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 3kiy_1_H DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.870 176.870 0.000 0.000 1.165 7 L CA 0.000 54.846 54.840 0.009 0.000 0.813 7 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 8 P HA 0.153 nan 4.420 nan 0.000 0.220 8 P C -0.059 177.234 177.300 -0.011 0.000 1.253 8 P CA -0.190 62.903 63.100 -0.012 0.000 0.739 8 P CB 0.171 31.860 31.700 -0.018 0.000 0.708 9 I N -1.288 119.274 120.570 -0.014 0.000 7.265 9 I HA -0.088 4.082 4.170 -0.000 0.000 0.126 9 I C -2.711 173.401 176.117 -0.008 0.000 1.836 9 I CA -0.301 60.992 61.300 -0.012 0.000 2.040 9 I CB -1.103 36.889 38.000 -0.013 0.000 3.621 9 I HN 0.178 nan 8.210 nan 0.000 0.170 10 P HA 0.387 nan 4.420 nan 0.000 0.301 10 P C -0.588 176.707 177.300 -0.008 0.000 1.348 10 P CA -0.375 62.721 63.100 -0.007 0.000 0.826 10 P CB 1.713 33.408 31.700 -0.008 0.000 0.945 11 V N 7.230 127.140 119.914 -0.006 0.000 2.364 11 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 11 V C -1.408 174.682 176.094 -0.007 0.000 1.036 11 V CA -1.319 60.977 62.300 -0.006 0.000 0.880 11 V CB 0.592 32.413 31.823 -0.004 0.000 0.991 11 V HN 0.547 nan 8.190 nan 0.000 0.460 12 P HA 0.076 nan 4.420 nan 0.000 0.323 12 P C 0.789 178.084 177.300 -0.008 0.000 1.374 12 P CA -0.216 62.878 63.100 -0.010 0.000 0.798 12 P CB 0.457 32.149 31.700 -0.014 0.000 1.763 13 K N -0.068 120.327 120.400 -0.009 0.000 2.260 13 K HA 0.132 4.452 4.320 -0.000 0.000 0.191 13 K C 1.234 177.830 176.600 -0.006 0.000 1.076 13 K CA 1.312 57.595 56.287 -0.007 0.000 1.077 13 K CB -1.406 31.089 32.500 -0.008 0.000 1.423 13 K HN 0.405 nan 8.250 nan 0.000 0.462 14 G N 1.270 110.066 108.800 -0.006 0.000 2.800 14 G HA2 0.250 4.210 3.960 -0.000 0.000 0.268 14 G HA3 0.250 4.210 3.960 -0.000 0.000 0.268 14 G C -0.805 174.092 174.900 -0.004 0.000 0.707 14 G CA 0.386 45.484 45.100 -0.004 0.000 2.070 14 G HN 0.258 nan 8.290 nan 0.000 0.579 15 V N -1.453 118.459 119.914 -0.004 0.000 2.498 15 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 15 V C -0.109 175.984 176.094 -0.001 0.000 1.015 15 V CA -1.187 61.111 62.300 -0.003 0.000 0.867 15 V CB 1.093 32.913 31.823 -0.005 0.000 1.025 15 V HN 0.168 nan 8.190 nan 0.000 0.441 16 S N 3.524 119.224 115.700 -0.000 0.000 2.439 16 S HA 0.581 5.051 4.470 -0.000 0.000 0.282 16 S C 0.090 174.691 174.600 0.001 0.000 1.170 16 S CA -0.482 57.718 58.200 0.001 0.000 1.054 16 S CB 1.410 64.610 63.200 0.001 0.000 0.956 16 S HN 0.727 nan 8.310 nan 0.000 0.490 17 V N 4.222 124.137 119.914 0.001 0.000 2.250 17 V HA 0.303 4.423 4.120 -0.000 0.000 0.268 17 V C -0.035 176.060 176.094 0.002 0.000 1.043 17 V CA -0.674 61.627 62.300 0.002 0.000 0.814 17 V CB 0.469 32.293 31.823 0.001 0.000 1.072 17 V HN 0.688 nan 8.190 nan 0.000 0.451 18 E N 2.354 122.556 120.200 0.002 0.000 2.283 18 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 18 E C -0.460 176.142 176.600 0.003 0.000 1.031 18 E CA -0.392 56.009 56.400 0.002 0.000 0.868 18 E CB 2.764 32.465 29.700 0.002 0.000 1.094 18 E HN 0.336 nan 8.360 nan 0.000 0.401 19 V N 0.831 120.747 119.914 0.003 0.000 2.732 19 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 19 V C 0.354 176.450 176.094 0.003 0.000 1.053 19 V CA -0.460 61.842 62.300 0.003 0.000 0.957 19 V CB 1.549 33.373 31.823 0.003 0.000 1.018 19 V HN 0.865 nan 8.190 nan 0.000 0.452 20 A N 3.726 126.548 122.820 0.003 0.000 2.985 20 A HA 0.821 5.141 4.320 -0.000 0.000 0.248 20 A C -2.000 175.586 177.584 0.003 0.000 1.195 20 A CA -0.903 51.136 52.037 0.003 0.000 0.798 20 A CB -0.176 18.826 19.000 0.004 0.000 1.376 20 A HN 0.609 nan 8.150 nan 0.000 0.574 21 P HA 0.030 nan 4.420 nan 0.000 0.211 21 P C 0.838 178.141 177.300 0.005 0.000 1.179 21 P CA 2.190 65.293 63.100 0.004 0.000 0.910 21 P CB 0.106 31.808 31.700 0.005 0.000 0.785 22 G N -2.173 106.631 108.800 0.006 0.000 4.773 22 G HA2 0.218 4.178 3.960 -0.000 0.000 0.269 22 G HA3 0.218 4.178 3.960 -0.000 0.000 0.269 22 G C 0.246 175.151 174.900 0.009 0.000 0.992 22 G CA -0.310 44.795 45.100 0.008 0.000 0.775 22 G HN 0.112 nan 8.290 nan 0.000 0.471 23 R N -1.039 119.465 120.500 0.007 0.000 3.310 23 R HA 0.886 5.226 4.340 -0.000 0.000 0.214 23 R C -1.227 175.077 176.300 0.007 0.000 1.680 23 R CA -0.944 55.160 56.100 0.007 0.000 0.927 23 R CB 1.437 31.741 30.300 0.006 0.000 2.186 23 R HN 0.309 nan 8.270 nan 0.000 0.538 24 V N 0.453 120.371 119.914 0.006 0.000 2.769 24 V HA 0.148 4.268 4.120 -0.000 0.000 0.247 24 V C -1.946 174.151 176.094 0.005 0.000 1.794 24 V CA -0.784 61.519 62.300 0.005 0.000 0.860 24 V CB 1.735 33.562 31.823 0.006 0.000 1.327 24 V HN 0.598 nan 8.190 nan 0.000 0.476 25 K N 3.952 124.354 120.400 0.004 0.000 2.139 25 K HA 0.905 5.225 4.320 -0.000 0.000 0.243 25 K C -1.265 175.337 176.600 0.004 0.000 0.983 25 K CA -0.880 55.409 56.287 0.004 0.000 0.890 25 K CB 2.317 34.819 32.500 0.004 0.000 1.090 25 K HN 0.524 nan 8.250 nan 0.000 0.445 26 V N 2.565 122.482 119.914 0.005 0.000 2.568 26 V HA 0.152 4.272 4.120 -0.000 0.000 0.276 26 V C -0.965 175.132 176.094 0.005 0.000 1.002 26 V CA -0.923 61.379 62.300 0.004 0.000 0.879 26 V CB 1.192 33.018 31.823 0.005 0.000 1.040 26 V HN 0.659 nan 8.190 nan 0.000 0.457 27 K N 2.613 123.016 120.400 0.004 0.000 2.205 27 K HA 0.775 5.095 4.320 -0.000 0.000 0.279 27 K C 0.429 177.031 176.600 0.005 0.000 1.027 27 K CA -0.149 56.141 56.287 0.005 0.000 0.932 27 K CB 2.024 34.526 32.500 0.004 0.000 1.032 27 K HN 0.802 nan 8.250 nan 0.000 0.466 28 G N 1.658 110.462 108.800 0.007 0.000 2.660 28 G HA2 0.300 4.260 3.960 -0.000 0.000 0.290 28 G HA3 0.300 4.260 3.960 -0.000 0.000 0.290 28 G C -2.703 172.203 174.900 0.009 