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 1icu_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 I N 0.376 120.937 120.570 -0.015 0.000 2.756 3 I HA -0.088 4.082 4.170 0.000 0.000 0.262 3 I C 1.055 177.162 176.117 -0.015 0.000 1.225 3 I CA 0.651 61.940 61.300 -0.018 0.000 1.472 3 I CB 0.024 38.013 38.000 -0.018 0.000 1.094 3 I HN 0.113 nan 8.210 nan 0.000 0.454 4 I N 0.415 120.979 120.570 -0.011 0.000 2.353 4 I HA -0.170 4.000 4.170 0.000 0.000 0.248 4 I C 2.626 178.737 176.117 -0.009 0.000 1.119 4 I CA 1.003 62.298 61.300 -0.009 0.000 1.417 4 I CB -0.658 37.339 38.000 -0.006 0.000 1.078 4 I HN 0.026 nan 8.210 nan 0.000 0.421 5 S N 0.007 115.701 115.700 -0.010 0.000 2.382 5 S HA -0.121 4.350 4.470 0.000 0.000 0.228 5 S C 2.219 176.812 174.600 -0.011 0.000 1.027 5 S CA 1.227 59.421 58.200 -0.010 0.000 0.991 5 S CB -0.347 62.847 63.200 -0.009 0.000 0.823 5 S HN 0.253 nan 8.310 nan 0.000 0.469 6 V N 2.088 121.993 119.914 -0.016 0.000 2.295 6 V HA -0.215 3.905 4.120 0.000 0.000 0.246 6 V C 2.678 178.760 176.094 -0.019 0.000 1.049 6 V CA 1.778 64.066 62.300 -0.021 0.000 1.024 6 V CB -1.267 30.538 31.823 -0.030 0.000 0.648 6 V HN 0.545 nan 8.190 nan 0.000 0.447 7 A N -0.366 122.444 122.820 -0.018 0.000 1.933 7 A HA -0.134 4.186 4.320 0.000 0.000 0.218 7 A C 2.169 179.748 177.584 -0.008 0.000 1.175 7 A CA 1.753 53.782 52.037 -0.014 0.000 0.628 7 A CB -0.521 18.473 19.000 -0.011 0.000 0.814 7 A HN 0.533 nan 8.150 nan 0.000 0.444 8 L N -1.707 119.512 121.223 -0.006 0.000 2.395 8 L HA -0.028 4.312 4.340 0.000 0.000 0.218 8 L C 2.149 179.017 176.870 -0.004 0.000 1.130 8 L CA 1.067 55.904 54.840 -0.004 0.000 0.826 8 L CB -0.103 41.953 42.059 -0.005 0.000 0.941 8 L HN 0.296 nan 8.230 nan 0.000 0.451 9 K N -0.161 120.236 120.400 -0.004 0.000 2.348 9 K HA 0.078 4.398 4.320 0.000 0.000 0.194 9 K C 0.632 177.244 176.600 0.021 0.000 1.052 9 K CA -0.261 56.025 56.287 -0.002 0.000 1.004 9 K CB 0.358 32.855 32.500 -0.006 0.000 0.873 9 K HN 0.245 nan 8.250 nan 0.000 0.523 10 R N 1.882 122.393 120.500 0.018 0.000 2.774 10 R HA 0.092 4.432 4.340 0.000 0.000 0.269 10 R C -0.051 176.295 176.300 0.078 0.000 1.068 10 R CA -0.094 56.021 56.100 0.026 0.000 1.180 10 R CB 0.127 30.407 30.300 -0.034 0.000 1.077 10 R HN 0.089 nan 8.270 nan 0.000 0.513 11 H N -1.820 117.189 119.070 -0.103 0.000 3.014 11 H HA 0.265 4.821 4.556 0.000 0.000 0.337 11 H C -1.552 173.707 175.328 -0.115 0.000 1.320 11 H CA -1.053 54.930 56.048 -0.108 0.000 1.128 11 H CB 1.211 30.886 29.762 -0.144 0.000 1.862 11 H HN 0.567 nan 8.280 nan 0.000 0.536 12 S N 1.500 117.095 115.700 -0.175 0.000 2.422 12 S HA 0.171 4.641 4.470 0.000 0.000 0.283 12 S C -0.079 174.334 174.600 -0.312 0.000 1.163 12 S CA -0.239 57.833 58.200 -0.213 0.000 1.054 12 S CB 0.024 63.191 63.200 -0.055 0.000 0.967 12 S HN 0.519 nan 8.310 nan 0.000 0.499 13 T N 4.828 119.079 114.554 -0.504 0.000 2.870 13 T HA 0.112 4.462 4.350 0.000 0.000 0.300 13 T C 1.197 175.684 174.700 -0.355 0.000 0.989 13 T CA -0.271 61.513 62.100 -0.526 0.000 1.139 13 T CB 0.449 68.811 68.868 -0.844 0.000 0.920 13 T HN 0.405 nan 8.240 nan 0.000 0.537 14 K N 1.129 121.322 120.400 -0.345 0.000 2.354 14 K HA 0.388 4.708 4.320 0.000 0.000 0.194 14 K C 0.400 176.915 176.600 -0.143 0.000 1.038 14 K CA 0.089 56.222 56.287 -0.257 0.000 1.052 14 K CB 0.863 33.021 32.500 -0.570 0.000 0.861 14 K HN 0.619 nan 8.250 nan 0.000 0.535 15 A N 0.969 123.650 122.820 -0.231 0.000 2.465 15 A HA 0.652 4.972 4.320 0.000 0.000 0.292 15 A C -1.377 176.093 177.584 -0.190 0.000 1.041 15 A CA -0.681 51.309 52.037 -0.078 0.000 0.718 15 A CB 0.623 19.629 19.000 0.009 0.000 1.266 15 A HN 0.017 nan 8.150 nan 0.000 0.403 16 F N 1.133 121.117 119.950 0.057 0.000 2.458 16 F HA 0.442 4.969 4.527 0.000 0.000 0.330 16 F C 0.492 176.320 175.800 0.047 0.000 1.082 16 F CA -0.304 57.732 58.000 0.059 0.000 0.995 16 F CB 1.624 40.648 39.000 0.040 0.000 1.170 16 F HN 0.562 nan 8.300 nan 0.000 0.478 17 D N 1.889 122.425 120.400 0.226 0.000 2.380 17 D HA 0.283 4.923 4.640 0.000 0.000 0.230 17 D C 0.787 177.174 176.300 0.145 0.000 1.154 17 D CA -0.002 54.075 54.000 0.129 0.000 0.859 17 D CB 1.584 42.419 40.800 0.059 0.000 1.045 17 D HN 0.649 nan 8.370 nan 0.000 0.495 18 A N 3.043 125.931 122.820 0.112 0.000 2.076 18 A HA -0.168 4.152 4.320 0.000 0.000 0.220 18 A C 1.967 179.587 177.584 0.059 0.000 1.160 18 A CA 1.726 53.811 52.037 0.079 0.000 0.653 18 A CB -0.310 18.723 19.000 0.054 0.000 0.801 18 A HN 0.582 nan 8.150 nan 0.000 0.455 19 S N -1.129 114.601 115.700 0.050 0.000 2.562 19 S HA 0.097 4.567 4.470 0.000 0.000 0.221 19 S C 0.518 175.138 174.600 0.033 0.000 0.975 19 S CA 0.016 58.235 58.200 0.031 0.000 0.918 19 S CB 0.048 63.257 63.200 0.015 0.000 0.772 19 S HN 0.275 nan 8.310 nan 0.000 0.531 20 K N 2.825 123.262 120.400 0.062 0.000 2.266 20 K HA 0.392 4.712 4.320 0.000 0.000 0.274 20 K C -0.409 176.289 176.600 0.162 0.000 1.090 20 K CA -0.090 56.237 56.287 0.067 0.000 0.925 20 K CB 0.851 33.381 32.500 0.049 0.000 1.225 20 K HN 0.209 nan 8.250 nan 0.000 0.458 21 K N 2.088 122.556 120.400 0.114 0.000 2.098 21 K HA 0.340 4.660 4.320 0.000 0.000 0.258 21 K C 0.352 177.043 176.600 0.152 0.000 0.973 21 K CA -1.196 55.173 56.287 0.138 0.000 0.898 21 K CB 1.200 33.756 32.500 0.093 0.000 1.057 21 K HN 0.194 nan 8.250 nan 0.000 0.447 22 L N 1.411 122.713 121.223 0.132 0.000 2.439 22 L HA 0.063 4.403 4.340 0.000 0.000 0.269 22 L C 1.226 178.117 176.870 0.035 0.000 1.179 22 L CA 0.483 55.346 54.840 0.038 0.000 0.828 22 L CB 0.267 42.218 42.059 -0.179 0.000 1.106 22 L HN 0.775 nan 8.230 nan 0.000 0.467 23 T N -0.054 114.509 114.554 0.015 0.000 2.788 23 T HA 0.261 4.611 4.350 0.000 0.000 0.287 23 T C -1.804 172.891 174.700 -0.007 0.000 1.007 23 T CA -1.344 60.761 62.100 0.009 0.000 1.005 23 T CB 0.586 69.455 68.868 0.002 0.000 1.012 23 T HN 0.441 nan 8.240 nan 0.000 0.530 24 P HA -0.064 nan 4.420 nan 0.000 0.215 24 P C 1.517 178.805 177.300 -0.020 0.000 1.153 24 P CA 0.929 64.028 63.100 -0.002 0.000 0.853 24 P CB 0.079 31.780 31.700 0.002 0.000 0.788 25 E N -0.263 119.923 120.200 -0.024 0.000 2.106 25 E HA -0.189 4.161 4.350 0.000 0.000 0.192 25 E C 2.074 178.643 176.600 -0.053 0.000 0.984 25 E CA 1.417 57.797 56.400 -0.033 0.000 0.806 25 E CB -0.652 29.031 29.700 -0.028 0.000 0.750 25 E HN 0.259 nan 8.360 nan 0.000 0.458 26 Q N -0.533 119.229 119.800 -0.064 0.000 2.124 26 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 26 Q C 2.161 178.072 176.000 -0.148 0.000 0.977 26 Q CA 1.345 57.088 55.803 -0.100 0.000 0.850 26 Q CB -0.198 28.481 28.738 -0.099 0.000 0.901 26 Q HN 0.354 nan 8.270 nan 0.000 0.429 27 A N 0.838 123.561 122.820 -0.161 0.000 1.933 27 A HA -0.228 4.092 4.320 0.000 0.000 0.218 27 A C 1.909 179.431 177.584 -0.104 0.000 1.175 27 A CA 1.647 53.561 52.037 -0.204 0.000 0.628 27 A CB -0.292 18.651 19.000 -0.094 0.000 0.814 27 A HN 0.211 nan 8.150 nan 0.000 0.444 28 E N -0.137 120.023 120.200 -0.066 0.000 2.112 28 E HA -0.101 4.249 4.350 0.000 0.000 0.190 28 E C 2.179 178.750 176.600 -0.048 0.000 0.979 28 E CA 1.233 57.607 56.400 -0.043 0.000 0.814 28 E CB -0.271 29.412 29.700 -0.028 0.000 0.762 28 E HN 0.708 nan 8.360 nan 0.000 0.460 29 Q N -0.060 119.703 119.800 -0.062 0.000 2.084 29 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 29 Q C 2.388 178.353 176.000 -0.058 0.000 0.978 29 Q CA 1.817 57.582 55.803 -0.063 0.000 0.844 29 Q CB -0.388 28.303 28.738 -0.078 0.000 0.898 