 Y C -0.311 175.602 175.900 0.022 0.000 1.225 64 Y CA 0.567 58.682 58.100 0.025 0.000 1.499 64 Y CB 0.574 39.041 38.460 0.012 0.000 1.288 64 Y HN 0.170 nan 8.280 nan 0.000 0.575 65 S N 3.847 118.887 115.700 -1.100 0.000 2.562 65 S HA 0.605 5.075 4.470 0.000 0.000 0.274 65 S C 0.067 174.079 174.600 -0.980 0.000 1.160 65 S CA -0.218 57.476 58.200 -0.844 0.000 0.933 65 S CB 0.886 63.894 63.200 -0.319 0.000 1.100 65 S HN 1.013 nan 8.310 nan 0.000 0.468 66 A N 4.667 127.107 122.820 -0.634 0.000 2.016 66 A HA 0.087 4.407 4.320 0.000 0.000 0.217 66 A C 1.858 179.322 177.584 -0.200 0.000 1.162 66 A CA 0.861 52.724 52.037 -0.291 0.000 0.662 66 A CB -0.362 18.590 19.000 -0.080 0.000 0.812 66 A HN 0.715 nan 8.150 nan 0.000 0.450 67 M N -0.714 118.776 119.600 -0.184 0.000 2.200 67 M HA 0.012 4.492 4.480 0.000 0.000 0.265 67 M C 2.090 178.299 176.300 -0.152 0.000 1.066 67 M CA 1.344 56.593 55.300 -0.084 0.000 1.127 67 M CB -1.180 31.413 32.600 -0.012 0.000 1.379 67 M HN 0.590 nan 8.290 nan 0.000 0.420 68 R N 0.621 120.950 120.500 -0.285 0.000 2.062 68 R HA -0.160 4.181 4.340 0.000 0.000 0.231 68 R C 1.534 177.380 176.300 -0.756 0.000 1.136 68 R CA 1.876 57.598 56.100 -0.630 0.000 0.948 68 R CB -0.099 29.998 30.300 -0.339 0.000 0.845 68 R HN 0.190 nan 8.270 nan 0.000 0.430 69 D N 0.255 120.414 120.400 -0.401 0.000 2.158 69 D HA -0.217 4.423 4.640 0.000 0.000 0.197 69 D C 1.830 178.013 176.300 -0.194 0.000 0.995 69 D CA 1.237 55.088 54.000 -0.248 0.000 0.846 69 D CB -0.163 40.559 40.800 -0.130 0.000 0.941 69 D HN 0.377 nan 8.370 nan 0.000 0.456 70 Q N -0.763 118.929 119.800 -0.180 0.000 2.016 70 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 70 Q C 2.210 178.215 176.000 0.008 0.000 0.978 70 Q CA 1.315 57.084 55.803 -0.058 0.000 0.833 70 Q CB -0.168 28.560 28.738 -0.017 0.000 0.895 70 Q HN 0.537 nan 8.270 nan 0.000 0.427 71 Y N -1.390 118.933 120.300 0.038 0.000 2.314 71 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 71 Y C 1.740 177.695 175.900 0.092 0.000 1.129 71 Y CA 0.787 58.919 58.100 0.053 0.000 1.201 71 Y CB -0.552 37.934 38.460 0.044 0.000 0.999 71 Y HN 0.061 nan 8.280 nan 0.000 0.541 72 M N 0.667 120.260 119.600 -0.012 0.000 2.213 72 M HA -0.120 4.360 4.480 0.000 0.000 0.263 72 M C 2.261 178.724 176.300 0.271 0.000 1.062 72 M CA 1.506 56.925 55.300 0.199 0.000 1.105 72 M CB -0.753 31.838 32.600 -0.015 0.000 1.385 72 M HN 0.385 nan 8.290 nan 0.000 0.417 73 R N 0.391 120.969 120.500 0.129 0.000 2.235 73 R HA -0.078 4.262 4.340 0.000 0.000 0.213 73 R C 1.982 178.367 176.300 0.141 0.000 1.059 73 R CA 1.544 57.717 56.100 0.122 0.000 0.997 73 R CB -0.025 30.308 30.300 0.055 0.000 0.884 73 R HN 0.469 nan 8.270 nan 0.000 0.462 74 T N -3.008 111.632 114.554 0.144 0.000 3.088 74 T HA 0.102 4.452 4.350 0.000 0.000 0.259 74 T C 0.933 175.679 174.700 0.077 0.000 1.122 74 T CA 0.266 62.428 62.100 0.105 0.000 1.095 74 T CB 0.213 69.141 68.868 0.100 0.000 0.930 74 T HN 0.188 nan 8.240 nan 0.000 0.508 75 G N 0.610 109.465 108.800 0.091 0.000 2.378 75 G HA2 0.344 4.304 3.960 0.000 0.000 0.255 75 G HA3 0.344 4.304 3.960 0.000 0.000 0.255 75 G C 0.278 175.129 174.900 -0.082 0.000 1.270 75 G CA -0.535 44.473 45.100 -0.154 0.000 0.876 75 G HN 0.464 nan 8.290 nan 0.000 0.521 76 E N 1.111 121.236 120.200 -0.125 0.000 2.276 76 E HA 0.178 4.528 4.350 0.000 0.000 0.193 76 E C 1.234 177.814 176.600 -0.033 0.000 0.983 76 E CA 0.457 56.861 56.400 0.006 0.000 0.861 76 E CB 0.638 30.390 29.700 0.086 0.000 0.817 76 E HN 0.558 nan 8.360 nan 0.000 0.485 77 G N 0.271 108.922 108.800 -0.248 0.000 2.718 77 G HA2 0.535 4.495 3.960 0.000 0.000 