0.000 1.432 28 G CA -1.080 44.024 45.100 0.006 0.000 0.807 28 G HN 0.223 nan 8.290 nan 0.000 0.485 29 P HA 0.123 nan 4.420 nan 0.000 0.259 29 P C 0.699 178.013 177.300 0.024 0.000 1.307 29 P CA 0.746 63.852 63.100 0.010 0.000 0.768 29 P CB 0.210 31.911 31.700 0.001 0.000 1.199 30 K N -2.097 118.322 120.400 0.032 0.000 2.529 30 K HA 0.414 4.734 4.320 -0.000 0.000 0.215 30 K C 0.927 177.561 176.600 0.056 0.000 1.286 30 K CA 0.404 56.730 56.287 0.065 0.000 0.997 30 K CB 1.596 34.146 32.500 0.084 0.000 1.063 30 K HN 0.184 nan 8.250 nan 0.000 0.590 31 G N 1.640 110.460 108.800 0.034 0.000 2.353 31 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.424 31 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.424 31 G C -1.839 173.072 174.900 0.019 0.000 1.320 31 G CA -0.837 44.277 45.100 0.024 0.000 0.995 31 G HN 0.018 nan 8.290 nan 0.000 0.580 32 E N -0.915 119.293 120.200 0.013 0.000 2.212 32 E HA 0.743 5.093 4.350 -0.000 0.000 0.270 32 E C -0.605 176.001 176.600 0.010 0.000 0.956 32 E CA -0.905 55.501 56.400 0.010 0.000 0.825 32 E CB 1.302 31.006 29.700 0.007 0.000 1.167 32 E HN 0.516 nan 8.360 nan 0.000 0.400 33 L N 2.624 123.853 121.223 0.010 0.000 2.386 33 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 33 L C -0.354 176.521 176.870 0.007 0.000 0.993 33 L CA -0.989 53.857 54.840 0.010 0.000 0.819 33 L CB 1.986 44.052 42.059 0.012 0.000 1.294 33 L HN 0.480 nan 8.230 nan 0.000 0.414 34 E N 2.463 122.667 120.200 0.007 0.000 2.174 34 E HA 0.383 4.733 4.350 -0.000 0.000 0.282 34 E C -1.144 175.460 176.600 0.007 0.000 0.992 34 E CA -0.384 56.020 56.400 0.006 0.000 0.803 34 E CB 2.563 32.266 29.700 0.005 0.000 1.090 34 E HN 0.221 nan 8.360 nan 0.000 0.396 35 V N 6.222 126.140 119.914 0.007 0.000 2.325 35 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 35 V C -2.142 173.957 176.094 0.009 0.000 1.016 35 V CA -1.825 60.480 62.300 0.008 0.000 0.818 35 V CB 1.325 33.153 31.823 0.007 0.000 1.019 35 V HN 0.482 nan 8.190 nan 0.000 0.434 36 P HA 0.181 nan 4.420 nan 0.000 0.268 36 P C -0.783 176.525 177.300 0.013 0.000 1.204 36 P CA 0.216 63.322 63.100 0.011 0.000 0.768 36 P CB 1.542 33.249 31.700 0.011 0.000 0.842 37 V N 2.116 122.038 119.914 0.014 0.000 2.623 37 V HA 0.174 4.294 4.120 -0.000 0.000 0.304 37 V C 0.611 176.717 176.094 0.019 0.000 1.054 37 V CA -0.811 61.499 62.300 0.017 0.000 0.882 37 V CB 1.649 33.482 31.823 0.016 0.000 1.002 37 V HN 0.638 nan 8.190 nan 0.000 0.424 38 S N 5.017 120.732 115.700 0.026 0.000 2.573 38 S HA 0.083 4.553 4.470 -0.000 0.000 0.297 38 S C -1.356 173.258 174.600 0.023 0.000 1.280 38 S CA -0.295 57.923 58.200 0.030 0.000 1.061 38 S CB 0.770 63.996 63.200 0.044 0.000 0.812 38 S HN 0.677 nan 8.310 nan 0.000 0.500 39 P HA -0.022 nan 4.420 nan 0.000 0.234 39 P C -0.414 176.888 177.300 0.004 0.000 1.162 39 P CA 0.700 63.808 63.100 0.013 0.000 0.759 39 P CB -0.009 31.701 31.700 0.016 0.000 0.813 40 E N 0.418 120.619 120.200 0.003 0.000 1.964 40 E HA 0.370 4.720 4.350 -0.000 0.000 0.264 40 E C 0.208 176.765 176.600 -0.072 0.000 1.120 40 E CA 0.003 56.375 56.400 -0.045 0.000 1.061 40 E CB -0.022 29.658 29.700 -0.034 0.000 1.190 40 E HN 0.117 nan 8.360 nan 0.000 0.459 41 M N 0.794 120.359 119.600 -0.058 0.000 3.490 41 M HA 0.276 4.756 4.480 -0.000 0.000 0.306 41 M C -1.640 174.639 176.300 -0.036 0.000 1.248 41 M CA -0.375 54.896 55.300 -0.048 0.000 0.875 41 M CB 1.398 33.993 32.600 -0.008 0.000 1.761 41 M HN 0.029 nan 8.290 nan 0.000 0.529 42 R N 0.517 121.002 120.500 -0.026 0.000 2.559 42 R HA 0.446 4.786 4.340 -0.000 0.000 0.448 42 R C -1.519 174.777 176.300 -0.007 0.000 0.953 42 R CA 0.249 56.338 56.100 -0.019 0.000 1.086 42 R CB 0.181 30.465 30.300 -0.028 0.000 1.491 42 R HN 0.594 nan 8.270 nan 0.000 0.597 43 V N -0.330 119.586 119.914 0.002 0.000 2.470 43 V HA 0.604 4.724 4.120 -0.000 0.000 0.276 43 V C 0.231 176.328 176.094 0.005 0.000 1.040 43 V CA -0.390 61.915 62.300 0.008 0.000 1.008 43 V CB 1.060 32.893 31.823 0.017 0.000 0.990 43 V HN -0.103 nan 8.190 nan 0.000 0.477 44 V N 3.965 123.881 119.914 0.004 0.000 3.164 44 V HA 0.375 4.495 4.120 -0.000 0.000 0.313 44 V C 0.544 176.639 176.094 0.003 0.000 1.188 44 V CA -0.838 61.463 62.300 0.002 0.000 1.058 44 V CB 2.193 34.016 31.823 0.000 0.000 1.110 44 V HN 0.650 nan 8.190 nan 0.000 0.453 45 V N 2.878 122.793 119.914 0.002 0.000 2.032 45 V HA -0.006 4.114 4.120 -0.000 0.000 0.233 45 V C 0.791 176.886 176.094 0.002 0.000 1.578 45 V CA 0.266 62.567 62.300 0.002 0.000 1.560 45 V CB -1.962 29.862 31.823 0.001 0.000 1.556 45 V HN 0.875 nan 8.190 nan 0.000 0.496 46 E N 2.177 122.379 120.200 0.003 0.000 2.331 46 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 46 E C 0.145 176.747 176.600 0.002 0.000 1.036 46 E CA -0.513 55.889 56.400 0.003 0.000 0.864 46 E CB 1.214 30.916 29.700 0.004 0.000 1.035 46 E HN 0.646 nan 8.360 nan 0.000 0.408 47 E N 0.868 121.069 120.200 0.002 0.000 7.265 47 E HA -0.239 4.111 4.350 -0.000 0.000 0.164 47 E C 0.635 177.235 176.600 0.001 0.000 1.481 47 E CA 0.894 57.294 56.400 0.001 0.000 2.570 47 E CB -0.769 28.932 29.700 0.002 0.000 1.722 47 E HN 0.832 nan 8.360 nan 0.000 0.432 48 G N -0.344 108.456 108.800 0.000 0.000 3.210 48 G HA2 0.358 4.318 3.960 -0.000 0.000 0.220 48 G HA3 0.358 4.318 3.960 -0.000 0.000 0.220 48 G C 0.134 175.033 174.900 -0.001 0.000 1.200 48 G CA 0.661 45.761 45.100 -0.001 0.000 0.834 48 G HN 0.557 nan 8.290 nan 0.000 0.524 49 V N -4.311 115.602 119.914 -0.000 0.000 3.087 49 V HA 0.765 4.885 4.120 -0.000 0.000 0.312 49 V C -0.689 175.406 176.094 0.001 0.000 1.482 49 V CA -0.953 61.347 62.300 -0.001 0.000 1.015 49 V CB 1.428 33.250 31.823 -0.001 0.000 