29 Q HN 0.545 nan 8.270 nan 0.000 0.426 30 I N -1.823 118.706 120.570 -0.069 0.000 2.493 30 I HA -0.179 3.991 4.170 0.000 0.000 0.254 30 I C 1.680 177.808 176.117 0.019 0.000 1.160 30 I CA 1.226 62.531 61.300 0.008 0.000 1.445 30 I CB -0.210 37.806 38.000 0.027 0.000 1.086 30 I HN -0.026 nan 8.210 nan 0.000 0.433 31 K N 1.072 121.434 120.400 -0.063 0.000 2.155 31 K HA -0.031 4.289 4.320 0.000 0.000 0.203 31 K C 2.088 178.638 176.600 -0.084 0.000 1.052 31 K CA 1.730 57.941 56.287 -0.127 0.000 0.948 31 K CB -0.238 32.205 32.500 -0.094 0.000 0.728 31 K HN 0.347 nan 8.250 nan 0.000 0.448 32 T N 1.943 116.495 114.554 -0.003 0.000 2.746 32 T HA -0.104 4.246 4.350 0.000 0.000 0.267 32 T C 1.694 176.465 174.700 0.120 0.000 1.039 32 T CA 0.792 62.952 62.100 0.100 0.000 1.142 32 T CB -0.110 68.790 68.868 0.054 0.000 0.866 32 T HN -0.013 nan 8.240 nan 0.000 0.444 33 L N 0.756 122.006 121.223 0.045 0.000 2.012 33 L HA -0.026 4.314 4.340 0.000 0.000 0.210 33 L C 2.203 179.066 176.870 -0.011 0.000 1.073 33 L CA 1.417 56.297 54.840 0.068 0.000 0.748 33 L CB -1.165 40.962 42.059 0.113 0.000 0.891 33 L HN 0.193 nan 8.230 nan 0.000 0.431 34 L N -0.819 120.270 121.223 -0.223 0.000 2.012 34 L HA -0.257 4.083 4.340 0.000 0.000 0.210 34 L C 2.639 179.169 176.870 -0.566 0.000 1.073 34 L CA 1.750 56.129 54.840 -0.768 0.000 0.748 34 L CB -1.171 40.061 42.059 -1.379 0.000 0.891 34 L HN 0.473 nan 8.230 nan 0.000 0.431 35 Q N -1.510 118.136 119.800 -0.256 0.000 2.050 35 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 35 Q C 1.701 177.664 176.000 -0.061 0.000 0.980 35 Q CA 1.730 57.489 55.803 -0.073 0.000 0.840 35 Q CB -0.176 28.514 28.738 -0.080 0.000 0.898 35 Q HN 0.527 nan 8.270 nan 0.000 0.424 36 Y N 0.541 120.869 120.300 0.047 0.000 2.477 36 Y HA 0.155 4.705 4.550 0.000 0.000 0.303 36 Y C 0.805 176.775 175.900 0.116 0.000 1.202 36 Y CA -0.039 58.114 58.100 0.089 0.000 1.282 36 Y CB 0.344 38.830 38.460 0.043 0.000 1.071 36 Y HN 0.002 nan 8.280 nan 0.000 0.510 37 S N 2.185 118.002 115.700 0.194 0.000 2.579 37 S HA 0.152 4.623 4.470 0.000 0.000 0.275 37 S C -2.021 172.790 174.600 0.351 0.000 1.345 37 S CA -1.353 56.967 58.200 0.200 0.000 1.031 37 S CB 0.416 63.644 63.200 0.046 0.000 0.892 37 S HN 0.097 nan 8.310 nan 0.000 0.529 38 P HA 0.418 nan 4.420 nan 0.000 0.279 38 P C -1.263 176.216 177.300 0.299 0.000 1.276 38 P CA -0.498 62.750 63.100 0.246 0.000 0.801 38 P CB 1.082 32.877 31.700 0.159 0.000 1.127 39 S N -2.162 113.630 115.700 0.153 0.000 2.578 39 S HA 0.272 4.742 4.470 0.000 0.000 0.272 39 S C -0.624 173.965 174.600 -0.018 0.000 1.145 39 S CA -0.854 57.371 58.200 0.042 0.000 0.835 39 S CB 0.574 63.670 63.200 -0.173 0.000 1.104 39 S HN 0.445 nan 8.310 nan 0.000 0.458 40 S N 2.004 117.669 115.700 -0.059 0.000 2.546 40 S HA 0.361 4.831 4.470 0.000 0.000 0.290 40 S C 1.321 175.962 174.600 0.068 0.000 1.262 40 S CA 1.226 59.450 58.200 0.039 0.000 1.083 40 S CB -1.155 62.148 63.200 0.173 0.000 0.859 40 S HN 2.493 nan 8.310 nan 0.000 0.495 41 T N 1.877 116.490 114.554 0.098 0.000 5.221 41 T HA -0.314 4.036 4.350 0.000 0.000 0.299 41 T C 0.332 175.081 174.700 0.082 0.000 1.489 41 T CA 1.577 63.755 62.100 0.130 0.000 2.593 41 T CB -2.816 66.205 68.868 0.255 0.000 1.859 41 T HN 1.427 nan 8.240 nan 0.000 0.982 42 N N -0.170 118.545 118.700 0.025 0.000 2.735 42 N HA -0.243 4.498 4.740 0.000 0.000 0.248 42 N C 1.046 176.518 175.510 -0.063 0.000 1.083 42 N CA 2.028 55.070 53.050 -0.014 0.000 0.703 42 N CB -1.442 37.056 38.487 0.018 0.000 1.005 42 N HN 1.266 nan 8.380 nan 0.000 0.550 43 S N -0.819 114.822 115.700 -0.099 0.000 2.423 43 S HA -0.170 4.300 4.470 0.000 0.000 0.231 43 S C 0.700 175.199 174.600 -0.168 0.000 1.014 43 S CA 1.086 59.238 58.200 -0.080 0.000 0.965 43 S CB -0.282 62.829 63.200 -0.148 0.000 0.785 43 S HN 0.544 nan 8.310 nan 0.000 0.495 44 Q N 1.543 120.987 119.800 -0.593 0.000 2.417 44 Q HA -0.115 4.225 4.340 0.000 0.000 0.350 44 Q C -2.215 173.198 176.000 -0.978 0.000 1.364 44 Q CA 0.477 55.482 55.803 -1.329 0.000 1.024 44 Q CB -1.588 26.779 28.738 -0.618 0.000 1.235 44 Q HN 0.593 nan 8.270 nan 0.000 0.388 45 P HA 0.017 nan 4.420 nan 0.000 0.225 45 P C -0.951 176.151 177.300 -0.329 0.000 1.768 45 P CA 0.328 63.081 63.100 -0.578 0.000 0.943 45 P CB -0.694 30.712 31.700 -0.490 0.000 1.936 46 W N -0.395 120.808 121.300 -0.162 0.000 3.047 46 W HA 0.701 5.361 4.660 0.000 0.000 0.341 46 W C -1.711 174.543 176.519 -0.442 0.000 1.225 46 W CA -1.439 55.741 57.345 -0.276 0.000 1.150 46 W CB 0.197 29.424 29.460 -0.388 0.000 1.470 46 W HN -0.010 nan 8.180 nan 0.000 0.578 47 H N -0.181 118.554 119.070 -0.558 0.000 2.930 47 H HA 0.682 5.238 4.556 0.000 0.000 0.371 47 H C -1.931 172.782 175.328 -1.025 0.000 1.169 47 H CA -1.253 54.289 56.048 -0.842 0.000 1.157 47 H CB 1.546 30.618 29.762 -1.149 0.000 1.789 47 H HN 0.290 nan 8.280 nan 0.000 0.547 48 F N 4.015 123.455 119.950 -0.849 0.000 2.529 48 F HA 0.425 4.952 4.527 0.000 0.000 0.320 48 F C -0.731 174.695 175.800 -0.624 0.000 1.118 48 F CA -0.951 56.613 58.000 -0.727 0.000 0.915 48 F CB 1.338 39.870 39.000 -0.779 0.000 1.161 48 F HN 0.276 nan 8.300 nan 0.000 0.445 49 I N 4.228 124.594 120.570 -0.340 0.000 2.330 49 I HA 0.326 4.496 4.170 0.000 0.000 0.289 49 I C -0.475 175.447 176.117 -0.324 0.000 1.001 49 I CA -0.804 60.289 61.300 -0.344 0.000 1.193 49 I CB 1.351 39.049 38.000 -0.504 0.000 1.345 49 I HN 0.236 nan 8.210 nan 0.000 0.461 50 V N 6.336 126.101 119.914 -0.248 0.000 2.294 50 V HA 0.507 4.627 4.120 0.000 0.000 0.272 50 V C 0.599 176.596 176.094 -0.163 0.000 1.027 50 V CA -0.707 61.475 62.300 -0.196 0.000 0.823 50 V CB 1.232 32.971 31.823 -0.138 0.000 1.030 50 V HN 0.823 nan 8.190 nan 0.000 0.457 51 A N 3.737 126.451 122.820 -0.176 0.000 2.269 51 A HA 0.636 4.956 4.320 0.000 0.000 0.302 51 A C 0.906 178.353 177.584 -0.227 0.000 1.266 51 A CA 0.193 52.137 52.037 -0.155 0.000 0.894 51 A CB 0.718 19.648 19.000 -0.116 0.000 1.147 51 A HN 1.001 nan 8.150 nan 0.000 0.537 52 S N 0.843 116.381 115.700 -0.270 0.000 2.649 52 S HA 0.121 4.592 4.470 0.000 0.000 0.246 52 S C 0.796 175.244 174.600 -0.253 0.000 1.057 52 S CA 0.564 58.498 58.200 -0.444 0.000 1.051 52 S CB -0.476 62.309 63.200 -0.692 0.000 1.018 52 S HN 1.055 nan 8.310 nan 0.000 0.569 53 T N 0.047 114.511 114.554 -0.150 0.000 2.918 53 T HA 0.488 4.838 4.350 0.000 0.000 0.283 53 T C 0.786 175.444 174.700 -0.070 0.000 1.001 53 T CA -0.538 61.507 62.100 -0.091 0.000 1.041 53 T CB 1.119 69.953 68.868 -0.056 0.000 1.028 53 T HN -0.116 nan 8.240 nan 0.000 0.511 54 E N 0.752 120.922 120.200 -0.050 0.000 2.058 54 E HA -0.178 4.172 4.350 0.000 0.000 0.194 54 E C 1.882 178.466 176.600 -0.026 0.000 0.997 54 E CA 1.654 58.032 56.400 -0.036 0.000 0.801 54 E CB -0.303 29.381 29.700 -0.025 0.000 0.746 54 E HN 0.968 nan 8.360 nan 0.000 0.450 55 E N -0.006 120.182 120.200 -0.021 0.000 2.077 55 E HA -0.127 4.223 4.350 0.000 0.000 0.193 55 E C 2.110 178.711 176.600 0.000 0.000 0.989 55 E CA 1.203 57.595 56.400 -0.013 0.000 0.800 55 E CB -0.294 29.397 29.700 -0.014 0.000 0.746 55 E HN 0.246 nan 8.360 nan 0.000 0.452 56 G N 0.838 109.642 108.800 0.007 0.000 2.421 56 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 56 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 56 G C 1.554 176.487 174.900 0.055 0.000 1.171 56 G CA 0.996 46.127 45.100 0.053 0.000 0.775 56 G HN 0.175 nan 8.290 nan 0.000 0.543 57 K N 0.451 120.845 120.400 -0.010 0.000 2.097 57 K HA 0.129 