0.295 77 G HA3 0.535 4.495 3.960 0.000 0.000 0.295 77 G C -1.596 173.003 174.900 -0.502 0.000 1.421 77 G CA -0.717 44.276 45.100 -0.179 0.000 0.902 77 G HN -0.038 nan 8.290 nan 0.000 0.501 78 F N 0.514 120.459 119.950 -0.009 0.000 2.529 78 F HA 0.494 5.021 4.527 0.000 0.000 0.320 78 F C 0.237 176.010 175.800 -0.044 0.000 1.118 78 F CA -0.812 57.180 58.000 -0.013 0.000 0.915 78 F CB 2.379 41.372 39.000 -0.012 0.000 1.161 78 F HN 0.080 nan 8.300 nan 0.000 0.445 79 L N 3.474 124.729 121.223 0.052 0.000 2.265 79 L HA 0.353 4.693 4.340 0.000 0.000 0.288 79 L C -0.835 176.051 176.870 0.027 0.000 1.058 79 L CA -0.422 54.396 54.840 -0.037 0.000 0.809 79 L CB 0.818 42.746 42.059 -0.219 0.000 1.179 79 L HN 0.682 nan 8.230 nan 0.000 0.429 80 C N 4.447 123.781 119.300 0.056 0.000 2.225 80 C HA 0.445 4.905 4.460 0.000 0.000 0.323 80 C C 0.405 175.465 174.990 0.118 0.000 1.164 80 C CA -0.844 58.221 59.018 0.080 0.000 1.565 80 C CB 0.288 28.116 27.740 0.147 0.000 2.124 80 C HN 0.449 nan 8.230 nan 0.000 0.461 81 V N 4.963 124.901 119.914 0.040 0.000 2.435 81 V HA 0.641 4.761 4.120 0.000 0.000 0.290 81 V C -0.151 176.042 176.094 0.164 0.000 1.030 81 V CA -0.360 61.958 62.300 0.030 0.000 0.881 81 V CB 0.803 32.589 31.823 -0.061 0.000 0.983 81 V HN 0.755 nan 8.190 nan 0.000 0.445 82 F N 2.230 122.249 119.950 0.116 0.000 2.611 82 F HA 0.985 5.512 4.527 0.000 0.000 0.324 82 F C -0.007 175.862 175.800 0.114 0.000 1.061 82 F CA -1.385 56.705 58.000 0.150 0.000 0.954 82 F CB 1.621 40.786 39.000 0.274 0.000 1.301 82 F HN 0.563 nan 8.300 nan 0.000 0.482 83 A N 2.063 125.003 122.820 0.200 0.000 2.290 83 A HA 0.547 4.867 4.320 0.000 0.000 0.310 83 A C 0.671 178.397 177.584 0.237 0.000 1.202 83 A CA -0.565 51.516 52.037 0.073 0.000 0.837 83 A CB 0.169 19.208 19.000 0.064 0.000 1.139 83 A HN 1.090 nan 8.150 nan 0.000 0.509 84 I N 0.884 121.508 120.570 0.091 0.000 2.916 84 I HA -0.101 4.069 4.170 0.000 0.000 0.267 84 I C 1.231 177.414 176.117 0.110 0.000 1.263 84 I CA 1.627 63.027 61.300 0.167 0.000 1.471 84 I CB -0.288 37.755 38.000 0.072 0.000 1.089 84 I HN 0.581 nan 8.210 nan 0.000 0.468 85 N N 0.382 119.133 118.700 0.085 0.000 2.230 85 N HA 0.011 4.752 4.740 0.000 0.000 0.202 85 N C -0.221 175.332 175.510 0.072 0.000 1.119 85 N CA 0.039 53.122 53.050 0.056 0.000 0.851 85 N CB -0.308 38.197 38.487 0.029 0.000 0.990 85 N HN 0.387 nan 8.380 nan 0.000 0.497 86 N N 0.240 119.013 118.700 0.122 0.000 2.609 86 N HA 0.199 4.939 4.740 0.000 0.000 0.268 86 N C -0.171 175.446 175.510 0.179 0.000 1.106 86 N CA -0.104 53.026 53.050 0.134 0.000 0.823 86 N CB 1.346 39.915 38.487 0.137 0.000 1.263 86 N HN -0.124 nan 8.380 nan 0.000 0.533 87 T N 1.682 116.312 114.554 0.126 0.000 2.821 87 T HA -0.102 4.248 4.350 0.000 0.000 0.267 87 T C 1.651 176.450 174.700 0.165 0.000 1.046 87 T CA 1.169 63.351 62.100 0.135 0.000 1.139 87 T CB 0.259 69.175 68.868 0.079 0.000 0.871 87 T HN 0.481 nan 8.240 nan 0.000 0.454 88 K N 1.317 121.793 120.400 0.126 0.000 2.097 88 K HA -0.094 4.226 4.320 0.000 0.000 0.205 88 K C 2.550 179.235 176.600 0.143 0.000 1.050 88 K CA 1.474 57.824 56.287 0.106 0.000 0.938 88 K CB -0.199 32.348 32.500 0.078 0.000 0.718 88 K HN 0.368 nan 8.250 nan 0.000 0.442 89 S N -0.051 115.766 115.700 0.196 0.000 2.400 89 S HA -0.195 4.275 4.470 0.000 0.000 0.232 89 S C 1.875 176.659 174.600 0.307 0.000 1.025 89 S CA 0.993 59.354 58.200 0.269 0.000 0.993 89 S CB -0.584 62.791 63.200 0.292 0.000 0.808 89 S HN 0.450 nan 8.310 nan 0.000 0.478 90 F N 2.269 122.250 119.950 0.053 0.000 2.187 90 F HA 0.227 4.755 4.527 0.000 0.000 0.295 90 F C 2.184 177.903 175.800 -0.135 0.000 1.091 90 F CA 1.328 59.170 58.000 -0.264 0.000 1.308 90 F CB -0.411 38.261 39.000 -0.546 0.000 1.030 90 F HN 0.203 nan 8.300 nan 0.000 0.487 91 E N -0.113 120.002 120.200 -0.141 0.000 2.204 91 E HA -0.186 4.164 4.350 0.000 0.000 0.194 91 E C 1.508 178.069 176.600 -0.065 0.000 0.989 91 E CA 1.109 57.402 56.400 -0.178 0.000 0.824 91 E CB -0.163 29.508 29.700 -0.048 0.000 0.756 91 E HN 0.375 nan 8.360 nan 0.000 0.477 92 D N 0.460 120.888 120.400 0.046 0.000 2.310 92 D HA -0.100 4.541 4.640 0.000 0.000 0.212 92 D C 1.661 178.115 176.300 0.256 0.000 0.965 92 D CA 0.422 54.511 54.000 0.150 0.000 0.879 92 D CB 0.054 41.021 40.800 0.277 0.000 0.921 92 D HN 0.150 nan 8.370 nan 0.000 0.510 93 I N 0.580 121.261 120.570 0.185 0.000 2.335 93 I HA -0.278 3.892 4.170 0.000 0.000 0.251 93 I C 2.217 178.461 176.117 0.212 0.000 1.129 93 I CA 1.167 62.621 61.300 0.256 0.000 1.402 93 I CB -0.917 37.141 38.000 0.097 0.000 1.069 93 I HN 0.159 nan 8.210 nan 0.000 0.424 94 H N 0.640 119.745 119.070 0.058 0.000 2.290 94 H HA -0.257 4.299 4.556 0.000 0.000 0.298 94 H C 2.545 177.859 175.328 -0.023 0.000 1.087 94 H CA 2.456 58.526 56.048 0.037 0.000 1.291 94 H CB -0.378 29.389 29.762 0.008 0.000 1.369 94 H HN 0.378 nan 8.280 nan 0.000 0.492 95 H N -0.664 118.362 119.070 -0.074 0.000 2.319 95 H HA -0.229 4.327 4.556 0.000 0.000 0.297 95 H C 1.638 176.759 175.328 -0.345 0.000 1.097 95 H CA 2.209 58.109 56.048 -0.248 0.000 1.285 95 H CB -0.469 29.084 29.762 -0.347 0.000 1.368 95 H HN 0.490 nan 8.280 nan 0.000 0.495 96 Y N 0.777 120.919 120.300 -0.263 0.000 2.181 96 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 96 Y C 3.208 178.904 175.900 -0.339 0.000 1.146 96 Y CA 1.572 59.486 58.100 -0.310 0.000 1.164 96 Y CB -0.503 37.913 38.460 -0.073 0.000 0.982 96 Y HN 0.178 nan 8.280 nan 0.000 0.515 97 R N 0.398 120.782 120.500 -0.193 0.000 2.092 97 R HA -0.135 4.205 4.340 0.000 0.000 0.231 97 R C 1.914 177.974 176.300 -0.399 0.000 1.119 97 R CA 1.392 57.285 56.100 -0.345 0.000 0.970 97 R CB -0.001 29.988 30.300 -0.519 0.000 0.864 97 R HN 0.186 nan 8.270 nan 0.000 0.440 98 E N 0.488 120.426 120.200 -0.437 0.000 2.107 98 E HA -0.220 4.130 4.350 0.000 0.000 0.191 98 E C 1.786 178.203 176.600 -0.304 0.000 0.982 98 E CA 0.960 57.134 56.400 -0.377 0.000 0.809 98 E CB -0.123 29.340 29.700 -0.394 0.000 0.756 98 E HN 0.512 nan 8.360 nan 0.000 0.459 99 Q N 0.502 120.089 119.800 -0.356 0.000 2.050 99 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 99 Q C 2.328 178.157 176.000 -0.285 0.000 0.980 99 Q CA 1.166 56.782 55.803 -0.310 0.000 0.840 99 Q CB -0.093 28.401 28.738 -0.407 0.000 0.898 99 Q HN 0.228 nan 8.270 nan 0.000 0.424 100 I N 0.565 120.917 120.570 -0.365 0.000 2.179 100 I HA -0.300 3.870 4.170 0.000 0.000 0.242 100 I C 2.339 178.238 176.117 -0.363 0.000 1.088 100 I CA 1.410 62.403 61.300 -0.512 0.000 1.357 100 I CB -0.134 37.411 38.000 -0.758 0.000 1.051 100 I HN 0.137 nan 8.210 nan 0.000 0.409 101 K N 0.125 120.347 120.400 -0.297 0.000 2.097 101 K HA -0.194 4.127 4.320 0.000 0.000 0.206 101 K C 2.211 178.721 176.600 -0.149 0.000 1.049 101 K CA 1.118 57.280 56.287 -0.208 0.000 0.933 101 K CB -0.166 32.213 32.500 -0.202 0.000 0.717 101 K HN 0.184 nan 8.250 nan 0.000 0.442 102 R N 0.956 121.364 120.500 -0.154 0.000 2.075 102 R HA -0.154 4.186 4.340 0.000 0.000 0.230 102 R C 2.251 178.501 176.300 -0.083 0.000 1.140 102 R CA 2.067 58.104 56.100 -0.105 0.000 0.928 102 R CB -0.426 29.813 30.300 -0.102 0.000 0.834 102 R HN 0.188 nan 8.270 nan 0.000 0.429 103 V N -0.580 119.273 119.914 -0.101 0.000 2.407 103 V HA -0.118 4.002 4.120 0.000 