1.055 49 V HN -0.143 nan 8.190 nan 0.000 0.478 50 V N 0.183 120.098 119.914 0.001 0.000 3.113 50 V HA 0.878 4.998 4.120 -0.000 0.000 0.316 50 V C -0.265 175.833 176.094 0.008 0.000 1.125 50 V CA -0.645 61.657 62.300 0.004 0.000 1.026 50 V CB 1.958 33.783 31.823 0.002 0.000 1.080 50 V HN 1.089 nan 8.190 nan 0.000 0.444 51 R N 0.083 120.592 120.500 0.014 0.000 2.712 51 R HA 0.784 5.124 4.340 -0.000 0.000 0.272 51 R C -2.491 173.835 176.300 0.042 0.000 1.032 51 R CA -0.272 55.843 56.100 0.026 0.000 0.874 51 R CB 2.413 32.728 30.300 0.025 0.000 1.256 51 R HN 0.500 nan 8.270 nan 0.000 0.468 52 V N 1.228 121.192 119.914 0.084 0.000 3.120 52 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 52 V C -1.211 175.040 176.094 0.262 0.000 1.238 52 V CA -0.853 61.529 62.300 0.137 0.000 1.008 52 V CB 2.348 34.255 31.823 0.141 0.000 1.064 52 V HN 0.662 nan 8.190 nan 0.000 0.434 53 E N 2.319 122.575 120.200 0.094 0.000 2.343 53 E HA 0.326 4.676 4.350 -0.000 0.000 0.288 53 E C -0.862 175.526 176.600 -0.352 0.000 0.907 53 E CA -0.678 55.592 56.400 -0.217 0.000 0.792 53 E CB 2.296 31.921 29.700 -0.126 0.000 1.275 53 E HN 0.860 nan 8.360 nan 0.000 0.402 54 R N 3.305 123.387 120.500 -0.696 0.000 2.679 54 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 54 R C -1.608 174.487 176.300 -0.341 0.000 1.076 54 R CA -0.707 55.136 56.100 -0.428 0.000 1.160 54 R CB 0.409 30.494 30.300 -0.358 0.000 1.054 54 R HN 0.147 nan 8.270 nan 0.000 0.507 55 P HA 0.029 nan 4.420 nan 0.000 0.217 55 P C -0.324 176.907 177.300 -0.116 0.000 1.153 55 P CA 0.555 63.506 63.100 -0.249 0.000 0.843 55 P CB 0.376 31.913 31.700 -0.272 0.000 0.794 56 S N -0.188 115.504 115.700 -0.014 0.000 2.715 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.307 56 S C -0.145 174.558 174.600 0.170 0.000 1.119 56 S CA -0.577 57.733 58.200 0.183 0.000 0.937 56 S CB 1.102 64.507 63.200 0.342 0.000 1.150 56 S HN -0.071 nan 8.310 nan 0.000 0.521 57 D N 1.736 122.197 120.400 0.102 0.000 2.894 57 D HA 0.211 4.851 4.640 -0.000 0.000 0.248 57 D C -0.292 176.042 176.300 0.057 0.000 1.291 57 D CA 0.064 54.105 54.000 0.069 0.000 0.840 57 D CB 0.144 40.966 40.800 0.037 0.000 1.044 57 D HN 0.455 nan 8.370 nan 0.000 0.484 58 E N 0.046 120.286 120.200 0.067 0.000 2.283 58 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 58 E C 0.983 177.567 176.600 -0.027 0.000 1.031 58 E CA -0.751 55.625 56.400 -0.039 0.000 0.868 58 E CB 1.884 31.458 29.700 -0.210 0.000 1.094 58 E HN -0.168 nan 8.360 nan 0.000 0.401 59 R N 1.808 122.284 120.500 -0.041 0.000 2.235 59 R HA -0.258 4.082 4.340 -0.000 0.000 0.222 59 R C 2.067 178.366 176.300 -0.002 0.000 1.095 59 R CA 2.523 58.614 56.100 -0.015 0.000 0.863 59 R CB -0.463 29.822 30.300 -0.024 0.000 0.824 59 R HN 0.583 nan 8.270 nan 0.000 0.432 60 R N -1.324 119.151 120.500 -0.041 0.000 2.204 60 R HA -0.215 4.125 4.340 -0.000 0.000 0.253 60 R C 2.273 178.626 176.300 0.088 0.000 1.172 60 R CA 2.185 58.281 56.100 -0.006 0.000 0.994 60 R CB -0.992 29.280 30.300 -0.047 0.000 0.874 60 R HN 0.595 nan 8.270 nan 0.000 0.462 61 H N 0.764 119.848 119.070 0.023 0.000 2.284 61 H HA 0.047 4.603 4.556 -0.000 0.000 0.304 61 H C 1.907 177.269 175.328 0.058 0.000 1.069 61 H CA 1.019 57.084 56.048 0.028 0.000 1.327 61 H CB 0.097 29.863 29.762 0.006 0.000 1.387 61 H HN 0.128 nan 8.280 nan 0.000 0.498 62 K N 0.580 121.099 120.400 0.198 0.000 2.089 62 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 62 K C 2.413 179.093 176.600 0.132 0.000 1.048 62 K CA 1.618 57.998 56.287 0.155 0.000 0.926 62 K CB -0.147 32.415 32.500 0.104 0.000 0.714 62 K HN 0.138 nan 8.250 nan 0.000 0.448 63 S N 1.414 117.175 115.700 0.102 0.000 2.370 63 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 63 S C 1.941 176.587 174.600 0.077 0.000 1.033 63 S CA 1.172 59.415 58.200 0.072 0.000 1.011 63 S CB -0.215 63.018 63.200 0.055 0.000 0.852 63 S HN 0.226 nan 8.310 nan 0.000 0.457 64 L N 0.118 121.405 121.223 0.106 0.000 2.179 64 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 64 L C 1.402 178.336 176.870 0.106 0.000 1.096 64 L CA 0.816 55.712 54.840 0.094 0.000 0.779 64 L CB -0.587 41.535 42.059 0.104 0.000 0.922 64 L HN 0.297 nan 8.230 nan 0.000 0.443 65 H N 0.591 119.677 119.070 0.027 0.000 3.268 65 H HA 0.247 4.803 4.556 -0.000 0.000 0.213 65 H C 0.699 176.035 175.328 0.014 0.000 1.858 65 H CA 0.281 56.335 56.048 0.011 0.000 1.386 65 H CB -0.411 29.355 29.762 0.007 0.000 1.734 65 H HN 0.271 nan 8.280 nan 0.000 0.612 66 G N 1.141 109.879 108.800 -0.104 0.000 4.180 66 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.166 66 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.166 66 G C 0.799 175.665 174.900 -0.056 0.000 0.816 66 G CA 0.251 45.284 45.100 -0.113 0.000 0.880 66 G HN 0.419 nan 8.290 nan 0.000 0.399 67 L N 1.909 123.121 121.223 -0.019 0.000 2.131 67 L HA 0.302 4.642 4.340 -0.000 0.000 0.206 67 L C 2.475 179.339 176.870 -0.010 0.000 1.087 67 L CA 3.139 57.977 54.840 -0.004 0.000 0.767 67 L CB -0.488 41.580 42.059 0.015 0.000 0.917 67 L HN 0.182 nan 8.230 nan 0.000 0.441 68 T N -1.217 113.330 114.554 -0.012 0.000 2.901 68 T HA -0.059 4.291 4.350 -0.000 0.000 0.252 68 T C 1.869 176.547 174.700 -0.037 0.000 1.035 68 T CA 0.726 62.821 62.100 -0.009 0.000 1.142 68 T CB -0.293 68.584 68.868 0.016 0.000 0.869 68 T HN 0.278 nan 8.240 nan 0.000 0.442 69 R N 1.011 121.457 120.500 -0.090 0.000 2.244 69 R HA -0.187 4.153 4.340 -0.000 0.000 0.252 69 R C 1.458 177.710 176.300 -0.081 0.000 1.177 69 R CA 1.746 57.761 56.100 -0.142 0.000 1.004 69 R CB -0.297 29.831 30.300 -0.287 0.000 0.873 69 R HN 0.339 nan 8.270 nan 0.000 0.469 70 T N -0.011 114.510 114.554 -0.056 0.000 3.286 70 T HA 0.135 4.485 4.350 -0.000 0.000 0.237 70 T C 1.623 176.311 174.700 -0.020 0.000 0.969 70 T CA 0.244 62.323 62.100 -0.035 0.000 1.298 70 T CB -0.229 68.622 68.868 -0.029 0.000 1.053 70 T HN 0.078 nan 8.240 nan 0.000 0.402 71 L N 1.483 122.698 121.223 -0.013 0.000 2.232 71 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 71 L C 2.190 179.058 176.870 -0.003 0.000 1.086 71 L CA 1.169 56.007 54.840 -0.004 0.000 0.789 71 L CB -0.609 41.450 42.059 0.001 0.000 0.890 71 L HN 0.330 nan 8.230 nan 0.000 0.441 72 I N -0.620 119.946 120.570 -0.007 0.000 2.188 72 I HA -0.166 4.004 4.170 -0.000 0.000 0.237 72 I C 2.847 178.960 176.117 -0.006 0.000 1.073 72 I CA 1.511 62.809 61.300 -0.004 0.000 1.359 72 I CB -1.819 36.178 38.000 -0.005 0.000 1.083 72 I HN 0.167 nan 8.210 nan 0.000 0.412 73 A N 1.664 124.478 122.820 -0.011 0.000 2.009 73 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 73 A C 2.053 179.632 177.584 -0.009 0.000 1.175 73 A CA 2.143 54.173 52.037 -0.012 0.000 0.651 73 A CB -0.916 18.074 19.000 -0.016 0.000 0.815 73 A HN 0.547 nan 8.150 nan 0.000 0.459 74 N N 0.072 118.768 118.700 -0.007 0.000 2.216 74 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 74 N C 1.921 177.432 175.510 0.002 0.000 1.017 74 N CA 1.412 54.461 53.050 -0.002 0.000 0.861 74 N CB -0.492 37.995 38.487 0.000 0.000 0.986 74 N HN 0.510 nan 8.380 nan 0.000 0.428 75 A N 1.087 123.908 122.820 0.002 0.000 1.969 75 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 75 A C 2.513 180.098 177.584 0.003 0.000 1.169 75 A CA 0.888 52.928 52.037 0.005 0.000 0.635 75 A CB -0.572 18.431 19.000 0.005 0.000 0.810 75 A HN 0.065 nan 8.150 nan 0.000 0.445 76 V N 0.355 120.268 119.914 -0.002 0.000 2.216 76 V HA -0.275 3.845 4.120 -0.000 0.000 0.242 76 V C 2.368 178.456 176.094 -0.009 0.000 1.042 76 V CA 2.294 64.591 62.300 -0.006 0.000 0.991 76 V CB -0.760 31.058 31.823 -0.008 0.000 0.633 76 V HN 0.530 nan 8.190 nan 0.000 0.449 77 K N 0.248 120.641 120.400 -0.013 0.000 2.228 77 K HA -0.188 4.131 4.320 -0.000 0.000 0.205 77 K C 2.129 178.717 176.600 -0.020 0.000 1.045 77 K CA 1.394 57.668 56.287 -0.021 0.000 0.931 77 K CB -0.718 31.769 32.500 -0.021 0.000 0.727 77 K HN 0.611 nan 8.250 nan 0.000 0.458 78 G N 1.205 110.003 108.800 -0.003 0.000 2.440 78 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 78 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 78 G C 1.374 176.286 174.900 0.019 0.000 1.154 78 G CA 1.250 46.358 45.100 0.014 0.000 0.767 78 G HN 0.305 nan 8.290 nan 0.000 0.552 79 V N -0.699 119.220 119.914 0.009 0.000 3.577 79 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 79 V C 0.697 176.785 176.094 -0.009 0.000 1.317 79 V CA 0.594 62.902 62.300 0.012 0.000 1.169 79 V CB -0.256 31.574 31.823 0.012 0.000 1.011 79 V HN 0.436 nan 8.190 nan 0.000 0.426 80 S N -0.458 115.221 115.700 -0.035 0.000 2.359 80 S HA 0.482 4.952 4.470 -0.000 0.000 0.148 80 S C -0.380 174.157 174.600 -0.105 0.000 1.610 80 S CA -0.346 57.819 58.200 -0.057 0.000 1.274 80 S CB -0.279 62.897 63.200 -0.040 0.000 1.380 80 S HN 0.647 nan 8.310 nan 0.000 0.380 81 E N -0.120 119.970 120.200 -0.183 0.000 7.319 81 E HA -0.123 4.227 4.350 -0.000 0.000 0.251 81 E C 0.364 176.823 176.600 -0.236 0.000 0.944 81 E CA 0.535 56.733 56.400 -0.337 0.000 1.530 81 E CB -1.237 28.314 29.700 -0.249 0.000 0.918 81 E HN 0.917 nan 8.360 nan 0.000 0.271 82 G N 1.952 110.605 108.800 -0.245 0.000 3.941 82 G HA2 0.134 4.094 3.960 -0.000 0.000 0.222 82 G HA3 0.134 4.094 3.960 -0.000 0.000 0.222 82 G C 0.524 175.495 174.900 0.119 0.000 1.118 82 G CA -0.118 44.964 45.100 -0.029 0.000 0.880 82 G HN 0.489 nan 8.290 nan 0.000 0.546 83 Y N 1.409 121.709 120.300 0.001 0.000 2.169 83 Y HA 0.088 4.638 4.550 -0.000 0.000 0.219 83 Y C 1.923 177.826 175.900 0.005 0.000 0.994 83 Y CA 1.067 59.171 58.100 0.007 0.000 0.986 83 Y CB -0.718 37.750 38.460 0.013 0.000 0.961 83 Y HN 0.300 nan 8.280 nan 0.000 0.518 84 S N -0.325 115.503 115.700 0.213 0.000 3.859 84 S HA -0.224 4.246 4.470 -0.000 0.000 0.678 84 S C -1.061 173.582 174.600 0.073 0.000 1.658 84 S CA 0.452 58.710 58.200 0.097 0.000 1.761 84 S CB -0.620 62.605 63.200 0.042 0.000 0.350 84 S HN 0.553 nan 8.310 nan 0.000 1.312 85 K N 0.697 121.111 120.400 0.023 0.000 6.074 85 K HA -0.138 4.182 4.320 -0.000 0.000 0.850 85 K C -0.702 175.909 176.600 0.019 0.000 2.043 85 K CA 1.241 57.517 56.287 -0.018 0.000 1.609 85 K CB -1.288 31.184 32.500 -0.045 0.000 2.376 85 K HN 0.822 nan 8.250 nan 0.000 0.262 86 E N 3.805 124.014 120.200 0.016 0.000 2.293 86 E HA 0.628 4.978 4.350 -0.000 0.000 0.270 86 E C -0.622 176.025 176.600 0.078 0.000 0.879 86 E CA -1.166 55.263 56.400 0.048 0.000 0.756 86 E CB 1.820 31.549 29.700 0.048 0.000 1.208 86 E HN 0.319 nan 8.360 nan 0.000 0.428 87 L N 2.422 123.700 121.223 0.092 0.000 2.317 87 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 87 L C -0.646 176.286 176.870 0.104 0.000 1.024 87 L CA -1.367 53.557 54.840 0.140 0.000 0.810 87 L CB 1.087 43.224 42.059 0.130 0.000 1.240 87 L HN 0.439 nan 8.230 nan 0.000 0.427 88 L N 4.949 126.253 121.223 0.136 0.000 2.313 88 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 88 L C 0.049 177.001 176.870 0.136 0.000 1.028 88 L CA -0.656 54.244 54.840 0.101 0.000 0.871 88 L CB 0.189 42.289 42.059 0.068 0.000 1.242 88 L HN 0.522 nan 8.230 nan 0.000 0.434 89 I N 0.861 121.497 120.570 0.110 0.000 2.752 89 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 89 I C 0.288 176.476 176.117 0.118 0.000 1.188 89 I CA 0.691 62.071 61.300 0.134 0.000 1.427 89 I CB 0.295 38.359 38.000 0.106 0.000 1.365 89 I HN 0.362 nan 8.210 nan 0.000 0.585 