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 3oee_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKXX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMXXXX XHPXXIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SXXSFEPSEK PIFNAKTIXX XXXXXXXXXD DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 T N -0.179 114.388 114.554 0.022 0.000 2.860 2 T HA 0.437 4.787 4.350 0.000 0.000 0.299 2 T C 1.288 176.004 174.700 0.026 0.000 1.045 2 T CA 0.359 62.469 62.100 0.016 0.000 1.071 2 T CB 0.902 69.778 68.868 0.012 0.000 0.985 2 T HN 1.179 nan 8.240 nan 0.000 0.537 3 L N 0.811 122.044 121.223 0.018 0.000 2.042 3 L HA -0.070 4.270 4.340 0.000 0.000 0.210 3 L C 2.849 179.774 176.870 0.092 0.000 1.076 3 L CA 1.694 56.559 54.840 0.041 0.000 0.749 3 L CB -0.467 41.587 42.059 -0.009 0.000 0.893 3 L HN 0.880 nan 8.230 nan 0.000 0.432 4 K N -0.071 120.361 120.400 0.052 0.000 2.009 4 K HA -0.260 4.060 4.320 0.000 0.000 0.210 4 K C 1.913 178.526 176.600 0.022 0.000 1.049 4 K CA 2.190 58.502 56.287 0.040 0.000 0.929 4 K CB -0.182 32.331 32.500 0.021 0.000 0.714 4 K HN 0.466 nan 8.250 nan 0.000 0.440 5 E N -0.040 120.167 120.200 0.012 0.000 2.048 5 E HA -0.241 4.109 4.350 0.000 0.000 0.202 5 E C 1.973 178.551 176.600 -0.037 0.000 1.021 5 E CA 2.118 58.512 56.400 -0.011 0.000 0.825 5 E CB -0.165 29.535 29.700 -0.001 0.000 0.756 5 E HN 0.111 nan 8.360 nan 0.000 0.454 6 V N 1.299 121.213 119.914 -0.000 0.000 2.287 6 V HA -0.301 3.819 4.120 0.000 0.000 0.248 6 V C 2.354 178.413 176.094 -0.058 0.000 1.053 6 V CA 2.091 64.378 62.300 -0.021 0.000 1.027 6 V CB -0.630 31.275 31.823 0.136 0.000 0.646 6 V HN 0.321 nan 8.190 nan 0.000 0.447 7 E N -0.231 119.989 120.200 0.033 0.000 2.086 7 E HA -0.276 4.074 4.350 0.000 0.000 0.200 7 E C 2.242 178.759 176.600 -0.138 0.000 1.012 7 E CA 2.119 58.472 56.400 -0.078 0.000 0.812 7 E CB -0.074 29.641 29.700 0.024 0.000 0.743 7 E HN 0.498 nan 8.360 nan 0.000 0.453 8 M N -0.278 119.262 119.600 -0.100 0.000 2.073 8 M HA -0.090 4.390 4.480 0.000 0.000 0.259 8 M C 2.482 178.692 176.300 -0.150 0.000 1.079 8 M CA 1.255 56.492 55.300 -0.104 0.000 1.131 8 M CB -1.362 31.195 32.600 -0.070 0.000 1.316 8 M HN 0.052 nan 8.290 nan 0.000 0.415 9 R N 0.562 120.949 120.500 -0.189 0.000 2.185 9 R HA -0.206 4.134 4.340 0.000 0.000 0.247 9 R C 2.161 178.231 176.300 -0.383 0.000 1.159 9 R CA 1.298 57.234 56.100 -0.272 0.000 0.988 9 R CB -0.279 29.814 30.300 -0.346 0.000 0.871 9 R HN 0.249 nan 8.270 nan 0.000 0.458 10 L N 0.978 121.970 121.223 -0.385 0.000 1.971 10 L HA -0.090 4.250 4.340 0.000 0.000 0.208 10 L C 1.592 178.362 176.870 -0.167 0.000 1.083 10 L CA 1.824 56.487 54.840 -0.295 0.000 0.753 10 L CB -0.348 41.549 42.059 -0.270 0.000 0.893 10 L HN -0.098 nan 8.230 nan 0.000 0.436 11 K N -0.677 119.628 120.400 -0.159 0.000 2.589 11 K HA -0.130 4.190 4.320 0.000 0.000 0.195 11 K C 2.167 178.718 176.600 -0.081 0.000 1.040 11 K CA 0.918 