0.000 0.248 103 V C 1.661 177.731 176.094 -0.040 0.000 1.055 103 V CA 1.610 63.870 62.300 -0.067 0.000 1.049 103 V CB -0.458 31.317 31.823 -0.081 0.000 0.662 103 V HN 0.205 nan 8.190 nan 0.000 0.455 104 K N -0.612 119.752 120.400 -0.059 0.000 2.418 104 K HA 0.044 4.364 4.320 0.000 0.000 0.195 104 K C 0.775 177.370 176.600 -0.008 0.000 1.035 104 K CA 0.691 56.970 56.287 -0.012 0.000 1.003 104 K CB -0.559 31.931 32.500 -0.016 0.000 0.793 104 K HN 0.604 nan 8.250 nan 0.000 0.494 105 D N 0.976 121.359 120.400 -0.030 0.000 2.699 105 D HA -0.146 4.494 4.640 0.000 0.000 0.239 105 D C -1.060 175.232 176.300 -0.013 0.000 1.136 105 D CA 0.761 54.749 54.000 -0.020 0.000 0.668 105 D CB -0.931 39.867 40.800 -0.003 0.000 1.060 105 D HN 0.159 nan 8.370 nan 0.000 0.429 106 S N -1.006 114.676 115.700 -0.030 0.000 2.547 106 S HA 0.446 4.916 4.470 0.000 0.000 0.270 106 S C 0.308 174.878 174.600 -0.049 0.000 1.150 106 S CA -0.503 57.685 58.200 -0.020 0.000 0.850 106 S CB 1.661 64.862 63.200 0.001 0.000 1.118 106 S HN 0.012 nan 8.310 nan 0.000 0.461 107 E N 0.975 121.155 120.200 -0.033 0.000 2.476 107 E HA 0.234 4.584 4.350 0.000 0.000 0.199 107 E C -0.776 175.797 176.600 -0.044 0.000 1.021 107 E CA 0.143 56.515 56.400 -0.048 0.000 0.907 107 E CB 0.447 30.131 29.700 -0.025 0.000 0.974 107 E HN 0.465 nan 8.360 nan 0.000 0.489 108 D N 0.478 120.862 120.400 -0.028 0.000 2.456 108 D HA 0.160 4.800 4.640 0.000 0.000 0.287 108 D C -1.429 174.799 176.300 -0.120 0.000 1.186 108 D CA -0.375 53.609 54.000 -0.026 0.000 0.916 108 D CB 0.558 41.391 40.800 0.055 0.000 1.029 108 D HN -0.251 nan 8.370 nan 0.000 0.498 109 V N 3.638 123.474 119.914 -0.130 0.000 2.417 109 V HA 0.467 4.587 4.120 0.000 0.000 0.291 109 V C -1.968 174.069 176.094 -0.095 0.000 1.024 109 V CA -1.915 60.298 62.300 -0.144 0.000 0.861 109 V CB 1.550 33.325 31.823 -0.081 0.000 0.985 109 V HN 0.356 nan 8.190 nan 0.000 0.436 110 P HA 0.210 nan 4.420 nan 0.000 0.261 110 P C -0.561 176.787 177.300 0.080 0.000 1.183 110 P CA 0.591 63.678 63.100 -0.022 0.000 0.761 110 P CB 0.233 31.918 31.700 -0.026 0.000 0.785 111 M N 2.040 121.679 119.600 0.064 0.000 2.470 111 M HA 0.415 4.895 4.480 0.000 0.000 0.285 111 M C -1.337 175.010 176.300 0.078 0.000 1.213 111 M CA -0.909 54.446 55.300 0.092 0.000 0.901 111 M CB 2.893 35.533 32.600 0.068 0.000 1.718 111 M HN -0.101 nan 8.290 nan 0.000 0.469 112 V N 2.520 122.478 119.914 0.073 0.000 2.709 112 V HA 0.511 4.631 4.120 0.000 0.000 0.308 112 V C -1.241 174.919 176.094 0.111 0.000 1.062 112 V CA -0.828 61.513 62.300 0.067 0.000 0.901 112 V CB 2.245 34.059 31.823 -0.015 0.000 1.003 112 V HN 0.693 nan 8.190 nan 0.000 0.425 113 L N 5.809 127.154 121.223 0.202 0.000 2.264 113 L HA 0.693 5.033 4.340 0.000 0.000 0.289 113 L C -0.563 176.467 176.870 0.268 0.000 1.044 113 L CA 0.262 55.308 54.840 0.344 0.000 0.807 113 L CB 1.393 43.763 42.059 0.519 0.000 1.192 113 L HN 0.469 nan 8.230 nan 0.000 0.425 114 V N 4.705 124.716 119.914 0.162 0.000 2.444 114 V HA 0.634 4.754 4.120 0.000 0.000 0.294 114 V C 0.486 176.375 176.094 -0.341 0.000 1.022 114 V CA -0.446 61.778 62.300 -0.127 0.000 0.850 114 V CB 1.409 33.119 31.823 -0.188 0.000 0.992 114 V HN 0.888 nan 8.190 nan 0.000 0.426 115 G N 2.961 111.483 108.800 -0.462 0.000 2.547 115 G HA2 0.453 4.413 3.960 0.000 0.000 0.327 115 G HA3 0.453 4.413 3.960 0.000 0.000 0.327 115 G C -0.508 174.110 174.900 -0.471 0.000 1.118 115 G CA -0.348 44.219 45.100 -0.887 0.000 1.022 115 G HN 0.591 nan 8.290 nan 0.000 0.464 116 N N 1.111 119.543 118.700 -0.446 0.000 2.476 116 N HA 0.371 5.111 4.740 0.000 0.000 0.276 116 N C 0.629 