90 K N 3.829 124.312 120.400 0.139 0.000 2.409 90 K HA 0.833 5.152 4.320 -0.000 0.000 0.252 90 K C -0.328 176.222 176.600 -0.083 0.000 1.036 90 K CA -0.304 56.009 56.287 0.044 0.000 0.871 90 K CB 1.664 34.203 32.500 0.065 0.000 1.374 90 K HN 1.249 nan 8.250 nan 0.000 0.459 91 G N 0.610 109.311 108.800 -0.164 0.000 2.788 91 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 91 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 91 G C 0.616 175.411 174.900 -0.175 0.000 1.147 91 G CA -0.399 44.480 45.100 -0.368 0.000 0.755 91 G HN 0.446 nan 8.290 nan 0.000 0.634 92 I N 1.934 122.431 120.570 -0.120 0.000 2.392 92 I HA -0.161 4.009 4.170 -0.000 0.000 0.171 92 I C 3.020 179.206 176.117 0.116 0.000 0.970 92 I CA 1.898 63.200 61.300 0.004 0.000 1.314 92 I CB -0.753 37.253 38.000 0.010 0.000 1.065 92 I HN 0.862 nan 8.210 nan 0.000 0.402 93 G N -0.022 108.891 108.800 0.188 0.000 2.568 93 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 93 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 93 G C 0.248 175.287 174.900 0.232 0.000 1.104 93 G CA 0.432 45.646 45.100 0.190 0.000 0.738 93 G HN 0.236 nan 8.290 nan 0.000 0.574 94 Y N 0.975 121.260 120.300 -0.025 0.000 2.436 94 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 94 Y C 1.042 176.933 175.900 -0.016 0.000 1.049 94 Y CA -1.203 56.880 58.100 -0.028 0.000 1.294 94 Y CB 0.440 38.880 38.460 -0.033 0.000 1.179 94 Y HN 0.304 nan 8.280 nan 0.000 0.520 95 R N 1.133 121.691 120.500 0.096 0.000 2.663 95 R HA 0.944 5.284 4.340 -0.000 0.000 0.267 95 R C -2.005 174.306 176.300 0.018 0.000 1.038 95 R CA -1.150 54.982 56.100 0.054 0.000 0.886 95 R CB 1.362 31.683 30.300 0.036 0.000 1.249 95 R HN 0.581 nan 8.270 nan 0.000 0.463 96 A N 2.092 124.918 122.820 0.010 0.000 2.350 96 A HA 0.731 5.051 4.320 -0.000 0.000 0.324 96 A C -0.758 176.818 177.584 -0.013 0.000 1.118 96 A CA -0.867 51.163 52.037 -0.012 0.000 0.783 96 A CB 1.677 20.661 19.000 -0.026 0.000 1.236 96 A HN 0.806 nan 8.150 nan 0.000 0.457 97 R N 1.110 121.599 120.500 -0.019 0.000 3.018 97 R HA 0.830 5.170 4.340 -0.000 0.000 0.243 97 R C -1.971 174.326 176.300 -0.005 0.000 1.315 97 R CA -0.662 55.433 56.100 -0.009 0.000 1.039 97 R CB 1.293 31.589 30.300 -0.008 0.000 1.315 97 R HN 0.647 nan 8.270 nan 0.000 0.492 98 L N 0.680 121.910 121.223 0.011 0.000 2.370 98 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 98 L C -1.619 175.269 176.870 0.031 0.000 1.002 98 L CA -0.575 54.284 54.840 0.033 0.000 0.818 98 L CB 2.426 44.513 42.059 0.046 0.000 1.325 98 L HN 0.332 nan 8.230 nan 0.000 0.418 99 V N 5.210 125.149 119.914 0.042 0.000 2.516 99 V HA 0.745 4.865 4.120 -0.000 0.000 0.271 99 V C 0.437 176.553 176.094 0.036 0.000 0.992 99 V CA 0.236 62.554 62.300 0.030 0.000 0.857 99 V CB 0.347 32.183 31.823 0.021 0.000 1.047 99 V HN 1.189 nan 8.190 nan 0.000 0.455 100 G N 4.950 113.769 108.800 0.030 0.000 2.584 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.229 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.229 100 G C 0.474 175.395 174.900 0.036 0.000 1.320 100 G CA 0.324 45.439 45.100 0.025 0.000 0.891 100 G HN 0.615 nan 8.290 nan 0.000 0.573 101 R N 0.770 121.283 120.500 0.021 0.000 2.316 101 R HA 0.360 4.700 4.340 -0.000 0.000 0.202 101 R C 1.617 177.960 176.300 0.072 0.000 1.029 101 R CA 0.804 56.913 56.100 0.015 0.000 1.018 101 R CB -0.317 29.958 30.300 -0.042 0.000 0.888 101 R HN 0.896 nan 8.270 nan 0.000 0.471 102 A N 1.373 124.248 122.820 0.093 0.000 2.313 102 A HA 0.344 4.664 4.320 -0.000 0.000 0.261 102 A C -0.485 177.225 177.584 0.209 0.000 1.090 102 A CA -0.429 51.706 52.037 0.163 0.000 0.807 102 A CB 0.483 19.540 19.000 0.094 0.000 1.055 102 A HN 0.165 nan 8.150 nan 0.000 0.492 103 L N 0.334 121.691 121.223 0.223 0.000 2.343 103 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 103 L C -0.242 176.633 176.870 0.008 0.000 0.996 103 L CA 0.012 54.888 54.840 0.060 0.000 0.831 103 L CB 1.474 43.417 42.059 -0.194 0.000 1.232 103 L HN 0.764 nan 8.230 nan 0.000 0.413 104 E N 6.449 126.645 120.200 -0.007 0.000 2.376 104 E HA 0.306 4.656 4.350 -0.000 0.000 0.236 104 E C -1.338 175.243 176.600 -0.032 0.000 0.962 104 E CA -0.581 55.808 56.400 -0.017 0.000 0.768 104 E CB 0.553 30.243 29.700 -0.017 0.000 1.236 104 E HN 0.749 nan 8.360 nan 0.000 0.431 105 L N 1.868 123.068 121.223 -0.037 0.000 2.265 105 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 105 L C -0.031 176.816 176.870 -0.037 0.000 1.058 105 L CA -0.768 54.050 54.840 -0.036 0.000 0.809 105 L CB 1.179 43.215 42.059 -0.038 0.000 1.179 105 L HN 0.175 nan 8.230 nan 0.000 0.429 106 T N 1.152 115.670 114.554 -0.059 0.000 2.743 106 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 106 T C -0.007 174.563 174.700 -0.215 0.000 0.972 106 T CA -0.553 61.488 62.100 -0.099 0.000 0.967 106 T CB 1.188 70.001 68.868 -0.091 0.000 0.926 106 T HN 0.782 nan 8.240 nan 0.000 0.459 107 V N 0.794 120.498 119.914 -0.349 0.000 2.380 107 V HA 0.767 4.887 4.120 -0.000 0.000 0.268 107 V C 1.002 176.284 176.094 -1.352 0.000 1.008 107 V CA -0.005 61.766 62.300 -0.882 0.000 0.823 107 V CB 0.030 31.607 31.823 -0.410 0.000 1.053 107 V HN 1.319 nan 8.190 nan 0.000 0.446 108 G N 3.457 111.409 108.800 -1.414 0.000 2.480 108 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 108 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 108 G C -0.095 174.575 174.900 -0.385 0.000 1.073 108 G CA 0.761 45.377 45.100 -0.807 0.000 0.643 108 G HN 0.810 nan 8.290 nan 0.000 0.525 109 F N 2.268 122.103 119.950 -0.191 0.000 2.518 109 F HA 0.414 4.941 4.527 -0.000 0.000 0.359 109 F C 1.906 177.683 175.800 -0.039 0.000 1.118 109 F CA -0.112 57.844 