4.449 4.320 0.000 0.000 0.206 57 K C 2.878 179.476 176.600 -0.003 0.000 1.049 57 K CA 0.971 57.242 56.287 -0.027 0.000 0.933 57 K CB -0.196 32.264 32.500 -0.067 0.000 0.717 57 K HN 0.264 nan 8.250 nan 0.000 0.442 58 A N 1.235 124.055 122.820 -0.001 0.000 1.933 58 A HA -0.173 4.147 4.320 0.000 0.000 0.218 58 A C 1.973 179.564 177.584 0.011 0.000 1.175 58 A CA 1.345 53.383 52.037 0.001 0.000 0.628 58 A CB -0.346 18.650 19.000 -0.006 0.000 0.814 58 A HN 0.196 nan 8.150 nan 0.000 0.444 59 R N -0.691 119.820 120.500 0.019 0.000 2.081 59 R HA -0.081 4.259 4.340 0.000 0.000 0.235 59 R C 1.988 178.343 176.300 0.091 0.000 1.131 59 R CA 1.481 57.575 56.100 -0.009 0.000 0.960 59 R CB -0.530 29.715 30.300 -0.093 0.000 0.856 59 R HN 0.399 nan 8.270 nan 0.000 0.436 60 V N 0.955 120.977 119.914 0.180 0.000 2.427 60 V HA -0.179 3.941 4.120 0.000 0.000 0.248 60 V C 2.374 178.504 176.094 0.060 0.000 1.051 60 V CA 1.795 64.194 62.300 0.164 0.000 1.048 60 V CB -0.642 31.205 31.823 0.040 0.000 0.666 60 V HN 0.387 nan 8.190 nan 0.000 0.456 61 A N -0.205 122.632 122.820 0.029 0.000 2.076 61 A HA -0.236 4.084 4.320 0.000 0.000 0.220 61 A C 2.217 179.829 177.584 0.048 0.000 1.160 61 A CA 1.688 53.736 52.037 0.018 0.000 0.653 61 A CB -0.476 18.530 19.000 0.009 0.000 0.801 61 A HN 0.577 nan 8.150 nan 0.000 0.455 62 K N 0.470 120.903 120.400 0.054 0.000 2.152 62 K HA -0.143 4.177 4.320 0.000 0.000 0.206 62 K C 2.143 178.804 176.600 0.102 0.000 1.048 62 K CA 1.554 57.878 56.287 0.061 0.000 0.933 62 K CB -0.221 32.300 32.500 0.036 0.000 0.721 62 K HN 0.689 nan 8.250 nan 0.000 0.447 63 S N 0.108 115.889 115.700 0.134 0.000 2.515 63 S HA 0.016 4.486 4.470 0.000 0.000 0.231 63 S C 1.893 176.638 174.600 0.241 0.000 0.987 63 S CA 0.681 59.009 58.200 0.212 0.000 0.936 63 S CB 0.145 63.533 63.200 0.313 0.000 0.766 63 S HN 0.282 nan 8.310 nan 0.000 0.528 64 A N 1.077 124.000 122.820 0.172 0.000 2.115 64 A HA 0.747 5.067 4.320 0.000 0.000 0.211 64 A C 1.257 178.954 177.584 0.189 0.000 1.169 64 A CA 0.284 52.434 52.037 0.187 0.000 0.787 64 A CB -0.748 18.294 19.000 0.070 0.000 0.858 64 A HN 0.797 nan 8.150 nan 0.000 0.474 65 A N -0.207 122.694 122.820 0.134 0.000 2.567 65 A HA 0.463 4.783 4.320 0.000 0.000 0.240 65 A C 1.356 179.004 177.584 0.106 0.000 1.053 65 A CA 1.012 53.111 52.037 0.104 0.000 0.755 65 A CB -0.750 18.295 19.000 0.076 0.000 0.978 65 A HN 2.162 nan 8.150 nan 0.000 0.507 66 G N 1.551 110.399 108.800 0.081 0.000 2.785 66 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 66 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 66 G C 0.790 175.703 174.900 0.021 0.000 1.251 66 G CA 0.322 45.448 45.100 0.043 0.000 1.129 66 G HN 0.807 nan 8.290 nan 0.000 0.573 67 N N -0.141 118.506 118.700 -0.089 0.000 2.461 67 N HA 0.117 4.858 4.740 0.000 0.000 0.188 67 N C 0.532 175.973 175.510 -0.115 0.000 1.134 67 N CA 0.461 53.410 53.050 -0.167 0.000 0.878 67 N CB 0.084 38.368 38.487 -0.337 0.000 0.972 67 N HN 0.413 nan 8.380 nan 0.000 0.456 68 Y N -0.912 119.495 120.300 0.178 0.000 2.660 68 Y HA 0.213 4.763 4.550 0.000 0.000 0.254 68 Y C 1.451 177.340 175.900 -0.017 0.000 1.176 68 Y CA -0.404 57.762 58.100 0.111 0.000 1.195 68 Y CB 0.096 38.566 38.460 0.018 0.000 1.190 68 Y HN -0.149 nan 8.280 nan 0.000 0.535 69 V N 0.490 120.544 119.914 0.233 0.000 2.660 69 V HA -0.341 3.779 4.120 0.000 0.000 0.257 69 V C 2.102 178.300 176.094 0.173 0.000 1.088 69 V CA 2.103 64.504 62.300 0.167 0.000 1.106 69 V CB -1.029 30.888 31.823 0.158 0.000 0.686 69 V HN 0.599 nan 8.190 nan 0.000 0.481 70 F N 0.101 120.142 119.950 0.152 0.000 2.699 70 F HA 0.110 4.637 4.527 0.000 0.000 0.298 70 F C 1.633 177.527 175.800 0.156 0.000 1.154 70 F CA 0.739 58.827 58.000 0.147 0.000 1.457 70 F CB -0.679 38.411 39.000 0.149 0.000 1.106 70 F HN 0.130 nan 8.300 nan 0.000 0.585 71 N N 0.502 118.942 118.700 -0.434 0.000 2.332 71 N HA -0.041 4.699 4.740 0.000 0.000 0.190 71 N C 1.734 177.182 175.510 -0.103 0.000 1.117 71 N CA 0.634 53.489 53.050 -0.325 0.000 0.883 71 N CB -0.124 38.075 38.487 -0.480 0.000 1.089 71 N HN 0.550 nan 8.380 nan 0.000 0.480 72 E N 1.735 121.908 120.200 -0.045 0.000 2.097 72 E HA -0.149 4.201 4.350 0.000 0.000 0.196 72 E C 1.595 178.208 176.600 0.022 0.000 1.000 72 E CA 1.180 57.584 56.400 0.007 0.000 0.804 72 E CB 0.172 29.898 29.700 0.043 0.000 0.740 72 E HN 0.222 nan 8.360 nan 0.000 0.454 73 R N 0.151 120.683 120.500 0.053 0.000 2.120 73 R HA -0.098 4.242 4.340 0.000 0.000 0.234 73 R C 2.417 178.769 176.300 0.086 0.000 1.123 73 R CA 1.466 57.611 56.100 0.074 0.000 0.975 73 R CB -0.087 30.275 30.300 0.104 0.000 0.866 73 R HN 0.120 nan 8.270 nan 0.000 0.446 74 K N 0.326 120.785 120.400 0.099 0.000 2.057 74 K HA -0.090 4.230 4.320 0.000 0.000 0.207 74 K C 2.057 178.631 176.600 -0.043 0.000 1.049 74 K CA 1.511 57.889 56.287 0.151 0.000 0.931 74 K CB -0.053 32.554 32.500 0.179 0.000 0.714 74 K HN 0.149 nan 8.250 nan 0.000 0.440 75 M N 0.431 119.994 119.600 -0.063 0.000 2.296 75 M HA -0.095 4.385 4.480 0.000 0.000 0.265 75 M C 1.880 178.120 176.300 -0.099 0.000 1.064 75 M CA 1.321 56.552 55.300 -0.114 0.000 1.109 75 M CB -0.121 32.425 32.600 -0.091 0.000 1.396 75 M HN 0.110 nan 8.290 nan 0.000 0.430 76 L N -0.619 120.575 121.223 -0.049 0.000 2.249 76 L HA -0.082 4.258 4.340 0.000 0.000 0.207 76 L C 1.526 178.376 176.870 -0.033 0.000 1.090 76 L CA 0.526 55.347 54.840 -0.032 0.000 0.802 76 L CB -0.421 41.639 42.059 0.001 0.000 0.947 76 L HN 0.204 nan 8.230 nan 0.000 0.453 77 D N 0.606 120.998 120.400 -0.013 0.000 2.271 77 D HA 0.085 4.725 4.640 0.000 0.000 0.206 77 D C 1.056 177.336 176.300 -0.033 0.000 0.967 77 D CA 0.377 54.394 54.000 0.028 0.000 0.867 77 D CB 0.113 40.996 40.800 0.139 0.000 0.960 77 D HN 0.173 nan 8.370 nan 0.000 0.509 78 A N 0.514 123.167 122.820 -0.279 0.000 2.386 78 A HA 0.217 4.537 4.320 0.000 0.000 0.248 78 A C 1.659 179.116 177.584 -0.212 0.000 1.082 78 A CA 0.179 51.906 52.037 -0.516 0.000 0.789 78 A CB 0.768 19.065 19.000 -1.171 0.000 1.025 78 A HN 0.047 nan 8.150 nan 0.000 0.490 79 S N 0.356 116.003 115.700 -0.088 0.000 2.356 79 S HA -0.097 4.373 4.470 0.000 0.000 0.223 79 S C 0.628 175.250 174.600 0.037 0.000 1.032 79 S CA 1.630 59.861 58.200 0.053 0.000 1.005 79 S CB -0.409 62.907 63.200 0.193 0.000 0.867 79 S HN 0.812 nan 8.310 nan 0.000 0.449 80 H N -1.427 117.554 119.070 -0.147 0.000 2.768 80 H HA 0.684 5.240 4.556 0.000 0.000 0.371 80 H C -1.290 173.932 175.328 -0.176 0.000 1.151 80 H CA -0.521 55.447 56.048 -0.133 0.000 1.165 80 H CB 1.974 31.679 29.762 -0.095 0.000 1.722 80 H HN 0.038 nan 8.280 nan 0.000 0.543 81 V N 3.192 123.056 119.914 -0.082 0.000 2.525 81 V HA 0.298 4.418 4.120 0.000 0.000 0.299 81 V C -0.662 175.334 176.094 -0.163 0.000 1.034 81 V CA -0.776 61.442 62.300 -0.137 0.000 0.863 81 V CB 1.824 33.544 31.823 -0.171 0.000 0.999 81 V HN 0.500 nan 8.190 nan 0.000 0.423 82 V N 5.591 125.401 119.914 -0.175 0.000 2.394 82 V HA 0.461 4.582 4.120 0.000 0.000 0.282 82 V C -0.086 175.825 176.094 -0.305 0.000 1.031 82 V CA -0.593 61.512 62.300 -0.325 0.000 0.881 82 V CB 1.878 33.372 31.823 -0.548 0.000 0.982 82 V HN 0.602 nan 8.190 nan 0.000 0.451 83 V N 5.589 125.283 119.914 -0.367 0.000 2.347 83 V HA 0.422 4.542 4.120 0.000 0.000 0.280 83 V C -0.398 175.530 176.094 -0.277 0.000 1.021 83 V CA -0.414 61.716 62.300 -0.283 0.000 0.847 83 V CB 0.963 32.589 31.823 -0.328 0.000 0.990 83 V HN 0.651 nan 8.190 nan 0.000 0.444 84 F N 3.639 123.475 119.950 -0.189 0.000 2.421 84 F HA 0.447 4.974 4.527 0.000 0.000 0.358 84 F C 0.614 176.349 175.800 -0.107 0.000 1.115 84 F CA -0.108 57.819 58.000 -0.121 0.000 1.160 84 F CB 0.765 39.667 39.000 -0.162 0.000 1.123 84 F HN 0.410 nan 8.300 nan 0.000 0.508 85 C N 2.747 122.033 119.300 -0.022 0.000 2.561 85 C HA 0.898 5.358 4.460 0.000 0.000 0.319 85 C C 0.169 175.219 174.990 0.100 0.000 1.198 85 C CA -0.963 58.076 59.018 0.034 0.000 1.665 85 C CB 0.876 28.595 27.740 -0.034 0.000 2.258 85 C HN 0.907 nan 8.230 nan 0.000 0.493 86 A N 2.085 125.001 122.820 0.160 0.000 2.340 86 A HA 0.681 5.001 4.320 0.000 0.000 0.331 86 A C -0.427 177.210 177.584 0.089 0.000 1.140 86 A CA -0.568 51.547 52.037 0.130 0.000 0.801 86 A CB 0.549 19.604 19.000 0.091 0.000 1.234 86 A HN 0.891 nan 8.150 nan 0.000 0.469 87 K N 0.384 120.720 120.400 -0.107 0.000 2.414 87 K HA 0.165 4.485 4.320 0.000 0.000 0.272 87 K C 1.200 177.637 176.600 -0.272 0.000 0.993 87 K CA 0.765 56.784 56.287 -0.447 0.000 0.964 87 K CB 0.506 32.622 32.500 -0.640 0.000 0.925 87 K HN 0.840 nan 8.250 nan 0.000 0.487 88 T N -1.607 112.767 114.554 -0.299 0.000 3.067 88 T HA 0.225 4.575 4.350 0.000 0.000 0.257 88 T C 0.364 174.986 174.700 -0.131 0.000 1.105 88 T CA -0.001 62.005 62.100 -0.157 0.000 1.104 88 T CB 0.275 69.065 68.868 -0.130 0.000 0.925 88 T HN 0.539 nan 8.240 nan 0.000 0.498 89 A N 0.864 123.574 122.820 -0.184 0.000 2.555 89 A HA 0.686 5.006 4.320 0.000 0.000 0.297 89 A C -0.999 176.498 177.584 -0.145 0.000 1.060 89 A CA -0.964 51.002 52.037 -0.119 0.000 0.710 89 A CB 1.216 20.163 19.000 -0.089 0.000 1.282 89 A HN 0.247 nan 8.150 nan 0.000 0.399 90 M N 3.682 123.246 119.600 -0.059 0.000 2.105 90 M HA 0.352 4.832 4.480 0.000 0.000 0.350 90 M C -0.474 175.840 176.300 0.023 0.000 1.308 90 M CA -0.697 54.590 55.300 -0.021 0.000 1.108 90 M CB -0.110 32.557 32.600 0.113 0.000 1.622 90 M HN 0.706 nan 8.290 nan 0.000 0.468 91 D N 2.188 122.613 120.400 0.041 0.000 2.272 91 D HA 0.240 4.880 4.640 0.000 0.000 0.247 91 D C -0.425 175.948 176.300 0.121 0.000 0.990 91 D CA -0.460 53.580 54.000 0.065 0.000 0.931 91 D CB 0.960 41.786 40.800 0.044 0.000 1.195 91 D HN 0.480 nan 8.370 nan 0.000 0.477 92 D N 0.369 120.819 120.400 0.084 0.000 2.221 92 D HA -0.117 4.523 4.640 0.000 0.000 0.204 92 D C 1.995 178.348 176.300 0.088 0.000 0.982 92 D CA 0.756 54.804 54.000 0.080 0.000 0.857 92 D CB 0.172 40.999 40.800 0.046 0.000 0.934 92 D HN 0.219 nan 8.370 nan 0.000 0.475 93 V N 0.124 120.096 119.914 0.097 0.000 2.343 93 V HA -0.197 3.923 4.120 0.000 0.000 0.247 93 V C 2.009 178.173 176.094 0.117 0.000 1.051 93 V CA 1.232 63.586 62.300 0.091 0.000 1.036 93 V CB -0.451 31.429 31.823 0.094 0.000 0.654 93 V HN 0.480 nan 8.190 nan 0.000 0.451 94 W N 0.284 121.580 121.300 -0.007 0.000 2.381 94 W HA -0.097 4.563 4.660 0.000 0.000 0.301 94 W C 2.119 178.637 176.519 -0.002 0.000 1.205 94 W CA 1.352 58.690 57.345 -0.011 0.000 1.285 94 W CB -0.214 29.226 29.460 -0.033 0.000 1.133 94 W HN 0.231 nan 8.180 nan 0.000 0.521 95 L N 0.838 122.178 121.223 0.195 0.000 2.083 95 L HA -0.243 4.097 4.340 0.000 0.000 0.209 95 L C 2.719 179.598 176.870 0.016 0.000 1.083 95 L CA 1.309 56.218 54.840 0.115 0.000 0.752 95 L CB -0.896 41.251 42.059 0.146 0.000 0.899 95 L HN -0.165 nan 8.230 nan 0.000 0.433 96 K N 0.466 120.871 120.400 0.007 0.000 2.155 96 K HA -0.156 4.164 4.320 0.000 0.000 0.203 96 K C 2.091 178.650 176.600 -0.068 0.000 1.052 96 K CA 1.050 57.329 56.287 -0.014 0.000 0.948 96 K CB -0.075 32.425 32.500 0.001 0.000 0.728 96 K HN 0.148 nan 8.250 nan 0.000 0.448 97 L N 0.867 121.998 121.223 -0.153 0.000 2.056 97 L HA -0.115 4.225 4.340 0.000 0.000 0.207 97 L C 2.139 178.851 176.870 -0.263 0.000 1.078 97 L CA 1.261 55.951 54.840 -0.250 0.000 0.749 97 L CB -0.453 41.336 42.059 -0.450 0.000 0.901 97 L HN -0.140 nan 8.230 nan 0.000 0.433 98 V N -1.368 118.362 119.914 -0.308 0.000 2.295 98 V HA -0.264 3.857 4.120 0.000 0.000 0.246 98 V C 2.521 178.586 176.094 -0.048 0.000 1.049 98 V CA 1.699 63.874 62.300 -0.209 0.000 1.024 98 V CB -0.630 31.093 31.823 -0.166 0.000 0.648 98 V HN 0.407 nan 8.190 nan 0.000 0.447 99 V N 0.231 120.157 119.914 0.021 0.000 2.358 99 V HA -0.241 3.879 4.120 0.000 0.000 0.246 99 V C 2.230 178.435 176.094 0.185 0.000 1.047 99 V CA 2.484 64.876 62.300 0.154 0.000 1.035 99 V CB -0.497 31.387 31.823 0.103 0.000 0.658 99 V HN 0.580 nan 8.190 nan 0.000 0.452 100 D N -0.823 119.617 120.400 0.068 0.000 2.178 100 D HA -0.158 4.482 4.640 0.000 0.000 0.201 100 D C 2.225 178.548 176.300 0.038 0.000 0.980 100 D CA 0.989 55.024 54.000 0.059 0.000 0.842 100 D CB -0.193 40.609 40.800 0.004 0.000 0.948 100 D HN 0.409 nan 8.370 nan 0.000 0.472 101 Q N 0.577 120.370 119.800 -0.012 0.000 2.079 101 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 101 Q C 1.874 177.843 176.000 -0.052 0.000 0.974 101 Q CA 0.909 56.684 55.803 -0.047 0.000 0.840 101 Q CB -0.011 28.670 28.738 -0.096 0.000 0.898 101 Q HN 0.493 nan 8.270 nan 0.000 0.430 102 E N 0.199 120.369 120.200 -0.050 0.000 2.204 102 E HA -0.170 4.180 4.350 0.000 0.000 0.194 102 E C 1.383 177.783 176.600 -0.334 0.000 0.989 102 E CA 0.919 57.192 56.400 -0.212 0.000 0.824 102 E CB 0.069 29.601 29.700 -0.280 0.000 0.756 102 E HN 0.297 nan 8.360 nan 0.000 0.477 103 D N 0.547 120.927 120.400 -0.034 0.000 2.103 103 D HA -0.062 4.578 4.640 0.000 0.000 0.199 103 D C 1.915 178.222 176.300 0.012 0.000 0.978 103 D CA 1.306 55.371 54.000 0.107 0.000 0.829 103 D CB 0.001 40.994 40.800 0.322 0.000 0.981 103 D HN 0.094 nan 8.370 nan 0.000 0.464 104 A N 0.248 123.071 122.820 0.004 0.000 1.972 104 A HA -0.146 4.174 4.320 0.000 0.000 0.219 104 A C 1.804 179.370 177.584 -0.029 0.000 1.169 104 A CA 1.580 53.613 52.037 -0.006 0.000 0.635 104 A CB -0.436 18.559 19.000 -0.008 0.000 0.810 104 A HN 0.199 nan 8.150 nan 0.000 0.446 105 D N -1.022 119.340 120.400 -0.063 0.000 2.363 105 D HA 0.167 4.807 4.640 0.000 0.000 0.220 105 D C 1.209 177.461 176.300 -0.082 0.000 0.994 105 D CA 1.152 55.112 54.000 -0.066 0.000 0.890 105 D CB -0.046 40.708 40.800 -0.077 0.000 0.906 105 D HN 0.607 nan 8.370 nan 0.000 0.530 106 G N 1.631 110.370 108.800 -0.101 0.000 2.204 106 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 106 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 106 G C 0.876 175.685 174.900 -0.152 0.000 1.062 106 G CA -0.117 44.930 45.100 -0.089 0.000 0.798 106 G HN 0.312 nan 8.290 nan 0.000 0.496 107 R N -1.204 119.090 120.500 -0.344 0.000 2.290 107 R HA 0.300 4.640 4.340 0.000 0.000 0.197 107 R C 0.197 176.267 176.300 -0.383 0.000 0.913 107 R CA 0.289 56.131 56.100 -0.430 0.000 1.040 107 R CB 0.323 30.248 30.300 -0.625 0.000 0.992 107 R HN 0.445 nan 8.270 nan 0.000 0.500 108 F N -0.642 119.314 119.950 0.011 0.000 2.426 108 F HA 0.362 4.889 4.527 0.000 0.000 0.348 108 F C 1.024 176.829 175.800 0.008 0.000 1.124 108 F CA -0.990 57.016 58.000 0.010 0.000 1.008 108 F CB 1.690 40.694 39.000 0.008 0.000 1.139 108 F HN -0.107 nan 8.300 nan 0.000 0.452 109 A N 1.950 124.885 122.820 0.192 0.000 1.970 109 A HA 0.095 4.415 4.320 0.000 0.000 0.216 109 A C 0.967 178.606 177.584 0.091 0.000 1.170 109 A CA 1.341 53.442 52.037 0.107 0.000 0.645 109 A CB -0.274 18.771 19.000 0.075 0.000 0.816 109 A HN 0.689 nan 8.150 nan 0.000 0.447 110 T N -6.150 108.460 114.554 0.093 0.000 2.883 110 T HA 0.532 4.882 4.350 0.000 0.000 0.301 110 T C -2.689 172.020 174.700 0.015 0.000 1.158 110 T CA -1.504 60.624 62.100 0.047 