176.049 175.510 -0.150 0.000 1.204 116 N CA -0.603 52.308 53.050 -0.231 0.000 0.974 116 N CB 0.703 39.086 38.487 -0.174 0.000 1.204 116 N HN 0.479 nan 8.380 nan 0.000 0.543 117 K N -0.507 119.834 120.400 -0.098 0.000 3.251 117 K HA -0.180 4.140 4.320 0.000 0.000 0.282 117 K C 0.825 177.388 176.600 -0.062 0.000 1.201 117 K CA 0.775 57.024 56.287 -0.063 0.000 0.827 117 K CB -2.680 29.799 32.500 -0.036 0.000 1.286 117 K HN 0.712 nan 8.250 nan 0.000 0.503 118 C N -0.306 118.949 119.300 -0.075 0.000 2.443 118 C HA -0.058 4.402 4.460 0.000 0.000 0.290 118 C C 1.917 176.874 174.990 -0.055 0.000 1.476 118 C CA 0.811 59.795 59.018 -0.057 0.000 1.772 118 C CB -0.607 27.096 27.740 -0.060 0.000 1.714 118 C HN 0.575 nan 8.230 nan 0.000 0.562 119 D N 0.681 121.038 120.400 -0.072 0.000 2.348 119 D HA 0.042 4.682 4.640 0.000 0.000 0.211 119 D C 0.763 177.027 176.300 -0.060 0.000 0.998 119 D CA 0.178 54.131 54.000 -0.078 0.000 0.873 119 D CB -0.126 40.603 40.800 -0.118 0.000 0.925 119 D HN 0.528 nan 8.370 nan 0.000 0.524 120 L N 1.549 122.745 121.223 -0.046 0.000 2.418 120 L HA 0.199 4.539 4.340 0.000 0.000 0.265 120 L C -1.214 175.643 176.870 -0.022 0.000 1.143 120 L CA -1.539 53.283 54.840 -0.030 0.000 0.809 120 L CB 1.109 43.157 42.059 -0.019 0.000 1.124 120 L HN -0.177 nan 8.230 nan 0.000 0.456 121 P HA 0.023 nan 4.420 nan 0.000 0.255 121 P C 0.434 177.730 177.300 -0.008 0.000 1.248 121 P CA 0.194 63.287 63.100 -0.013 0.000 0.807 121 P CB 0.366 32.059 31.700 -0.012 0.000 1.150 122 S N -0.588 115.110 115.700 -0.004 0.000 2.618 122 S HA 0.136 4.606 4.470 0.000 0.000 0.242 122 S C 0.825 175.427 174.600 0.004 0.000 0.972 122 S CA -0.685 57.516 58.200 0.001 0.000 1.004 122 S CB -0.471 62.732 63.200 0.005 0.000 0.778 122 S HN 0.098 nan 8.310 nan 0.000 0.459 123 R N 2.216 122.717 120.500 0.001 0.000 2.504 123 R HA 0.013 4.353 4.340 0.000 0.000 0.291 123 R C 0.939 177.237 176.300 -0.004 0.000 0.974 123 R CA 1.271 57.373 56.100 0.002 0.000 1.077 123 R CB 0.230 30.527 30.300 -0.004 0.000 0.926 123 R HN 0.438 nan 8.270 nan 0.000 0.407 124 T N -0.089 114.464 114.554 -0.002 0.000 2.955 124 T HA 0.147 4.497 4.350 0.000 0.000 0.251 124 T C 0.307 174.969 174.700 -0.063 0.000 1.002 124 T CA -0.212 61.878 62.100 -0.017 0.000 0.970 124 T CB 0.543 69.414 68.868 0.005 0.000 1.091 124 T HN 0.221 nan 8.240 nan 0.000 0.495 125 V N 3.477 123.340 119.914 -0.085 0.000 2.357 125 V HA 0.408 4.528 4.120 0.000 0.000 0.284 125 V C -0.746 175.239 176.094 -0.181 0.000 1.018 125 V CA -1.239 60.919 62.300 -0.237 0.000 0.841 125 V CB 1.379 32.933 31.823 -0.448 0.000 0.991 125 V HN 0.353 nan 8.190 nan 0.000 0.437 126 D N 2.930 123.207 120.400 -0.205 0.000 2.341 126 D HA 0.153 4.793 4.640 0.000 0.000 0.245 126 D C 1.321 177.513 176.300 -0.180 0.000 1.106 126 D CA -0.037 53.877 54.000 -0.142 0.000 0.905 126 D CB 1.804 42.537 40.800 -0.112 0.000 1.202 126 D HN 0.500 nan 8.370 nan 0.000 0.426 127 T N 1.280 115.773 114.554 -0.101 0.000 2.699 127 T HA -0.220 4.130 4.350 0.000 0.000 0.268 127 T C 1.713 176.296 174.700 -0.194 0.000 1.036 127 T CA 1.287 63.325 62.100 -0.104 0.000 1.147 127 T CB 0.049 68.934 68.868 0.028 0.000 0.862 127 T HN 0.409 nan 8.240 nan 0.000 0.446 128 K N 0.573 120.894 120.400 -0.131 0.000 2.148 128 K HA -0.115 4.205 4.320 0.000 0.000 0.204 128 K C 2.396 178.907 176.600 -0.150 0.000 1.050 128 K CA 1.193 57.411 56.287 -0.114 0.000 0.942 128 K CB -0.068 32.388 32.500 -0.073 0.000 0.724 128 K HN 0.394 nan 8.250 nan 0.000 0.446 129 Q N -0.246 119.441 119.800 -0.189 0.000 2.050 129 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 129 Q C 2.044 