58.000 -0.073 0.000 1.287 109 F CB 1.087 40.061 39.000 -0.043 0.000 1.132 109 F HN 0.215 nan 8.300 nan 0.000 0.587 110 S N 0.599 116.433 115.700 0.224 0.000 2.894 110 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 110 S C -0.182 174.547 174.600 0.215 0.000 0.971 110 S CA 0.316 58.604 58.200 0.147 0.000 1.005 110 S CB -1.165 62.100 63.200 0.109 0.000 0.799 110 S HN 0.736 nan 8.310 nan 0.000 0.527 111 H N 0.698 119.813 119.070 0.075 0.000 3.123 111 H HA 0.405 4.961 4.556 -0.000 0.000 0.346 111 H C -3.046 172.313 175.328 0.052 0.000 1.138 111 H CA -1.094 54.976 56.048 0.037 0.000 1.273 111 H CB 1.730 31.493 29.762 0.002 0.000 1.926 111 H HN -0.015 nan 8.280 nan 0.000 0.524 112 P HA 0.131 nan 4.420 nan 0.000 0.276 112 P C -0.769 176.467 177.300 -0.107 0.000 1.235 112 P CA -0.354 62.647 63.100 -0.164 0.000 0.772 112 P CB 1.336 32.912 31.700 -0.206 0.000 0.871 113 V N 4.764 124.673 119.914 -0.008 0.000 2.334 113 V HA 0.092 4.212 4.120 -0.000 0.000 0.267 113 V C 0.779 176.875 176.094 0.004 0.000 1.040 113 V CA -0.654 61.657 62.300 0.017 0.000 0.866 113 V CB 1.062 32.923 31.823 0.065 0.000 1.019 113 V HN 0.411 nan 8.190 nan 0.000 0.468 114 V N 4.107 124.023 119.914 0.004 0.000 2.389 114 V HA 0.487 4.607 4.120 -0.000 0.000 0.264 114 V C -0.035 176.085 176.094 0.044 0.000 1.049 114 V CA -0.360 61.950 62.300 0.017 0.000 0.932 114 V CB 1.054 32.885 31.823 0.013 0.000 1.011 114 V HN 0.453 nan 8.190 nan 0.000 0.475 115 V N 5.640 125.594 119.914 0.066 0.000 2.220 115 V HA 0.290 4.410 4.120 -0.000 0.000 0.265 115 V C 0.546 176.772 176.094 0.221 0.000 1.078 115 V CA -0.419 61.951 62.300 0.117 0.000 0.872 115 V CB 0.678 32.562 31.823 0.102 0.000 1.121 115 V HN 1.056 nan 8.190 nan 0.000 0.460 116 E N 7.232 127.521 120.200 0.149 0.000 2.442 116 E HA 0.076 4.426 4.350 -0.000 0.000 0.262 116 E C -2.427 174.240 176.600 0.112 0.000 1.004 116 E CA -1.146 55.331 56.400 0.129 0.000 0.928 116 E CB 1.244 30.976 29.700 0.052 0.000 0.937 116 E HN 0.375 nan 8.360 nan 0.000 0.446 117 P HA 0.263 nan 4.420 nan 0.000 0.286 117 P C -2.503 174.660 177.300 -0.229 0.000 1.269 117 P CA -1.625 61.238 63.100 -0.395 0.000 0.787 117 P CB 0.581 31.652 31.700 -1.050 0.000 0.920 118 P HA 0.087 nan 4.420 nan 0.000 0.276 118 P C 0.196 177.418 177.300 -0.131 0.000 1.230 118 P CA -0.040 62.999 63.100 -0.102 0.000 0.776 118 P CB 0.788 32.454 31.700 -0.056 0.000 0.888 119 E N 1.851 121.993 120.200 -0.096 0.000 2.653 119 E HA -0.039 4.311 4.350 -0.000 0.000 0.264 119 E C 1.010 177.553 176.600 -0.095 0.000 0.949 119 E CA 1.401 57.745 56.400 -0.093 0.000 0.953 119 E CB -0.437 29.226 29.700 -0.061 0.000 0.925 119 E HN 0.838 nan 8.360 nan 0.000 0.475 120 G N 3.631 112.368 108.800 -0.106 0.000 2.194 120 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 120 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 120 G C 0.154 174.970 174.900 -0.140 0.000 0.987 120 G CA 0.135 45.178 45.100 -0.095 0.000 0.635 120 G HN 0.516 nan 8.290 nan 0.000 0.520 121 I N 1.018 121.467 120.570 -0.202 0.000 2.608 121 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 121 I C -0.411 175.478 176.117 -0.381 0.000 1.049 121 I CA -0.788 60.344 61.300 -0.281 0.000 1.063 121 I CB 2.523 40.346 38.000 -0.295 0.000 1.248 121 I HN 0.008 nan 8.210 nan 0.000 0.424 122 T N 5.077 119.415 114.554 -0.360 0.000 2.848 122 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 122 T C -0.628 174.000 174.700 -0.121 0.000 0.995 122 T CA -0.389 61.535 62.100 -0.294 0.000 0.970 122 T CB 1.004 69.718 68.868 -0.258 0.000 0.976 122 T HN 0.175 nan 8.240 nan 0.000 0.441 123 F N 1.868 121.782 119.950 -0.061 0.000 2.397 123 F HA 0.487 5.014 4.527 -0.000 0.000 0.331 123 F C 0.936 176.724 175.800 -0.020 0.000 1.090 123 F CA -1.017 56.964 58.000 -0.031 0.000 1.065 123 F CB 1.243 40.234 39.000 -0.015 0.000 1.184 123 F HN 0.268 nan 8.300 nan 0.000 0.499 124 E N 2.312 122.631 120.200 0.198 0.000 2.234 124 E HA 0.359 4.709 4.350 -0.000 0.000 0.266 124 E C -1.089 175.545 176.600 0.056 0.000 0.877 124 E CA -0.540 55.921 56.400 0.102 0.000 0.758 124 E CB 2.780 32.533 29.700 0.088 0.000 1.170 124 E HN 0.292 nan 8.360 nan 0.000 0.415 125 V N 4.103 124.042 119.914 0.043 0.000 2.405 125 V HA 0.134 4.254 4.120 -0.000 0.000 0.253 125 V C -1.378 174.729 176.094 0.023 0.000 0.963 125 V CA -1.006 61.307 62.300 0.021 0.000 1.003 125 V CB 0.632 32.463 31.823 0.012 0.000 1.251 125 V HN 0.507 nan 8.190 nan 0.000 0.520 126 P HA -0.066 nan 4.420 nan 0.000 0.202 126 P C 0.444 177.755 177.300 0.017 0.000 1.171 126 P CA 1.217 64.331 63.100 0.023 0.000 0.925 126 P CB 0.405 32.120 31.700 0.026 0.000 0.760 127 E N -0.290 119.920 120.200 0.016 0.000 2.405 127 E HA 0.080 4.430 4.350 -0.000 0.000 0.253 127 E C -1.540 175.067 176.600 0.012 0.000 1.257 127 E CA -1.566 54.841 56.400 0.013 0.000 0.960 127 E CB -0.600 29.107 29.700 0.011 0.000 1.077 127 E HN 0.299 nan 8.360 nan 0.000 0.512 128 P HA -0.026 nan 4.420 nan 0.000 0.240 128 P C 0.817 178.128 177.300 0.018 0.000 1.190 128 P CA 1.051 64.159 63.100 0.013 0.000 0.781 128 P CB 0.227 31.935 31.700 0.013 0.000 0.931 129 T N -4.074 110.492 114.554 0.020 0.000 3.054 129 T HA 0.282 4.632 4.350 -0.000 0.000 0.255 129 T C 0.774 175.492 174.700 0.029 0.000 1.035 129 T CA -0.341 61.776 62.100 0.028 0.000 0.941 129 T CB 0.032 68.913 68.868 0.023 0.000 1.026 129 T HN -0.040 nan 8.240 nan 0.000 0.533 130 R N 0.524 121.037 120.500 0.022 0.000 2.534 130 R HA 0.741 5.081 4.340 -0.000 0.000 0.301 130 R C -1.808 174.501 176.300 0.016 0.000 0.961 130 R CA -0.690 55.425 56.100 0.025 0.000 0.871 130 R CB 2.633 32.948 30.300 0.024 0.000 1.170 130 R HN 0.090 nan 8.270 nan 0.000 0.446 