0.000 1.007 110 T CB 1.761 70.645 68.868 0.026 0.000 1.186 110 T HN -0.148 nan 8.240 nan 0.000 0.499 111 P HA -0.052 nan 4.420 nan 0.000 0.218 111 P C 0.948 178.196 177.300 -0.086 0.000 1.146 111 P CA 1.044 64.115 63.100 -0.047 0.000 0.813 111 P CB 0.105 31.789 31.700 -0.027 0.000 0.778 112 E N -0.658 119.508 120.200 -0.057 0.000 2.152 112 E HA -0.066 4.284 4.350 0.000 0.000 0.192 112 E C 2.095 178.642 176.600 -0.089 0.000 0.983 112 E CA 1.219 57.582 56.400 -0.061 0.000 0.818 112 E CB -0.964 28.718 29.700 -0.031 0.000 0.758 112 E HN 0.155 nan 8.360 nan 0.000 0.467 113 A N 1.178 123.951 122.820 -0.078 0.000 1.898 113 A HA -0.204 4.116 4.320 0.000 0.000 0.216 113 A C 2.088 179.471 177.584 -0.335 0.000 1.181 113 A CA 1.693 53.686 52.037 -0.073 0.000 0.620 113 A CB -0.383 18.661 19.000 0.074 0.000 0.819 113 A HN 0.142 nan 8.150 nan 0.000 0.442 114 K N -0.258 119.784 120.400 -0.597 0.000 2.097 114 K HA -0.033 4.287 4.320 0.000 0.000 0.205 114 K C 2.082 178.313 176.600 -0.615 0.000 1.050 114 K CA 1.152 56.696 56.287 -1.239 0.000 0.938 114 K CB -0.312 31.678 32.500 -0.849 0.000 0.718 114 K HN 0.337 nan 8.250 nan 0.000 0.442 115 A N 0.942 123.569 122.820 -0.321 0.000 1.972 115 A HA -0.067 4.253 4.320 0.000 0.000 0.219 115 A C 2.269 179.770 177.584 -0.139 0.000 1.169 115 A CA 1.721 53.649 52.037 -0.182 0.000 0.635 115 A CB -0.641 18.291 19.000 -0.114 0.000 0.810 115 A HN 0.482 nan 8.150 nan 0.000 0.446 116 A N 0.161 122.899 122.820 -0.138 0.000 1.897 116 A HA -0.168 4.152 4.320 0.000 0.000 0.215 116 A C 2.081 179.636 177.584 -0.048 0.000 1.181 116 A CA 1.573 53.567 52.037 -0.071 0.000 0.620 116 A CB -0.633 18.340 19.000 -0.046 0.000 0.821 116 A HN 0.597 nan 8.150 nan 0.000 0.443 117 N N 0.240 118.882 118.700 -0.097 0.000 2.104 117 N HA -0.218 4.522 4.740 0.000 0.000 0.190 117 N C 1.490 177.015 175.510 0.026 0.000 1.024 117 N CA 1.953 55.007 53.050 0.005 0.000 0.853 117 N CB -0.291 38.213 38.487 0.027 0.000 1.008 117 N HN 0.436 nan 8.380 nan 0.000 0.424 118 D N 0.892 121.258 120.400 -0.056 0.000 2.097 118 D HA -0.154 4.486 4.640 0.000 0.000 0.195 118 D C 1.978 178.300 176.300 0.036 0.000 0.989 118 D CA 1.151 55.148 54.000 -0.005 0.000 0.827 118 D CB -0.232 40.536 40.800 -0.054 0.000 0.966 118 D HN 0.277 nan 8.370 nan 0.000 0.456 119 K N -0.252 120.155 120.400 0.011 0.000 2.063 119 K HA -0.120 4.200 4.320 0.000 0.000 0.208 119 K C 2.145 178.791 176.600 0.076 0.000 1.048 119 K CA 1.634 57.940 56.287 0.031 0.000 0.928 119 K CB -0.580 31.923 32.500 0.004 0.000 0.713 119 K HN 0.202 nan 8.250 nan 0.000 0.442 120 G N 1.181 110.030 108.800 0.082 0.000 2.421 120 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 120 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 120 G C 1.601 176.678 174.900 0.294 0.000 1.171 120 G CA 0.913 46.096 45.100 0.139 0.000 0.775 120 G HN 0.358 nan 8.290 nan 0.000 0.543 121 R N 0.566 121.229 120.500 0.272 0.000 2.083 121 R HA -0.055 4.285 4.340 0.000 0.000 0.237 121 R C 2.532 179.012 176.300 0.300 0.000 1.137 121 R CA 1.678 57.977 56.100 0.332 0.000 0.951 121 R CB -0.241 30.204 30.300 0.241 0.000 0.851 121 R HN 0.280 nan 8.270 nan 0.000 0.434 122 K N -0.434 120.078 120.400 0.187 0.000 2.147 122 K HA -0.183 4.137 4.320 0.000 0.000 0.205 122 K C 1.889 178.529 176.600 0.067 0.000 1.049 122 K CA 1.429 57.786 56.287 0.118 0.000 0.936 122 K CB -0.293 32.247 32.500 0.066 0.000 0.722 122 K HN 0.165 nan 8.250 nan 0.000 0.446 123 F N 1.027 120.908 119.950 -0.116 0.000 2.069 123 F HA -0.219 4.308 4.527 0.000 0.000 0.298 123 F C 1.668 177.225 175.800 -0.405 0.000 1.113 123 F CA 1.595 59.401 58.000 -0.323 0.000 1.214 123 F CB -0.341 38.343 39.000 -0.528 0.000 0.978 123 F HN -0.121 nan 8.300 nan 0.000 0.474 124 F N 0.143 120.260 119.950 0.278 0.000 2.367 124 F HA 0.065 4.592 4.527 0.000 0.000 0.298 124 F C 2.498 178.191 175.800 -0.178 0.000 1.094 124 F CA 0.719 58.738 58.000 0.031 0.000 1.409 124 F CB -1.204 37.885 39.000 0.148 0.000 1.064 124 F HN 0.087 nan 8.300 nan 0.000 0.528 125 A N 0.301 123.200 122.820 0.132 0.000 1.858 125 A HA -0.187 4.133 4.320 0.000 0.000 0.216 125 A C 2.014 179.570 177.584 -0.047 0.000 1.190 125 A CA 2.057 54.154 52.037 0.101 0.000 0.617 125 A CB -0.801 18.323 19.000 0.207 0.000 0.827 125 A HN 0.245 nan 8.150 nan 0.000 0.443 126 D N -0.744 119.585 120.400 -0.118 0.000 2.144 126 D HA -0.162 4.478 4.640 0.000 0.000 0.199 126 D C 1.891 178.016 176.300 -0.292 0.000 0.984 126 D CA 1.503 55.387 54.000 -0.194 0.000 0.834 126 D CB -0.341 40.325 40.800 -0.223 0.000 0.955 126 D HN 0.547 nan 8.370 nan 0.000 0.465 127 M N 0.199 119.548 119.600 -0.419 0.000 2.149 127 M HA -0.212 4.268 4.480 0.000 0.000 0.261 127 M C 1.907 177.933 176.300 -0.457 0.000 1.064 127 M CA 1.590 56.590 55.300 -0.499 0.000 1.102 127 M CB 0.045 32.282 32.600 -0.604 0.000 1.369 127 M HN 0.054 nan 8.290 nan 0.000 0.408 128 H N -0.039 118.827 119.070 -0.340 0.000 2.384 128 H HA 0.001 4.557 4.556 0.000 0.000 0.300 128 H C 2.191 177.384 175.328 -0.224 0.000 1.057 128 H CA 1.703 57.564 56.048 -0.312 0.000 1.370 128 H CB -0.239 29.221 29.762 -0.502 0.000 1.417 128 H HN 0.561 nan 8.280 nan 0.000 0.527 129 R N 1.147 121.588 120.500 -0.099 0.000 2.100 129 R HA 0.019 4.359 4.340 0.000 0.000 0.220 129 R C 1.497 177.572 176.300 -0.375 0.000 1.091 129 R CA 0.868 56.868 56.100 -0.167 0.000 0.986 129 R CB 0.002 30.253 30.300 -0.080 0.000 0.888 129 R HN 0.158 nan 8.270 nan 0.000 0.444 130 K N 0.089 120.296 120.400 -0.322 0.000 2.244 130 K HA 0.088 4.408 4.320 0.000 0.000 0.200 130 K C 1.231 177.676 176.600 -0.259 0.000 1.052 130 K CA 0.815 56.908 56.287 -0.324 0.000 0.980 130 K CB 0.358 32.740 32.500 -0.197 0.000 0.838 130 K HN 0.166 nan 8.250 nan 0.000 0.481 131 D N 0.829 121.107 120.400 -0.202 0.000 2.269 131 D HA 0.018 4.658 4.640 0.000 0.000 0.220 131 D C 1.946 178.277 176.300 0.053 0.000 0.962 131 D CA 0.839 54.794 54.000 -0.076 0.000 0.884 131 D CB 0.244 40.947 40.800 -0.162 0.000 1.023 131 D HN 0.035 nan 8.370 nan 0.000 0.484 132 L N -0.366 120.846 121.223 -0.018 0.000 2.354 132 L HA 0.062 4.402 4.340 0.000 0.000 0.212 132 L C 0.002 176.992 176.870 0.199 0.000 1.091 132 L CA 0.274 55.153 54.840 0.065 0.000 0.828 132 L CB -0.324 41.729 42.059 -0.010 0.000 0.973 132 L HN 0.086 nan 8.230 nan 0.000 0.461 133 H N 0.086 119.153 119.070 -0.005 0.000 2.791 133 H HA -0.161 4.395 4.556 0.000 0.000 0.302 133 H C 0.047 175.402 175.328 0.044 0.000 1.198 133 H CA 0.766 56.823 56.048 0.015 0.000 1.145 133 H CB -1.606 28.157 29.762 0.002 0.000 1.385 133 H HN 0.583 nan 8.280 nan 0.000 0.409 134 D N -1.813 118.673 120.400 0.142 0.000 2.538 134 D HA 0.088 4.728 4.640 0.000 0.000 0.231 134 D C 1.261 177.655 176.300 0.156 0.000 1.229 134 D CA -0.026 54.062 54.000 0.147 0.000 0.828 134 D CB 0.257 41.154 40.800 0.162 0.000 1.035 134 D HN 0.248 nan 8.370 nan 0.000 0.495 135 D N 1.819 122.299 120.400 0.134 0.000 2.160 135 D HA -0.265 4.375 4.640 0.000 0.000 0.189 135 D C 2.019 178.413 176.300 0.155 0.000 1.003 135 D CA 2.577 56.674 54.000 0.162 0.000 0.846 135 D CB -0.209 40.644 40.800 0.088 0.000 0.949 135 D HN 0.241 nan 8.370 nan 0.000 0.446 136 A N 0.430 123.304 122.820 0.091 0.000 1.873 136 A HA -0.257 4.063 4.320 0.000 0.000 0.218 136 A C 2.226 179.853 177.584 0.072 0.000 1.193 136 A CA 2.375 54.446 52.037 0.057 0.000 0.629 136 A CB -0.971 18.055 19.000 0.043 0.000 0.826 136 A HN 0.523 nan 8.150 nan 0.000 0.447 137 E N -1.766 118.489 120.200 0.092 0.000 2.110 137 E HA -0.261 4.089 4.350 0.000 0.000 0.193 137 E C 1.805 178.476 176.600 0.118 0.000 0.988 137 E CA 1.464 57.918 56.400 0.089 0.000 0.804 137 E CB -0.332 29.420 29.700 0.087 0.000 0.745 137 E HN 0.744 nan 8.360 nan 0.000 0.458 138 W N 1.160 122.403 121.300 -0.095 0.000 2.335 138 W HA -0.173 4.487 4.660 0.000 0.000 0.311 138 W C 2.035 178.483 176.519 -0.118 0.000 1.213 138 W CA 1.909 59.136 57.345 -0.196 0.000 1.274 138 W CB -0.396 28.756 29.460 -0.512 0.000 1.148 138 W HN 0.081 nan 8.180 nan 0.000 0.498 139 M N 0.033 119.533 119.600 -0.167 0.000 2.175 139 M HA -0.102 4.378 4.480 0.000 0.000 0.264 139 M C 2.289 178.521 176.300 -0.114 0.000 1.063 139 M CA 1.728 56.840 55.300 -0.315 0.000 1.119 139 M CB -0.826 31.642 32.600 -0.219 0.000 1.377 139 M HN 0.103 nan 8.290 nan 0.000 0.415 140 A N 0.695 123.516 122.820 0.002 0.000 1.933 140 A HA -0.166 4.154 4.320 0.000 0.000 0.218 140 A C 2.098 179.788 177.584 0.177 0.000 1.175 140 A CA 1.610 53.717 52.037 0.118 0.000 0.628 140 A CB -0.470 18.604 19.000 0.123 0.000 0.814 140 A HN 0.416 nan 8.150 nan 0.000 0.444 141 K N -0.592 119.848 120.400 0.067 0.000 2.097 141 K HA -0.145 4.175 4.320 0.000 0.000 0.206 141 K C 2.197 178.859 176.600 0.104 0.000 1.049 141 K CA 1.361 57.693 56.287 0.074 0.000 0.933 141 K CB -0.119 32.402 32.500 0.036 0.000 0.717 141 K HN 0.424 nan 8.250 nan 0.000 0.442 142 Q N 0.331 120.134 119.800 0.006 0.000 2.170 142 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 142 Q C 2.234 178.417 176.000 0.305 0.000 0.976 142 Q CA 1.052 56.901 55.803 0.078 0.000 0.858 142 Q CB -0.386 28.280 28.738 -0.119 0.000 0.907 142 Q HN 0.157 nan 8.270 nan 0.000 0.433 143 V N -0.002 120.088 119.914 0.294 0.000 2.358 143 V HA -0.226 3.894 4.120 0.000 0.000 0.246 143 V C 1.879 178.029 176.094 0.093 0.000 1.047 143 V CA 1.409 63.887 62.300 0.296 0.000 1.035 143 V CB -0.709 31.261 31.823 0.245 0.000 0.658 143 V HN 0.218 nan 8.190 nan 0.000 0.452 144 Y N -0.342 119.971 120.300 0.022 0.000 2.293 144 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 144 Y C 2.234 178.109 175.900 -0.042 0.000 1.137 144 Y CA 1.586 59.657 58.100 -0.049 0.000 1.202 144 Y CB -0.214 38.234 38.460 -0.020 0.000 0.990 144 Y HN 0.159 nan 8.280 nan 0.000 0.537 145 L N -0.068 121.253 121.223 0.164 0.000 2.046 145 L HA -0.246 4.094 4.340 0.000 0.000 0.208 145 L C 2.410 179.321 176.870 0.068 0.000 1.077 145 L CA 1.527 56.438 54.840 0.118 0.000 0.747 145 L CB -0.438 41.706 42.059 0.143 0.000 0.896 145 L HN 0.223 nan 8.230 nan 0.000 0.432 146 N N -0.141 118.596 118.700 0.062 0.000 2.120 146 N HA -0.178 4.562 4.740 0.000 0.000 0.188 146 N C 1.753 177.201 175.510 -0.104 0.000 1.024 146 N CA 1.902 54.935 53.050 -0.027 0.000 0.852 146 N CB -0.164 38.236 38.487 -0.144 0.000 1.003 146 N HN 0.262 nan 8.380 nan 0.000 0.424 147 V N 0.783 120.483 119.914 -0.357 0.000 2.332 147 V HA -0.177 3.943 4.120 0.000 0.000 0.248 147 V C 2.513 178.499 176.094 -0.180 0.000 1.055 147 V CA 1.990 63.933 62.300 -0.596 0.000 1.038 147 V CB -1.256 30.066 31.823 -0.835 0.000 0.651 147 V HN 0.446 nan 8.190 nan 0.000 0.450 148 G N -0.009 108.736 108.800 -0.092 0.000 2.418 148 G HA2 -0.338 3.623 3.960 0.000 0.000 0.217 148 G HA3 -0.338 3.623 3.960 0.000 0.000 0.217 148 G C 1.532 176.434 174.900 0.003 0.000 1.158 148 G CA 0.968 46.055 45.100 -0.021 0.000 0.771 148 G HN 0.531 nan 8.290 nan 0.000 0.545 149 N N 0.024 118.739 118.700 0.025 0.000 2.120 149 N HA -0.119 4.621 4.740 0.000 0.000 0.188 149 N C 2.034 177.575 175.510 0.053 0.000 1.024 149 N CA 1.036 54.110 53.050 0.040 0.000 0.852 149 N CB -0.278 38.246 38.487 0.060 0.000 1.003 149 N HN 0.341 nan 8.380 nan 0.000 0.424 150 F N 1.613 121.512 119.950 -0.085 0.000 2.102 150 F HA -0.059 4.468 4.527 0.000 0.000 0.298 150 F C 2.309 178.062 175.800 -0.078 0.000 1.105 150 F CA 0.950 58.906 58.000 -0.074 0.000 1.239 150 F CB -0.116 38.880 39.000 -0.008 0.000 0.991 150 F HN -0.016 nan 8.300 nan 0.000 0.474 151 L N -0.243 120.952 121.223 -0.047 0.000 2.046 151 L HA -0.251 4.089 4.340 0.000 0.000 0.208 151 L C 2.493 179.264 176.870 -0.164 0.000 1.077 151 L CA 1.083 55.844 54.840 -0.132 0.000 0.747 151 L CB -0.747 41.276 42.059 -0.059 0.000 0.896 151 L HN 0.285 nan 8.230 nan 0.000 0.432 152 L N -0.399 120.757 121.223 -0.112 0.000 2.056 152 L HA -0.104 4.236 4.340 0.000 0.000 0.207 152 L C 2.474 179.264 176.870 -0.134 0.000 1.078 152 L CA 1.484 56.266 54.840 -0.097 0.000 0.749 152 L CB -0.647 41.379 42.059 -0.055 0.000 0.901 152 L HN 0.300 nan 8.230 nan 0.000 0.433 153 G N -0.791 107.910 108.800 -0.166 0.000 2.421 153 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 153 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 153 G C 1.525 176.266 174.900 -0.265 0.000 1.171 153 G CA 0.929 45.914 45.100 -0.191 0.000 0.775 153 G HN 0.273 nan 8.290 nan 0.000 0.543 154 V N 1.497 121.156 119.914 -0.425 0.000 2.407 154 V HA -0.100 4.020 4.120 0.000 0.000 0.248 154 V C 3.289 179.231 176.094 -0.254 0.000 1.055 154 V CA 1.880 63.927 62.300 -0.422 0.000 1.049 154 V CB -0.672 30.777 31.823 -0.623 0.000 0.662 154 V HN 0.484 nan 8.190 nan 0.000 0.455 155 A N 0.061 122.756 122.820 -0.208 0.000 1.933 155 A HA -0.082 4.238 4.320 0.000 0.000 0.218 155 A C 2.379 179.901 177.584 -0.102 0.000 1.175 155 A CA 1.874 53.830 52.037 -0.135 0.000 0.628 155 A CB -0.658 18.277 19.000 -0.108 0.000 0.814 155 A HN 0.567 nan 8.150 nan 0.000 0.444 156 A N -1.199 121.557 122.820 -0.107 0.000 2.067 156 A HA 0.118 4.438 4.320 0.000 0.000 0.219 156 A C 1.765 179.302 177.584 -0.079 0.000 1.158 156 A CA 1.251 53.240 52.037 -0.081 0.000 0.661 156 A CB -0.314 18.639 19.000 -0.078 0.000 0.801 156 A HN 0.371 nan 8.150 nan 0.000 0.452 157 L N -1.319 119.840 121.223 -0.106 0.000 2.492 157 L HA 0.216 4.557 4.340 0.000 0.000 0.223 157 L C 1.711 178.540 176.870 -0.068 0.000 1.132 157 L CA 1.159 55.941 54.840 -0.096 0.000 0.850 157 L CB -0.662 41.315 42.059 -0.136 0.000 0.966 157 L HN 0.649 nan 8.230 nan 0.000 0.454 158 G N -0.666 108.096 108.800 -0.063 0.000 2.132 158 G HA2 -0.233 3.727 3.960 0.000 0.000 0.228 158 G HA3 -0.233 3.727 3.960 0.000 0.000 0.228 158 G C 0.157 175.032 174.900 -0.041 0.000 1.000 158 G CA 0.153 45.240 45.100 -0.021 0.000 0.693 158 G HN 0.254 nan 8.290 nan 0.000 0.515 159 L N 0.409 121.556 121.223 -0.126 0.000 2.331 159 L HA 0.574 4.914 4.340 0.000 0.000 0.275 159 L C -0.133 176.633 176.870 -0.172 0.000 1.022 159 L CA -1.179 53.524 54.840 -0.228 0.000 0.812 159 L CB 1.220 43.125 42.059 -0.256 0.000 1.257 159 L HN -0.025 nan 8.230 nan 0.000 0.435 160 D N 1.063 121.371 120.400 -0.154 0.000 2.253 160 D HA 0.729 5.369 4.640 0.000 0.000 0.249 160 D C -0.442 175.876 176.300 0.031 0.000 1.049 160 D CA 0.065 54.012 54.000 -0.087 0.000 0.929 160 D CB 2.179 42.950 40.800 -0.049 0.000 1.176 160 D HN 0.632 nan 8.370 nan 0.000 0.437 161 A N 0.315 123.123 122.820 -0.020 0.000 2.564 161 A HA 0.620 4.940 4.320 0.000 0.000 0.291 161 A C -1.762 175.857 177.584 0.059 0.000 1.102 161 A CA -0.632 51.482 52.037 0.129 0.000 0.660 161 A CB 1.681 20.686 19.000 0.008 0.000 1.283 161 A HN 0.356 nan 8.150 nan 0.000 0.430 162 V N 1.581 121.576 119.914 0.134 0.000 2.752 162 V HA 0.690 4.810 4.120 0.000 0.000 0.302 162 V C -2.912 173.210 176.094 0.046 0.000 1.133 162 V CA -1.623 60.714 62.300 0.060 0.000 0.919 162 V CB 2.704 34.587 31.823 0.100 0.000 1.026 162 V HN 0.818 nan 8.190 nan 0.000 0.429 163 P HA 0.503 nan 4.420 nan 0.000 0.284 163 P C -1.014 176.287 177.300 0.003 0.000 