177.930 176.000 -0.190 0.000 0.980 129 Q CA 1.836 57.524 55.803 -0.190 0.000 0.840 129 Q CB -0.112 28.445 28.738 -0.302 0.000 0.898 129 Q HN 0.410 nan 8.270 nan 0.000 0.424 130 A N 0.489 123.075 122.820 -0.390 0.000 1.897 130 A HA -0.206 4.114 4.320 0.000 0.000 0.215 130 A C 1.927 179.235 177.584 -0.460 0.000 1.181 130 A CA 1.213 52.978 52.037 -0.452 0.000 0.620 130 A CB -0.383 18.081 19.000 -0.893 0.000 0.821 130 A HN 0.325 nan 8.150 nan 0.000 0.443 131 Q N -0.352 119.172 119.800 -0.460 0.000 2.084 131 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 131 Q C 1.435 177.374 176.000 -0.103 0.000 0.978 131 Q CA 1.537 57.222 55.803 -0.197 0.000 0.844 131 Q CB -0.211 28.472 28.738 -0.092 0.000 0.898 131 Q HN 0.570 nan 8.270 nan 0.000 0.426 132 D N 0.449 120.782 120.400 -0.113 0.000 2.117 132 D HA -0.140 4.501 4.640 0.000 0.000 0.197 132 D C 1.765 177.988 176.300 -0.129 0.000 0.987 132 D CA 0.691 54.637 54.000 -0.089 0.000 0.829 132 D CB -0.118 40.637 40.800 -0.076 0.000 0.961 132 D HN 0.092 nan 8.370 nan 0.000 0.460 133 L N 0.721 121.852 121.223 -0.153 0.000 2.027 133 L HA -0.042 4.298 4.340 0.000 0.000 0.206 133 L C 2.113 178.739 176.870 -0.406 0.000 1.074 133 L CA 1.742 56.392 54.840 -0.317 0.000 0.745 133 L CB -0.724 41.181 42.059 -0.257 0.000 0.898 133 L HN -0.022 nan 8.230 nan 0.000 0.433 134 A N -0.401 122.334 122.820 -0.141 0.000 1.883 134 A HA -0.278 4.042 4.320 0.000 0.000 0.217 134 A C 2.461 180.067 177.584 0.037 0.000 1.186 134 A CA 1.920 53.979 52.037 0.037 0.000 0.624 134 A CB -0.676 18.427 19.000 0.173 0.000 0.822 134 A HN 0.461 nan 8.150 nan 0.000 0.444 135 R N 0.624 121.123 120.500 -0.001 0.000 2.105 135 R HA -0.149 4.191 4.340 0.000 0.000 0.239 135 R C 2.462 178.762 176.300 0.001 0.000 1.135 135 R CA 2.170 58.278 56.100 0.013 0.000 0.967 135 R CB -0.477 29.822 30.300 -0.003 0.000 0.861 135 R HN 0.661 nan 8.270 nan 0.000 0.442 136 S N -1.202 114.450 115.700 -0.079 0.000 2.423 136 S HA -0.123 4.347 4.470 0.000 0.000 0.231 136 S C 1.472 176.115 174.600 0.072 0.000 1.014 136 S CA 0.751 58.912 58.200 -0.065 0.000 0.965 136 S CB -0.329 62.767 63.200 -0.173 0.000 0.785 136 S HN 0.377 nan 8.310 nan 0.000 0.495 137 Y N 1.800 122.116 120.300 0.027 0.000 2.500 137 Y HA 0.393 4.943 4.550 0.000 0.000 0.270 137 Y C 2.024 177.941 175.900 0.029 0.000 1.134 137 Y CA -0.886 57.228 58.100 0.024 0.000 1.293 137 Y CB -0.818 37.659 38.460 0.029 0.000 1.063 137 Y HN 0.426 nan 8.280 nan 0.000 0.534 138 G N 1.554 110.466 108.800 0.188 0.000 2.198 138 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 138 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 138 G C 0.125 175.102 174.900 0.128 0.000 1.042 138 G CA 0.524 45.700 45.100 0.126 0.000 0.791 138 G HN 0.497 nan 8.290 nan 0.000 0.502 139 I N -3.460 117.207 120.570 0.161 0.000 2.892 139 I HA 0.867 5.037 4.170 0.000 0.000 0.306 139 I C -2.621 173.590 176.117 0.157 0.000 1.078 139 I CA -3.411 57.980 61.300 0.152 0.000 1.032 139 I CB 2.110 40.218 38.000 0.179 0.000 1.229 139 I HN -0.116 nan 8.210 nan 0.000 0.435 140 P HA 0.260 nan 4.420 nan 0.000 0.274 140 P C -1.375 176.052 177.300 0.211 0.000 1.231 140 P CA 0.028 63.212 63.100 0.140 0.000 0.790 140 P CB 0.392 32.137 31.700 0.075 0.000 0.951 141 F N 3.092 123.083 119.950 0.069 0.000 2.458 141 F HA 0.557 5.084 4.527 0.000 0.000 0.336 141 F C -1.134 174.688 175.800 0.036 0.000 1.114 141 F CA -0.954 57.093 58.000 0.078 0.000 0.987 141 F CB 0.735 39.795 39.000 0.100 0.000 1.130 141 F HN 0.056 nan 8.300 nan 0.000 0.458 142 I N 4.841 124.874 120.570 -0.895 0.000 2.533 142 I HA 0.283 4.453 4.170 0.000 0.000 0.290 142 I C -0.538 