131 V N 4.022 123.944 119.914 0.013 0.000 2.612 131 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 131 V C -0.632 175.466 176.094 0.006 0.000 1.059 131 V CA -0.855 61.436 62.300 -0.015 0.000 0.886 131 V CB 2.111 33.886 31.823 -0.082 0.000 1.007 131 V HN 0.777 nan 8.190 nan 0.000 0.426 132 R N 3.760 124.281 120.500 0.036 0.000 2.732 132 R HA 0.883 5.223 4.340 -0.000 0.000 0.278 132 R C -1.651 174.727 176.300 0.130 0.000 0.976 132 R CA -0.740 55.403 56.100 0.071 0.000 0.963 132 R CB 2.070 32.418 30.300 0.080 0.000 1.150 132 R HN 0.327 nan 8.270 nan 0.000 0.478 133 V N 2.371 122.375 119.914 0.150 0.000 2.347 133 V HA 0.264 4.384 4.120 -0.000 0.000 0.280 133 V C -0.411 175.759 176.094 0.127 0.000 1.021 133 V CA -0.616 61.826 62.300 0.236 0.000 0.847 133 V CB 1.412 33.378 31.823 0.238 0.000 0.990 133 V HN 0.845 nan 8.190 nan 0.000 0.444 134 S N 3.783 119.506 115.700 0.038 0.000 2.422 134 S HA 0.733 5.203 4.470 -0.000 0.000 0.298 134 S C 0.426 174.856 174.600 -0.283 0.000 1.118 134 S CA -0.430 57.683 58.200 -0.144 0.000 1.083 134 S CB 1.288 64.249 63.200 -0.399 0.000 0.971 134 S HN 1.028 nan 8.310 nan 0.000 0.478 135 G N 1.300 110.056 108.800 -0.074 0.000 2.620 135 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 135 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 135 G C -0.053 174.948 174.900 0.168 0.000 1.347 135 G CA -0.745 44.337 45.100 -0.029 0.000 0.971 135 G HN 0.551 nan 8.290 nan 0.000 0.488 136 I N 0.630 121.259 120.570 0.097 0.000 3.578 136 I HA 0.086 4.256 4.170 -0.000 0.000 0.295 136 I C 1.532 177.699 176.117 0.084 0.000 1.280 136 I CA 0.307 61.695 61.300 0.147 0.000 1.347 136 I CB -0.061 37.995 38.000 0.093 0.000 1.051 136 I HN 0.519 nan 8.210 nan 0.000 0.460 137 D N 0.611 121.045 120.400 0.057 0.000 2.502 137 D HA 0.075 4.715 4.640 -0.000 0.000 0.271 137 D C 1.575 177.898 176.300 0.039 0.000 1.228 137 D CA 0.551 54.573 54.000 0.037 0.000 1.032 137 D CB 0.795 41.607 40.800 0.020 0.000 0.925 137 D HN 0.043 nan 8.370 nan 0.000 0.248 138 K N -1.736 118.683 120.400 0.032 0.000 1.175 138 K HA -0.162 4.158 4.320 -0.000 0.000 0.076 138 K C 1.469 178.082 176.600 0.022 0.000 2.460 138 K CA 0.608 56.911 56.287 0.027 0.000 1.020 138 K CB -1.044 31.468 32.500 0.021 0.000 2.744 138 K HN 0.047 nan 8.250 nan 0.000 0.330 139 Q N 2.156 121.968 119.800 0.020 0.000 2.079 139 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 139 Q C 1.393 177.408 176.000 0.025 0.000 0.974 139 Q CA 2.177 57.992 55.803 0.021 0.000 0.840 139 Q CB 0.083 28.831 28.738 0.018 0.000 0.898 139 Q HN 0.401 nan 8.270 nan 0.000 0.430 140 K N -0.602 119.811 120.400 0.022 0.000 2.001 140 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 140 K C 2.099 178.720 176.600 0.036 0.000 1.048 140 K CA 1.441 57.742 56.287 0.023 0.000 0.932 140 K CB -0.227 32.278 32.500 0.008 0.000 0.715 140 K HN 0.083 nan 8.250 nan 0.000 0.437 141 V N 1.071 121.006 119.914 0.035 0.000 2.252 141 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 141 V C 2.423 178.544 176.094 0.045 0.000 1.056 141 V CA 2.278 64.607 62.300 0.047 0.000 1.022 141 V CB -1.242 30.608 31.823 0.044 0.000 0.641 141 V HN 0.547 nan 8.190 nan 0.000 0.445 142 G N -1.169 107.647 108.800 0.028 0.000 2.503 142 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 142 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 142 G C 1.515 176.456 174.900 0.068 0.000 1.131 142 G CA 0.956 46.071 45.100 0.026 0.000 0.756 142 G HN 0.486 nan 8.290 nan 0.000 0.572 143 Q N -0.091 119.749 119.800 0.066 0.000 1.896 143 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 143 Q C 3.041 179.102 176.000 0.102 0.000 0.978 143 Q CA 1.156 57.005 55.803 0.078 0.000 0.850 143 Q CB -1.048 27.725 28.738 0.058 0.000 0.908 143 Q HN 0.297 nan 8.270 nan 0.000 0.431 144 V N 1.920 121.897 119.914 0.104 0.000 2.428 144 V HA -0.351 3.769 4.120 -0.000 0.000 0.255 144 V C 2.368 178.563 176.094 0.168 0.000 1.080 144 V CA 1.915 64.305 62.300 0.150 0.000 1.083 144 V CB -1.249 30.684 31.823 0.183 0.000 0.665 144 V HN 0.405 nan 8.190 nan 0.000 0.461 145 A N 0.162 123.073 122.820 0.151 0.000 1.834 145 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 145 A C 2.483 180.231 177.584 0.273 0.000 1.203 145 A CA 2.403 54.545 52.037 0.176 0.000 0.621 145 A CB -1.188 17.855 19.000 0.071 0.000 0.841 145 A HN 0.625 nan 8.150 nan 0.000 0.446 146 A N -0.155 122.849 122.820 0.305 0.000 1.940 146 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 146 A C 1.885 179.542 177.584 0.122 0.000 1.176 146 A CA 1.935 54.124 52.037 0.255 0.000 0.631 146 A CB -1.085 18.051 19.000 0.227 0.000 0.814 146 A HN 0.754 nan 8.150 nan 0.000 0.446 147 N N -0.322 118.448 118.700 0.116 0.000 2.104 147 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 147 N C 1.527 177.082 175.510 0.074 0.000 1.024 147 N CA 1.422 54.523 53.050 0.085 0.000 0.853 147 N CB -0.177 38.366 38.487 0.094 0.000 1.008 147 N HN 0.392 nan 8.380 nan 0.000 0.424 148 I N 1.094 121.715 120.570 0.084 0.000 2.193 148 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 148 I C 2.396 178.533 176.117 0.034 0.000 1.084 148 I CA 0.995 62.322 61.300 0.045 0.000 1.365 148 I CB -1.185 36.819 38.000 0.006 0.000 1.064 148 I HN 0.190 nan 8.210 nan 0.000 0.410 149 R N 1.480 122.004 120.500 0.040 0.000 2.204 149 R HA -0.223 4.117 4.340 -0.000 0.000 0.253 149 R C 2.114 178.379 176.300 -0.058 0.000 1.172 149 R CA 1.761 57.837 56.100 -0.041 0.000 0.994 149 R CB -0.095 30.117 30.300 -0.147 0.000 0.874 149 R HN 0.367 nan 8.270 nan 0.000 0.462 150 A N 1.315 124.128 122.820 -0.012 0.000 1.929 150 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 150 A C 2.022 179.632 