1.253 163 P CA -0.201 62.889 63.100 -0.017 0.000 0.800 163 P CB 1.441 33.119 31.700 -0.036 0.000 0.961 164 I N 2.390 122.949 120.570 -0.018 0.000 2.478 164 I HA 0.243 4.413 4.170 0.000 0.000 0.287 164 I C 0.977 177.168 176.117 0.122 0.000 1.042 164 I CA -0.280 61.029 61.300 0.016 0.000 1.067 164 I CB 2.580 40.543 38.000 -0.061 0.000 1.233 164 I HN 0.305 nan 8.210 nan 0.000 0.431 165 E N 3.468 123.768 120.200 0.168 0.000 2.490 165 E HA 0.123 4.473 4.350 0.000 0.000 0.209 165 E C 1.215 177.838 176.600 0.038 0.000 0.971 165 E CA -0.166 56.361 56.400 0.211 0.000 0.988 165 E CB 0.878 30.665 29.700 0.145 0.000 1.029 165 E HN 0.779 nan 8.360 nan 0.000 0.496 166 G N 2.178 110.965 108.800 -0.022 0.000 3.008 166 G HA2 0.313 4.273 3.960 0.000 0.000 0.272 166 G HA3 0.313 4.273 3.960 0.000 0.000 0.272 166 G C -0.475 173.937 174.900 -0.813 0.000 0.764 166 G CA 0.084 44.932 45.100 -0.419 0.000 2.029 166 G HN 0.101 nan 8.290 nan 0.000 0.587 167 F N -1.054 118.194 119.950 -1.169 0.000 2.719 167 F HA 0.499 5.026 4.527 0.000 0.000 0.309 167 F C -1.420 174.167 175.800 -0.356 0.000 1.138 167 F CA -2.219 55.361 58.000 -0.700 0.000 0.943 167 F CB 1.338 40.171 39.000 -0.278 0.000 1.304 167 F HN 0.031 nan 8.300 nan 0.000 0.445 168 D N 1.979 122.373 120.400 -0.010 0.000 2.365 168 D HA 0.406 5.046 4.640 0.000 0.000 0.237 168 D C 1.012 177.295 176.300 -0.028 0.000 1.190 168 D CA 0.477 54.482 54.000 0.008 0.000 0.867 168 D CB 1.806 42.715 40.800 0.183 0.000 1.050 168 D HN 0.856 nan 8.370 nan 0.000 0.491 169 A N 3.933 126.588 122.820 -0.275 0.000 1.972 169 A HA -0.083 4.237 4.320 0.000 0.000 0.219 169 A C 2.086 179.717 177.584 0.078 0.000 1.169 169 A CA 1.674 53.672 52.037 -0.065 0.000 0.635 169 A CB -0.239 18.665 19.000 -0.161 0.000 0.810 169 A HN 0.624 nan 8.150 nan 0.000 0.446 170 A N 0.098 122.944 122.820 0.043 0.000 1.902 170 A HA -0.076 4.244 4.320 0.000 0.000 0.217 170 A C 2.111 179.748 177.584 0.088 0.000 1.181 170 A CA 1.504 53.578 52.037 0.062 0.000 0.623 170 A CB -0.547 18.480 19.000 0.044 0.000 0.818 170 A HN 0.498 nan 8.150 nan 0.000 0.443 171 I N -1.076 119.557 120.570 0.104 0.000 2.202 171 I HA -0.215 3.955 4.170 0.000 0.000 0.242 171 I C 2.425 178.627 176.117 0.141 0.000 1.091 171 I CA 1.107 62.473 61.300 0.110 0.000 1.368 171 I CB -0.294 37.779 38.000 0.121 0.000 1.058 171 I HN 0.329 nan 8.210 nan 0.000 0.410 172 L N 0.939 122.292 121.223 0.216 0.000 2.046 172 L HA -0.248 4.092 4.340 0.000 0.000 0.208 172 L C 1.916 178.956 176.870 0.284 0.000 1.077 172 L CA 2.016 57.025 54.840 0.282 0.000 0.747 172 L CB -0.782 41.483 42.059 0.344 0.000 0.896 172 L HN 0.182 nan 8.230 nan 0.000 0.432 173 D N -0.432 120.095 120.400 0.212 0.000 2.117 173 D HA -0.157 4.483 4.640 0.000 0.000 0.197 173 D C 2.214 178.602 176.300 0.146 0.000 0.987 173 D CA 1.519 55.626 54.000 0.178 0.000 0.829 173 D CB -0.260 40.617 40.800 0.128 0.000 0.961 173 D HN 0.457 nan 8.370 nan 0.000 0.460 174 A N 0.765 123.646 122.820 0.101 0.000 1.877 174 A HA -0.208 4.112 4.320 0.000 0.000 0.216 174 A C 2.137 179.727 177.584 0.010 0.000 1.186 174 A CA 1.918 53.986 52.037 0.052 0.000 0.620 174 A CB -0.648 18.373 19.000 0.035 0.000 0.822 174 A HN 0.161 nan 8.150 nan 0.000 0.443 175 E N -0.798 119.392 120.200 -0.018 0.000 2.171 175 E HA -0.168 4.182 4.350 0.000 0.000 0.197 175 E C 0.814 177.163 176.600 -0.418 0.000 0.997 175 E CA 1.495 57.759 56.400 -0.226 0.000 0.810 175 E CB -0.338 29.187 29.700 -0.291 0.000 0.738 175 E HN 0.617 nan 8.360 nan 0.000 0.467 176 F N -1.074 118.882 119.950 0.011 0.000 2.654 176 F HA 0.371 4.898 4.527 0.000 0.000 0.303 176 F C 1.239 177.039 175.800 0.001 0.000 1.099 176 F CA 0.166 58.166 58.000 0.000 0.000 1.270 176 F CB 0.853 39.848 39.000 -0.007 0.000 1.024 176 F HN 0.090 nan 8.300 nan 0.000 0.548 177 G N 1.278 110.150 108.800 0.119 0.000 2.395 177 G HA2 -0.305 3.655 3.960 0.000 0.000 0.300 177 G HA3 -0.305 3.655 3.960 0.000 0.000 0.300 177 G C 0.848 175.806 174.900 0.098 0.000 0.998 177 G CA 0.297 45.447 45.100 0.083 0.000 1.046 177 G HN 0.283 nan 8.290 nan 0.000 0.513 178 L N 0.012 121.310 121.223 0.124 0.000 2.072 178 L HA 0.103 4.444 4.340 0.000 0.000 0.205 178 L C 2.764 179.697 176.870 0.105 0.000 1.079 178 L CA 2.527 57.442 54.840 0.125 0.000 0.752 178 L CB -0.687 41.456 42.059 0.140 0.000 0.906 178 L HN 0.509 nan 8.230 nan 0.000 0.436 179 K N 0.021 120.465 120.400 0.073 0.000 2.020 179 K HA -0.286 4.034 4.320 0.000 0.000 0.212 179 K C 2.119 178.727 176.600 0.014 0.000 1.050 179 K CA 2.053 58.362 56.287 0.036 0.000 0.929 179 K CB -0.133 32.386 32.500 0.032 0.000 0.714 179 K HN 0.358 nan 8.250 nan 0.000 0.443 180 E N 0.300 120.514 120.200 0.023 0.000 2.265 180 E HA -0.172 4.178 4.350 0.000 0.000 0.196 180 E C 1.199 177.804 176.600 0.010 0.000 0.996 180 E CA 1.128 57.535 56.400 0.012 0.000 0.832 180 E CB 0.219 29.930 29.700 0.018 0.000 0.756 180 E HN 0.274 nan 8.360 nan 0.000 0.491 181 K N -1.064 119.357 120.400 0.035 0.000 2.400 181 K HA 0.112 4.432 4.320 0.000 0.000 0.194 181 K C 0.795 177.386 176.600 -0.016 0.000 1.033 181 K CA 0.512 56.833 56.287 0.058 0.000 1.021 181 K CB 0.731 33.298 32.500 0.113 0.000 0.808 181 K HN 0.229 nan 8.250 nan 0.000 0.505 182 G N 0.838 109.572 108.800 -0.110 0.000 2.167 182 G HA2 -0.222 3.738 3.960 0.000 0.000 0.194 182 G HA3 -0.222 3.738 3.960 0.000 0.000 0.194 182 G C -0.663 173.811 174.900 -0.710 0.000 1.027 182 G CA -0.452 44.419 45.100 -0.381 0.000 0.717 182 G HN 0.198 nan 8.290 nan 0.000 0.501 183 Y N -1.452 118.789 120.300 -0.098 0.000 2.677 183 Y HA 0.833 5.383 4.550 0.000 0.000 0.334 183 Y C 0.284 176.163 175.900 -0.035 0.000 1.154 183 Y CA -0.436 57.609 58.100 -0.091 0.000 1.070 183 Y CB 2.100 40.491 38.460 -0.114 0.000 1.294 183 Y HN 0.287 nan 8.280 nan 0.000 0.475 184 T N 0.864 115.522 114.554 0.173 0.000 3.105 184 T HA 0.431 4.781 4.350 0.000 0.000 0.321 184 T C -1.230 173.558 174.700 0.148 0.000 1.135 184 T CA -0.815 61.362 62.100 0.129 0.000 1.053 184 T CB 0.484 69.403 68.868 0.085 0.000 1.133 184 T HN 0.768 nan 8.240 nan 0.000 0.463 185 S N 4.614 120.415 115.700 0.169 0.000 2.562 185 S HA 0.454 4.924 4.470 0.000 0.000 0.281 185 S C 0.927 175.703 174.600 0.293 0.000 1.333 185 S CA -0.617 57.714 58.200 0.218 0.000 1.052 185 S CB 0.657 64.030 63.200 0.288 0.000 0.884 185 S HN 0.682 nan 8.310 nan 0.000 0.506 186 L N 1.840 123.237 121.223 0.290 0.000 2.641 186 L HA 0.381 4.721 4.340 0.000 0.000 0.207 186 L C -0.507 176.558 176.870 0.325 0.000 1.049 186 L CA -0.012 54.999 54.840 0.284 0.000 0.866 186 L CB 0.350 42.520 42.059 0.185 0.000 1.264 186 L HN 0.510 nan 8.230 nan 0.000 0.483 187 V N 0.291 120.283 119.914 0.129 0.000 2.888 187 V HA 0.434 4.554 4.120 0.000 0.000 0.309 187 V C -0.737 175.285 176.094 -0.119 0.000 1.114 187 V CA -0.714 61.577 62.300 -0.015 0.000 0.940 187 V CB 2.838 34.460 31.823 -0.334 0.000 1.021 187 V HN -0.214 nan 8.190 nan 0.000 0.426 188 V N 3.945 123.685 119.914 -0.289 0.000 2.417 188 V HA 0.559 4.679 4.120 0.000 0.000 0.291 188 V C -0.492 175.523 176.094 -0.130 0.000 1.024 188 V CA -0.535 61.580 62.300 -0.309 0.000 0.861 188 V CB 1.952 33.425 31.823 -0.583 0.000 0.985 188 V HN 0.614 nan 8.190 nan 0.000 0.436 189 V N 7.198 127.095 119.914 -0.029 0.000 2.340 189 V HA 0.338 4.458 4.120 0.000 0.000 0.277 189 V C -2.562 173.538 176.094 0.011 0.000 1.017 189 V CA -1.735 60.593 62.300 0.046 0.000 0.820 189 V CB 1.657 33.616 31.823 0.228 0.000 1.028 189 V HN 0.715 nan 8.190 nan 0.000 0.436 190 P HA 0.306 