57.138 56.287 -0.111 0.000 0.950 11 K CB -0.185 32.249 32.500 -0.110 0.000 0.781 11 K HN 0.370 nan 8.250 nan 0.000 0.486 12 S N 0.689 116.336 115.700 -0.089 0.000 2.336 12 S HA 0.008 4.478 4.470 0.000 0.000 0.216 12 S C 1.698 176.274 174.600 -0.040 0.000 1.032 12 S CA 0.706 58.868 58.200 -0.063 0.000 0.973 12 S CB 0.030 63.187 63.200 -0.071 0.000 0.888 12 S HN 0.222 nan 8.310 nan 0.000 0.455 13 I N 1.187 121.735 120.570 -0.036 0.000 2.546 13 I HA -0.088 4.082 4.170 0.000 0.000 0.255 13 I C 2.343 178.459 176.117 -0.001 0.000 1.163 13 I CA 0.851 62.153 61.300 0.002 0.000 1.457 13 I CB -0.294 37.737 38.000 0.051 0.000 1.092 13 I HN 0.197 nan 8.210 nan 0.000 0.434 14 K N 0.937 121.325 120.400 -0.020 0.000 2.103 14 K HA -0.183 4.137 4.320 0.000 0.000 0.207 14 K C 1.831 178.420 176.600 -0.019 0.000 1.048 14 K CA 1.534 57.808 56.287 -0.022 0.000 0.930 14 K CB -0.204 32.271 32.500 -0.041 0.000 0.716 14 K HN 0.270 nan 8.250 nan 0.000 0.444 15 N N 0.907 119.593 118.700 -0.023 0.000 2.080 15 N HA -0.079 4.661 4.740 0.000 0.000 0.189 15 N C 1.771 177.275 175.510 -0.011 0.000 1.036 15 N CA 1.052 54.091 53.050 -0.018 0.000 0.846 15 N CB -0.125 38.350 38.487 -0.021 0.000 1.015 15 N HN 0.078 nan 8.380 nan 0.000 0.423 16 I N 0.951 121.517 120.570 -0.008 0.000 2.179 16 I HA -0.217 3.953 4.170 0.000 0.000 0.242 16 I C 2.447 178.565 176.117 0.001 0.000 1.088 16 I CA 1.079 62.378 61.300 -0.002 0.000 1.357 16 I CB -0.259 37.742 38.000 0.002 0.000 1.051 16 I HN 0.257 nan 8.210 nan 0.000 0.409 17 E N 1.686 121.889 120.200 0.005 0.000 2.085 17 E HA -0.318 4.032 4.350 0.000 0.000 0.194 17 E C 2.075 178.676 176.600 0.002 0.000 0.994 17 E CA 1.727 58.131 56.400 0.006 0.000 0.801 17 E CB -0.040 29.666 29.700 0.011 0.000 0.743 17 E HN 0.328 nan 8.360 nan 0.000 0.453 18 K N 0.011 120.410 120.400 -0.001 0.000 2.288 18 K HA 0.008 4.328 4.320 0.000 0.000 0.201 18 K C 2.165 178.763 176.600 -0.004 0.000 1.048 18 K CA 0.498 56.783 56.287 -0.003 0.000 0.956 18 K CB -0.054 32.442 32.500 -0.006 0.000 0.746 18 K HN 0.134 nan 8.250 nan 0.000 0.461 19 I N 0.410 120.978 120.570 -0.004 0.000 2.406 19 I HA -0.210 3.960 4.170 0.000 0.000 0.249 19 I C 1.881 177.996 176.117 -0.004 0.000 1.122 19 I CA 1.331 62.628 61.300 -0.004 0.000 1.431 19 I CB -0.083 37.913 38.000 -0.005 0.000 1.087 19 I HN 0.304 nan 8.210 nan 0.000 0.424 20 T N -1.741 112.812 114.554 -0.003 0.000 2.915 20 T HA -0.189 4.161 4.350 0.000 0.000 0.269 20 T C 1.879 176.578 174.700 -0.003 0.000 1.071 20 T CA 0.890 62.988 62.100 -0.003 0.000 1.132 20 T CB -0.223 68.645 68.868 -0.001 0.000 0.878 20 T HN 0.229 nan 8.240 nan 0.000 0.479 21 K N 0.797 121.196 120.400 -0.002 0.000 2.228 21 K HA -0.030 4.290 4.320 0.000 0.000 0.202 21 K C 2.210 178.809 176.600 -0.003 0.000 1.051 21 K CA 1.072 57.358 56.287 -0.002 0.000 0.960 21 K CB -0.265 32.234 32.500 -0.001 0.000 0.743 21 K HN 0.353 nan 8.250 nan 0.000 0.458 22 T N 1.298 115.851 114.554 -0.003 0.000 2.746 22 T HA -0.138 4.213 4.350 0.000 0.000 0.267 22 T C 1.772 176.471 174.700 -0.003 0.000 1.039 22 T CA 1.358 63.456 62.100 -0.003 0.000 1.142 22 T CB -0.054 68.812 68.868 -0.003 0.000 0.866 22 T HN 0.203 nan 8.240 nan 0.000 0.444 23 M N 0.363 119.960 119.600 -0.004 0.000 2.319 23 M HA 0.046 4.527 4.480 0.000 0.000 0.265 23 M C 2.353 178.648 176.300 -0.009 0.000 1.068 23 M CA 1.056 56.353 55.300 -0.006 0.000 1.118 23 M CB -0.061 32.535 32.600 -0.007 0.000 1.395 23 M HN 0.050 nan 8.290 nan 0.000 0.435 24 K N 0.865 121.260 120.400 -0.008 0.000 2.103 24 K HA -0.082 4.238 4.320 0.000 0.000 0.204 24 K C 1.645 178.240 176.600 -0.008 0.000 1.052 24 K CA 1.147 57.428 56.287 -0.009 0.000 0.945 24 K CB 0.005 32.501 32.500 -0.006 0.000 0.722 24 K HN 0.306 nan 8.250 nan 0.000 0.443 25 I N 0.736 121.303 120.570 -0.005 0.000 2.202 25 I HA -0.232 3.938 4.170 0.000 0.000 0.242 25 I C 2.049 178.165 176.117 -0.002 0.000 1.091 25 I CA 0.731 62.029 61.300 -0.003 0.000 1.368 25 I CB -0.005 37.994 38.000 -0.001 0.000 1.058 25 I HN -0.094 nan 8.210 nan 0.000 0.410 26 V N 0.967 120.881 119.914 -0.001 0.000 2.913 26 V HA -0.145 3.975 4.120 0.000 0.000 0.260 26 V C 1.899 177.994 176.094 0.001 0.000 1.098 26 V CA 1.499 63.800 62.300 0.003 0.000 1.121 26 V CB -0.811 31.015 31.823 0.005 0.000 0.714 26 V HN 0.483 nan 8.190 nan 0.000 0.487 27 A N -1.300 121.515 122.820 -0.010 0.000 2.532 27 A HA 0.337 4.657 4.320 0.000 0.000 0.273 27 A C 1.779 179.351 177.584 -0.021 0.000 1.342 27 A CA 0.585 52.608 52.037 -0.023 0.000 0.929 27 A CB 0.006 18.982 19.000 -0.040 0.000 1.051 27 A HN 0.400 nan 8.150 nan 0.000 0.521 28 S N -1.472 114.223 115.700 -0.008 0.000 2.593 28 S HA -0.027 4.443 4.470 0.000 0.000 0.235 28 S C 1.895 176.497 174.600 0.002 0.000 1.059 28 S CA 0.780 58.977 58.200 -0.005 0.000 0.953 28 S CB 0.207 63.404 63.200 -0.003 0.000 0.897 28 S HN 0.795 nan 8.310 nan 0.000 0.507 29 T N 0.469 115.027 114.554 0.007 0.000 3.088 29 T HA 0.152 4.502 4.350 0.000 0.000 0.259 29 T C 1.116 175.830 174.700 0.023 0.000 1.122 29 T CA 0.284 62.392 62.100 0.013 0.000 1.095 29 T CB -0.149 68.727 68.868 0.013 0.000 0.930 29 T HN 0.142 nan 8.240 nan 0.000 0.508 30 R N 0.268 120.783 120.500 0.025 0.000 2.586 30 R HA 0.479 4.819 4.340 0.000 0.000 0.306 30 R C 0.697 177.017 176.300 0.032 0.000 1.079 30 R CA -0.115 56.014 56.100 0.050 0.000 1.083 30 R CB -0.023 30.319 30.300 0.069 0.000 1.306 30 R HN 0.341 nan 8.270 nan 0.000 0.567 31 L N -0.914 120.320 121.223 0.017 0.000 2.693 31 L HA 0.220 4.560 4.340 0.000 0.000 0.235 31 L C 1.221 178.105 176.870 0.022 0.000 1.127 31 L CA 0.311 55.158 54.840 0.012 0.000 0.914 31 L CB 0.673 42.732 42.059 -0.001 0.000 1.193 31 L HN 0.125 nan 8.230 nan 0.000 0.502 32 S N -0.726 114.990 115.700 0.028 0.000 2.566 32 S HA 0.024 4.494 4.470 0.000 0.000 0.234 32 S C 1.720 176.339 174.600 0.032 0.000 1.075 32 S CA 0.206 58.421 58.200 0.025 0.000 0.926 32 S