174.891 176.117 -1.146 0.000 1.056 142 I CA -0.700 60.102 61.300 -0.831 0.000 1.057 142 I CB 1.664 39.427 38.000 -0.396 0.000 1.240 142 I HN 0.618 nan 8.210 nan 0.000 0.423 143 E N 4.426 124.111 120.200 -0.859 0.000 2.259 143 E HA 0.470 4.820 4.350 0.000 0.000 0.281 143 E C -0.640 175.783 176.600 -0.295 0.000 1.027 143 E CA -0.198 55.921 56.400 -0.468 0.000 0.838 143 E CB 1.172 30.761 29.700 -0.185 0.000 1.066 143 E HN 0.767 nan 8.360 nan 0.000 0.401 144 T N 0.545 114.952 114.554 -0.245 0.000 2.906 144 T HA 0.525 4.875 4.350 0.000 0.000 0.295 144 T C -0.674 173.942 174.700 -0.140 0.000 1.075 144 T CA -0.921 61.070 62.100 -0.180 0.000 1.005 144 T CB 1.755 70.518 68.868 -0.176 0.000 1.136 144 T HN 0.227 nan 8.240 nan 0.000 0.498 145 S N -0.109 115.521 115.700 -0.118 0.000 2.672 145 S HA 0.612 5.082 4.470 0.000 0.000 0.291 145 S C 0.952 175.496 174.600 -0.094 0.000 1.145 145 S CA -0.209 57.925 58.200 -0.111 0.000 1.013 145 S CB 0.952 64.074 63.200 -0.131 0.000 1.017 145 S HN 1.191 nan 8.310 nan 0.000 0.487 146 A N 4.574 127.367 122.820 -0.045 0.000 2.168 146 A HA 0.118 4.438 4.320 0.000 0.000 0.215 146 A C 1.890 179.458 177.584 -0.026 0.000 1.152 146 A CA 0.908 52.974 52.037 0.047 0.000 0.716 146 A CB -0.207 18.898 19.000 0.176 0.000 0.794 146 A HN 0.790 nan 8.150 nan 0.000 0.465 147 K N -0.513 119.683 120.400 -0.340 0.000 2.078 147 K HA -0.072 4.248 4.320 0.000 0.000 0.203 147 K C 2.077 178.414 176.600 -0.439 0.000 1.043 147 K CA 1.561 57.332 56.287 -0.861 0.000 0.960 147 K CB -0.066 31.853 32.500 -0.968 0.000 0.761 147 K HN 0.535 nan 8.250 nan 0.000 0.448 148 T N -2.219 112.170 114.554 -0.275 0.000 3.067 148 T HA 0.101 4.451 4.350 0.000 0.000 0.257 148 T C 1.005 175.632 174.700 -0.121 0.000 1.105 148 T CA 0.308 62.303 62.100 -0.175 0.000 1.104 148 T CB 0.183 68.967 68.868 -0.140 0.000 0.925 148 T HN 0.372 nan 8.240 nan 0.000 0.498 149 R N 0.016 120.448 120.500 -0.112 0.000 3.584 149 R HA -0.154 4.186 4.340 0.000 0.000 0.488 149 R C 0.068 176.318 176.300 -0.083 0.000 0.869 149 R CA 0.743 56.797 56.100 -0.077 0.000 1.325 149 R CB -1.822 28.441 30.300 -0.062 0.000 2.015 149 R HN 0.734 nan 8.270 nan 0.000 0.489 150 Q N 0.280 120.024 119.800 -0.094 0.000 2.263 150 Q HA 0.171 4.511 4.340 0.000 0.000 0.289 150 Q C 1.073 177.007 176.000 -0.110 0.000 1.061 150 Q CA 1.602 57.347 55.803 -0.097 0.000 0.927 150 Q CB 0.311 28.991 28.738 -0.096 0.000 1.154 150 Q HN 0.445 nan 8.270 nan 0.000 0.378 151 G N 2.544 111.273 108.800 -0.118 0.000 2.184 151 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 151 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 151 G C 0.565 175.387 174.900 -0.130 0.000 0.975 151 G CA 0.326 45.342 45.100 -0.141 0.000 0.642 151 G HN 0.556 nan 8.290 nan 0.000 0.536 152 V N 0.712 120.570 119.914 -0.093 0.000 2.244 152 V HA -0.111 4.009 4.120 0.000 0.000 0.244 152 V C 2.609 178.725 176.094 0.036 0.000 1.042 152 V CA 2.594 64.891 62.300 -0.004 0.000 1.006 152 V CB -0.456 31.372 31.823 0.008 0.000 0.641 152 V HN 0.377 nan 8.190 nan 0.000 0.446 153 D N -0.075 120.229 120.400 -0.160 0.000 2.104 153 D HA -0.200 4.440 4.640 0.000 0.000 0.194 153 D C 1.967 177.926 176.300 -0.569 0.000 0.994 153 D CA 1.697 55.401 54.000 -0.493 0.000 0.830 153 D CB -0.420 39.947 40.800 -0.723 0.000 0.959 153 D HN 0.416 nan 8.370 nan 0.000 0.452 154 D N 0.144 120.333 120.400 -0.353 0.000 2.144 154 D HA -0.087 4.553 4.640 0.000 0.000 0.199 154 D C 1.894 178.137 176.300 -0.096 0.000 0.984 154 D CA 1.316 55.198 54.000 -0.197 0.000 0.834 154 D CB -0.126 40.586 40.800 -0.147 0.000 0.955 154 D HN 0.110 nan 8.370 nan 0.000 0.465 155 