nan 4.420 nan 0.000 0.276 190 P C -0.760 176.422 177.300 -0.197 0.000 1.230 190 P CA 0.073 63.025 63.100 -0.247 0.000 0.776 190 P CB 1.142 32.585 31.700 -0.430 0.000 0.888 191 V N 2.784 122.566 119.914 -0.221 0.000 2.709 191 V HA 0.881 5.001 4.120 0.000 0.000 0.308 191 V C 0.579 176.603 176.094 -0.116 0.000 1.062 191 V CA 0.083 62.335 62.300 -0.081 0.000 0.901 191 V CB 1.587 33.402 31.823 -0.012 0.000 1.003 191 V HN 0.887 nan 8.190 nan 0.000 0.425 192 G N 3.223 112.039 108.800 0.027 0.000 2.593 192 G HA2 0.333 4.293 3.960 0.000 0.000 0.103 192 G HA3 0.333 4.293 3.960 0.000 0.000 0.103 192 G C -1.607 173.244 174.900 -0.081 0.000 1.103 192 G CA -0.522 44.593 45.100 0.025 0.000 1.109 192 G HN 0.656 nan 8.290 nan 0.000 0.516 193 H N 0.629 119.890 119.070 0.319 0.000 2.667 193 H HA 0.530 5.086 4.556 0.000 0.000 0.353 193 H C 0.001 175.397 175.328 0.114 0.000 1.072 193 H CA -0.673 55.477 56.048 0.171 0.000 1.214 193 H CB 1.347 31.141 29.762 0.054 0.000 1.600 193 H HN 0.777 nan 8.280 nan 0.000 0.527 194 H N 1.118 120.197 119.070 0.015 0.000 2.757 194 H HA 0.283 4.839 4.556 0.000 0.000 0.370 194 H C -0.242 175.077 175.328 -0.014 0.000 1.172 194 H CA -0.216 55.743 56.048 -0.149 0.000 1.426 194 H CB 0.827 30.495 29.762 -0.156 0.000 1.438 194 H HN 0.617 nan 8.280 nan 0.000 0.612 195 S N 0.936 116.607 115.700 -0.049 0.000 2.758 195 S HA 0.261 4.731 4.470 0.000 0.000 0.292 195 S C 1.559 176.163 174.600 0.007 0.000 1.131 195 S CA -0.298 57.869 58.200 -0.055 0.000 0.997 195 S CB 1.067 64.279 63.200 0.019 0.000 1.111 195 S HN 0.691 nan 8.310 nan 0.000 0.552 196 V N -1.827 118.090 119.914 0.005 0.000 2.720 196 V HA -0.031 4.089 4.120 0.000 0.000 0.256 196 V C 1.546 177.683 176.094 0.072 0.000 1.082 196 V CA 1.729 64.054 62.300 0.042 0.000 1.101 196 V CB -1.512 30.326 31.823 0.025 0.000 0.693 196 V HN 0.805 nan 8.190 nan 0.000 0.479 197 E N 0.715 120.957 120.200 0.071 0.000 2.502 197 E HA 0.027 4.377 4.350 0.000 0.000 0.194 197 E C 0.712 177.369 176.600 0.095 0.000 1.062 197 E CA 0.465 56.922 56.400 0.095 0.000 0.867 197 E CB -0.268 29.489 29.700 0.095 0.000 0.888 197 E HN 0.689 nan 8.360 nan 0.000 0.510 198 D N 0.175 120.605 120.400 0.050 0.000 2.416 198 D HA -0.059 4.581 4.640 0.000 0.000 0.240 198 D C 0.551 176.794 176.300 -0.096 0.000 1.250 198 D CA -0.371 53.583 54.000 -0.077 0.000 0.967 198 D CB -0.075 40.706 40.800 -0.031 0.000 1.059 198 D HN 0.080 nan 8.370 nan 0.000 0.512 199 F N 2.718 122.681 119.950 0.021 0.000 2.365 199 F HA -0.014 4.513 4.527 0.000 0.000 0.300 199 F C 1.486 177.268 175.800 -0.031 0.000 1.090 199 F CA 0.373 58.373 58.000 -0.000 0.000 1.408 199 F CB -0.844 38.164 39.000 0.013 0.000 1.060 199 F HN 0.205 nan 8.300 nan 0.000 0.534 200 N N 0.769 119.166 118.700 -0.506 0.000 2.494 200 N HA 0.069 4.809 4.740 0.000 0.000 0.182 200 N C 1.746 177.058 175.510 -0.329 0.000 1.076 200 N CA 0.808 53.708 53.050 -0.251 0.000 0.908 200 N CB -0.228 38.080 38.487 -0.298 0.000 0.967 200 N HN 0.381 nan 8.380 nan 0.000 0.449 201 A N -0.832 121.700 122.820 -0.481 0.000 2.014 201 A HA -0.044 4.276 4.320 0.000 0.000 0.218 201 A C 1.720 179.012 177.584 -0.488 0.000 1.163 201 A CA 1.697 53.201 52.037 -0.887 0.000 0.652 201 A CB -0.556 18.011 19.000 -0.721 0.000 0.808 201 A HN 0.430 nan 8.150 nan 0.000 0.449 202 T N -2.778 111.638 114.554 -0.231 0.000 3.174 202 T HA 0.592 4.942 4.350 0.000 0.000 0.269 202 T C 0.076 174.737 174.700 -0.064 0.000 1.017 202 T CA -0.353 61.675 62.100 -0.121 0.000 0.899 202 T CB -0.344 68.494 68.868 -0.050 0.000 1.077 202 T HN 0.140 nan 8.240 nan 0.000 0.552 203 L N 2.786 123.971 121.223 -0.064 0.000 2.334 203 L HA 0.556 4.896 4.340 0.000 0.000 0.275 203 L C -1.823 175.032 176.870 -0.026 0.000 1.036 203 L CA -2.457 52.378 54.840 -0.008 0.000 0.807 203 L CB 1.268 43.360 42.059 0.055 0.000 1.231 203 L HN 0.092 nan 8.230 nan 0.000 0.438 204 P HA 0.104 nan 4.420 nan 0.000 0.271 204 P C -0.989 176.311 177.300 0.001 0.000 1.218 204 P CA -0.438 62.656 63.100 -0.010 0.000 0.780 204 P CB 1.117 32.815 31.700 -0.003 0.000 0.901 205 K N 0.796 121.195 120.400 -0.001 0.000 2.168 205 K HA 0.363 4.683 4.320 0.000 0.000 0.258 205 K C -0.251 176.357 176.600 0.014 0.000 1.010 205 K CA -0.328 55.965 56.287 0.010 0.000 0.929 205 K CB 0.378 32.883 32.500 0.008 0.000 0.998 205 K HN 0.449 nan 8.250 nan 0.000 0.479 206 S N 2.202 117.914 115.700 0.020 0.000 2.619 206 S HA 0.533 5.003 4.470 0.000 0.000 0.280 206 S C -1.593 173.019 174.600 0.020 0.000 1.150 206 S CA -0.924 57.287 58.200 0.019 0.000 0.978 206 S CB 0.715 63.928 63.200 0.022 0.000 1.041 206 S HN 0.564 nan 8.310 nan 0.000 0.485 207 R N 2.533 123.042 120.500 0.016 0.000 2.740 207 R HA 0.458 4.798 4.340 0.000 0.000 0.273 207 R C -1.340 174.969 176.300 0.014 0.000 0.998 207 R CA -0.908 55.201 56.100 0.016 0.000 0.900 207 R CB 0.842 31.151 30.300 0.015 0.000 1.223 207 R HN 0.516 nan 8.270 nan 0.000 0.466 208 L N 2.610 123.842 121.223 0.015 0.000 2.483 208 L HA 0.235 4.575 4.340 0.000 0.000 0.275 208 L C -1.690 175.187 176.870 0.011 0.000 1.220 208 L CA -1.327 53.520 54.840 0.013 0.000 0.833 208 L CB -0.693 41.374 42.059 0.014 0.000 1.102 208 L HN 0.387 nan 8.230 nan 0.000 0.490 209 P HA 0.132 nan 4.420 nan 0.000 0.271 209 P C 0.132 177.438 177.300 0.009 0.000 1.218 209 P CA -0.315 62.790 63.100 0.009 0.000 0.780 209 P CB 0.391 32.095 31.700 0.008 0.000 0.901 210 Q N 1.436 121.241 119.800 0.009 0.000 2.291 210 Q HA -0.172 4.169 4.340 0.000 0.000 0.206 210 Q C 1.169 177.174 176.000 0.009 0.000 0.976 210 Q CA 1.323 57.132 55.803 0.009 0.000 0.875 210 Q CB -0.441 28.302 28.738 0.008 0.000 0.927 210 Q HN 0.577 nan 8.270 nan 0.000 0.450 211 N N -0.058 118.646 118.700 0.008 0.000 2.571 211 N HA -0.084 4.656 4.740 0.000 0.000 0.189 211 N C 1.048 176.563 175.510 0.008 0.000 1.154 211 N CA 0.883 53.938 53.050 0.008 0.000 0.907 211 N CB -0.026 38.465 38.487 0.007 0.000 0.977 211 N HN 0.299 nan 8.380 nan 0.000 0.449 212 I N -0.960 119.615 120.570 0.009 0.000 3.565 212 I HA -0.003 4.167 4.170 0.000 0.000 0.287 212 I C 1.575 177.698 176.117 0.011 0.000 1.193 212 I CA 0.953 62.259 61.300 0.009 0.000 1.402 212 I CB 0.083 38.089 38.000 0.010 0.000 1.284 212 I HN 0.277 nan 8.210 nan 0.000 0.454 213 T N -1.204 113.357 114.554 0.011 0.000 3.037 213 T HA 0.241 4.591 4.350 0.000 0.000 0.251 213 T C 0.407 175.114 174.700 0.013 0.000 1.079 213 T CA 0.083 62.190 62.100 0.012 0.000 1.067 213 T CB 0.201 69.077 68.868 0.013 0.000 0.948 213 T HN 0.060 nan 8.240 nan 0.000 0.496 214 L N 1.442 122.672 121.223 0.012 0.000 2.385 214 L HA 0.629 4.969 4.340 0.000 0.000 0.273 214 L C -1.330 175.547 176.870 0.011 0.000 0.990 214 L CA -0.460 54.387 54.840 0.012 0.000 0.821 214 L CB 2.338 44.404 42.059 0.011 0.000 1.279 214 L HN 0.007 nan 8.230 nan 0.000 0.412 215 T N 3.139 117.700 114.554 0.011 0.000 2.807 215 T HA 0.415 4.765 4.350 0.000 0.000 0.279 215 T C -0.974 173.733 174.700 0.011 0.000 0.993 215 T CA -0.522 61.585 62.100 0.011 0.000 0.970 215 T CB 1.450 70.324 68.868 0.011 0.000 0.950 215 T HN 0.521 nan 8.240 nan 0.000 0.441 216 E N 1.863 122.068 120.200 0.010 0.000 2.166 216 E HA 0.632 4.983 4.350 0.000 0.000 0.275 216 E C -0.281 176.325 176.600 0.009 0.000 0.941 216 E CA -0.838 55.568 56.400 0.010 0.000 0.784 216 E CB 1.819 31.524 29.700 0.009 0.000 1.115 216 E HN 0.476 nan 8.360 nan 0.000 0.399 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.306 62.300 0.009 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556