177.584 0.044 0.000 1.176 150 A CA 1.028 53.065 52.037 0.001 0.000 0.628 150 A CB -0.297 18.713 19.000 0.017 0.000 0.816 150 A HN 0.294 nan 8.150 nan 0.000 0.444 151 I N -1.074 119.538 120.570 0.069 0.000 2.227 151 I HA -0.204 3.966 4.170 -0.000 0.000 0.250 151 I C 1.381 177.635 176.117 0.228 0.000 1.087 151 I CA 1.771 63.163 61.300 0.152 0.000 1.352 151 I CB -0.888 37.194 38.000 0.137 0.000 1.043 151 I HN 0.429 nan 8.210 nan 0.000 0.425 152 R N 1.284 121.839 120.500 0.092 0.000 2.994 152 R HA 0.113 4.453 4.340 -0.000 0.000 0.219 152 R C -0.306 175.961 176.300 -0.054 0.000 1.645 152 R CA -0.432 55.690 56.100 0.036 0.000 1.362 152 R CB 0.314 30.604 30.300 -0.016 0.000 1.572 152 R HN 0.012 nan 8.270 nan 0.000 0.659 153 K N 1.991 122.344 120.400 -0.079 0.000 2.455 153 K HA 0.083 4.403 4.320 -0.000 0.000 0.269 153 K C -1.882 174.588 176.600 -0.217 0.000 0.972 153 K CA -0.739 55.441 56.287 -0.179 0.000 0.938 153 K CB 0.111 32.528 32.500 -0.139 0.000 0.931 153 K HN 0.199 nan 8.250 nan 0.000 0.507 154 P HA -0.122 nan 4.420 nan 0.000 0.199 154 P C 0.670 177.886 177.300 -0.140 0.000 1.169 154 P CA 0.729 63.597 63.100 -0.387 0.000 0.900 154 P CB -0.157 31.003 31.700 -0.900 0.000 0.733 155 S N 0.541 116.177 115.700 -0.107 0.000 2.900 155 S HA -0.337 4.133 4.470 -0.000 0.000 0.376 155 S C 1.323 175.886 174.600 -0.063 0.000 1.612 155 S CA 1.883 60.040 58.200 -0.072 0.000 1.119 155 S CB -2.441 60.716 63.200 -0.072 0.000 1.105 155 S HN 0.795 nan 8.310 nan 0.000 0.482 156 A N 1.218 124.018 122.820 -0.033 0.000 2.554 156 A HA 0.010 4.330 4.320 -0.000 0.000 0.303 156 A C 0.365 177.981 177.584 0.054 0.000 1.416 156 A CA 0.511 52.551 52.037 0.004 0.000 1.186 156 A CB -1.530 17.472 19.000 0.003 0.000 0.839 156 A HN 0.734 nan 8.150 nan 0.000 0.506 157 Y N 2.712 122.926 120.300 -0.142 0.000 3.044 157 Y HA -0.260 4.290 4.550 -0.000 0.000 0.224 157 Y C 0.831 176.688 175.900 -0.071 0.000 1.029 157 Y CA 1.644 59.643 58.100 -0.168 0.000 0.762 157 Y CB -1.909 36.511 38.460 -0.068 0.000 1.056 157 Y HN 0.909 nan 8.280 nan 0.000 0.424 158 H N -0.325 118.799 119.070 0.090 0.000 4.153 158 H HA -0.166 4.390 4.556 -0.000 0.000 0.254 158 H C 0.916 176.249 175.328 0.007 0.000 0.589 158 H CA 1.136 57.200 56.048 0.027 0.000 0.710 158 H CB -0.190 29.533 29.762 -0.064 0.000 1.139 158 H HN 0.599 nan 8.280 nan 0.000 0.295 159 E N 0.426 120.757 120.200 0.218 0.000 2.613 159 E HA -0.162 4.188 4.350 -0.000 0.000 0.303 159 E C -0.466 176.195 176.600 0.102 0.000 1.281 159 E CA 1.646 58.098 56.400 0.087 0.000 1.154 159 E CB -1.028 28.664 29.700 -0.015 0.000 1.822 159 E HN 0.659 nan 8.360 nan 0.000 0.578 160 K N 1.287 121.631 120.400 -0.093 0.000 2.616 160 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 160 K C 0.556 177.098 176.600 -0.097 0.000 0.979 160 K CA 1.686 57.798 56.287 -0.292 0.000 1.055 160 K CB -0.576 31.620 32.500 -0.507 0.000 0.826 160 K HN 0.858 nan 8.250 nan 0.000 0.490 161 G N 1.213 109.957 108.800 -0.094 0.000 2.640 161 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 161 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 161 G C -0.487 174.400 174.900 -0.022 0.000 1.229 161 G CA -0.661 44.403 45.100 -0.060 0.000 0.796 161 G HN 0.690 nan 8.290 nan 0.000 0.654 162 I N -0.267 120.273 120.570 -0.050 0.000 2.441 162 I HA 0.713 4.883 4.170 -0.000 0.000 0.287 162 I C -0.389 175.676 176.117 -0.087 0.000 1.049 162 I CA -0.707 60.613 61.300 0.034 0.000 1.381 162 I CB 0.537 38.559 38.000 0.036 0.000 1.409 162 I HN 0.402 nan 8.210 nan 0.000 0.523 163 Y N 4.538 124.846 120.300 0.013 0.000 2.602 163 Y HA 0.392 4.942 4.550 -0.000 0.000 0.330 163 Y C 0.639 176.619 175.900 0.132 0.000 1.114 163 Y CA -0.601 57.510 58.100 0.018 0.000 1.182 163 Y CB 1.027 39.503 38.460 0.028 0.000 1.305 163 Y HN 0.453 nan 8.280 nan 0.000 0.502 164 Y N -0.233 120.187 120.300 0.201 0.000 2.197 164 Y HA 0.228 4.778 4.550 -0.000 0.000 0.281 164 Y C 1.510 177.470 175.900 0.099 0.000 1.099 164 Y CA 0.621 58.789 58.100 0.114 0.000 1.092 164 Y CB 0.189 38.702 38.460 0.088 0.000 1.028 164 Y HN 0.621 nan 8.280 nan 0.000 0.489 165 A N -0.896 122.101 122.820 0.296 0.000 2.399 165 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 165 A C 0.364 178.031 177.584 0.138 0.000 2.864 165 A CA 0.278 52.406 52.037 0.151 0.000 1.547 165 A CB -1.103 17.953 19.000 0.094 0.000 0.283 165 A HN 0.321 nan 8.150 nan 0.000 0.542 166 G N 0.885 109.810 108.800 0.209 0.000 2.325 166 G HA2 0.504 4.464 3.960 -0.000 0.000 0.298 166 G HA3 0.504 4.464 3.960 -0.000 0.000 0.298 166 G C -0.238 174.757 174.900 0.158 0.000 1.134 166 G CA -0.151 45.050 45.100 0.168 0.000 0.876 166 G HN 0.399 nan 8.290 nan 0.000 0.452 167 E N 2.113 122.369 120.200 0.095 0.000 2.373 167 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 167 E C -1.628 175.043 176.600 0.118 0.000 1.073 167 E CA -1.009 55.428 56.400 0.062 0.000 0.894 167 E CB 0.825 30.529 29.700 0.007 0.000 1.008 167 E HN 0.433 nan 8.360 nan 0.000 0.420 168 P HA 0.138 nan 4.420 nan 0.000 0.277 168 P C -1.080 176.403 177.300 0.305 0.000 1.240 168 P CA -0.355 62.916 63.100 0.286 0.000 0.798 168 P CB 1.146 33.077 31.700 0.385 0.000 0.979 169 V N 3.700 123.848 119.914 0.390 0.000 2.555 169 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 169 V C 0.696 177.049 176.094 0.432 0.000 1.038 169 V CA -1.033 61.451 62.300 0.307 0.000 0.887 169 V CB 1.612 33.528 31.823 0.154 0.000 0.991 169 V HN 0.737 nan 8.190 nan 0.000 0.434 170 R N 0.000 120.852 120.500 0.587 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.398 56.100 0.497 0.000 0.921 170 R CB 0.000 30.458 30.300 0.264 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535