A N -0.644 122.102 122.820 -0.124 0.000 1.902 155 A HA -0.119 4.201 4.320 0.000 0.000 0.217 155 A C 2.161 179.630 177.584 -0.191 0.000 1.181 155 A CA 1.116 53.032 52.037 -0.202 0.000 0.623 155 A CB -1.034 17.764 19.000 -0.337 0.000 0.818 155 A HN 0.295 nan 8.150 nan 0.000 0.443 156 F N -2.068 117.868 119.950 -0.023 0.000 2.234 156 F HA -0.051 4.476 4.527 0.000 0.000 0.296 156 F C 2.216 178.111 175.800 0.159 0.000 1.089 156 F CA 0.994 59.030 58.000 0.060 0.000 1.343 156 F CB -0.457 38.597 39.000 0.089 0.000 1.040 156 F HN 0.215 nan 8.300 nan 0.000 0.498 157 Y N 0.221 120.586 120.300 0.109 0.000 2.200 157 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 157 Y C 2.672 178.554 175.900 -0.030 0.000 1.137 157 Y CA 1.093 59.205 58.100 0.021 0.000 1.163 157 Y CB -1.674 36.796 38.460 0.016 0.000 0.988 157 Y HN -0.026 nan 8.280 nan 0.000 0.518 158 T N 0.578 115.218 114.554 0.143 0.000 2.821 158 T HA -0.137 4.213 4.350 0.000 0.000 0.267 158 T C 2.036 176.739 174.700 0.006 0.000 1.046 158 T CA 1.056 63.184 62.100 0.047 0.000 1.139 158 T CB -0.548 68.324 68.868 0.008 0.000 0.871 158 T HN 0.126 nan 8.240 nan 0.000 0.454 159 L N 1.324 122.543 121.223 -0.007 0.000 2.056 159 L HA 0.016 4.356 4.340 0.000 0.000 0.207 159 L C 2.406 179.231 176.870 -0.076 0.000 1.078 159 L CA 1.448 56.267 54.840 -0.036 0.000 0.749 159 L CB -0.781 41.246 42.059 -0.054 0.000 0.901 159 L HN 0.062 nan 8.230 nan 0.000 0.433 160 V N -0.021 119.823 119.914 -0.118 0.000 2.343 160 V HA -0.274 3.847 4.120 0.000 0.000 0.247 160 V C 2.714 178.642 176.094 -0.277 0.000 1.051 160 V CA 1.949 64.042 62.300 -0.344 0.000 1.036 160 V CB -0.667 30.885 31.823 -0.452 0.000 0.654 160 V HN 0.458 nan 8.190 nan 0.000 0.451 161 R N -0.390 120.032 120.500 -0.130 0.000 2.115 161 R HA -0.119 4.221 4.340 0.000 0.000 0.230 161 R C 2.268 178.553 176.300 -0.025 0.000 1.111 161 R CA 1.063 57.124 56.100 -0.065 0.000 0.976 161 R CB -0.219 30.071 30.300 -0.017 0.000 0.870 161 R HN 0.515 nan 8.270 nan 0.000 0.445 162 E N 0.770 120.959 120.200 -0.019 0.000 2.107 162 E HA -0.113 4.237 4.350 0.000 0.000 0.191 162 E C 2.058 178.684 176.600 0.043 0.000 0.982 162 E CA 0.888 57.299 56.400 0.019 0.000 0.809 162 E CB -0.056 29.655 29.700 0.017 0.000 0.756 162 E HN 0.362 nan 8.360 nan 0.000 0.459 163 I N 0.746 121.319 120.570 0.005 0.000 2.179 163 I HA -0.268 3.902 4.170 0.000 0.000 0.242 163 I C 2.570 178.768 176.117 0.134 0.000 1.088 163 I CA 1.104 62.448 61.300 0.074 0.000 1.357 163 I CB -0.192 37.831 38.000 0.039 0.000 1.051 163 I HN -0.015 nan 8.210 nan 0.000 0.409 164 R N 0.807 121.339 120.500 0.054 0.000 2.091 164 R HA -0.167 4.174 4.340 0.000 0.000 0.238 164 R C 2.272 178.623 176.300 0.086 0.000 1.136 164 R CA 1.296 57.449 56.100 0.088 0.000 0.959 164 R CB -0.263 30.061 30.300 0.040 0.000 0.856 164 R HN 0.336 nan 8.270 nan 0.000 0.437 165 K N -0.512 119.936 120.400 0.079 0.000 2.147 165 K HA -0.179 4.141 4.320 0.000 0.000 0.205 165 K C 2.052 178.718 176.600 0.110 0.000 1.049 165 K CA 1.080 57.415 56.287 0.079 0.000 0.936 165 K CB -0.207 32.336 32.500 0.072 0.000 0.722 165 K HN 0.421 nan 8.250 nan 0.000 0.446 166 H N 1.692 120.787 119.070 0.042 0.000 2.428 166 H HA -0.048 4.508 4.556 0.000 0.000 0.296 166 H C 0.313 175.669 175.328 0.047 0.000 1.062 166 H CA 0.965 57.041 56.048 0.046 0.000 1.350 166 H CB 0.462 30.257 29.762 0.055 0.000 1.403 166 H HN 0.130 nan 8.280 nan 0.000 0.533 167 K N 0.000 120.378 120.400 -0.037 0.000 2.780 167 K HA 0.000 4.320 4.320 0.000 0.000 0.191 167 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 167 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543