CB 0.441 63.652 63.200 0.018 0.000 0.811 32 S HN 0.098 nan 8.310 nan 0.000 0.518 33 K N 1.737 122.163 120.400 0.044 0.000 2.365 33 K HA 0.236 4.556 4.320 0.000 0.000 0.199 33 K C 1.169 177.812 176.600 0.072 0.000 1.045 33 K CA 0.829 57.144 56.287 0.047 0.000 0.962 33 K CB 0.002 32.533 32.500 0.051 0.000 0.759 33 K HN 0.287 nan 8.250 nan 0.000 0.469 34 A N -0.642 122.241 122.820 0.104 0.000 2.469 34 A HA 0.176 4.496 4.320 0.000 0.000 0.245 34 A C 1.119 178.754 177.584 0.085 0.000 1.221 34 A CA -0.155 51.972 52.037 0.150 0.000 0.946 34 A CB 0.267 19.424 19.000 0.262 0.000 1.049 34 A HN 0.076 nan 8.150 nan 0.000 0.529 35 E N 0.028 120.259 120.200 0.052 0.000 2.389 35 E HA 0.065 4.415 4.350 0.000 0.000 0.199 35 E C 1.134 177.749 176.600 0.025 0.000 0.978 35 E CA 0.359 56.780 56.400 0.034 0.000 0.912 35 E CB 0.223 29.937 29.700 0.025 0.000 0.907 35 E HN 0.554 nan 8.360 nan 0.000 0.494 36 K N 0.555 120.968 120.400 0.023 0.000 2.262 36 K HA 0.135 4.455 4.320 0.000 0.000 0.200 36 K C 1.928 178.532 176.600 0.007 0.000 1.049 36 K CA 0.684 56.979 56.287 0.013 0.000 0.979 36 K CB 0.277 32.782 32.500 0.010 0.000 0.773 36 K HN -0.066 nan 8.250 nan 0.000 0.474 37 A N 1.484 124.310 122.820 0.011 0.000 2.067 37 A HA -0.080 4.240 4.320 0.000 0.000 0.217 37 A C 1.947 179.530 177.584 -0.002 0.000 1.156 37 A CA 1.019 53.054 52.037 -0.004 0.000 0.683 37 A CB -0.088 18.904 19.000 -0.012 0.000 0.808 37 A HN 0.114 nan 8.150 nan 0.000 0.455 38 K N -0.211 120.198 120.400 0.015 0.000 2.076 38 K HA 0.006 4.326 4.320 0.000 0.000 0.204 38 K C 1.650 178.252 176.600 0.003 0.000 1.051 38 K CA 0.931 57.226 56.287 0.013 0.000 0.949 38 K CB -0.134 32.384 32.500 0.030 0.000 0.726 38 K HN 0.326 nan 8.250 nan 0.000 0.443 39 I N 1.210 121.785 120.570 0.007 0.000 2.226 39 I HA -0.192 3.978 4.170 0.000 0.000 0.245 39 I C 1.967 178.084 176.117 0.001 0.000 1.100 39 I CA 1.371 62.675 61.300 0.006 0.000 1.374 39 I CB -0.891 37.114 38.000 0.009 0.000 1.057 39 I HN 0.089 nan 8.210 nan 0.000 0.413 40 S N 0.499 116.197 115.700 -0.004 0.000 2.496 40 S HA 0.141 4.612 4.470 0.000 0.000 0.224 40 S C 2.048 176.638 174.600 -0.016 0.000 0.996 40 S CA 0.738 58.933 58.200 -0.007 0.000 0.927 40 S CB 0.137 63.331 63.200 -0.010 0.000 0.774 40 S HN 0.499 nan 8.310 nan 0.000 0.524 41 A N 1.307 124.111 122.820 -0.025 0.000 2.021 41 A HA 0.140 4.460 4.320 0.000 0.000 0.216 41 A C 1.984 179.547 177.584 -0.035 0.000 1.163 41 A CA 0.799 52.811 52.037 -0.042 0.000 0.676 41 A CB -0.063 18.900 19.000 -0.061 0.000 0.818 41 A HN 0.294 nan 8.150 nan 0.000 0.453 42 K N -0.638 119.750 120.400 -0.020 0.000 2.284 42 K HA 0.079 4.400 4.320 0.000 0.000 0.198 42 K C 1.102 177.706 176.600 0.008 0.000 1.048 42 K CA 0.219 56.501 56.287 -0.009 0.000 0.987 42 K CB 0.112 32.609 32.500 -0.005 0.000 0.800 42 K HN 0.069 nan 8.250 nan 0.000 0.486 43 K N 0.604 121.009 120.400 0.008 0.000 2.555 43 K HA 0.013 4.333 4.320 0.000 0.000 0.193 43 K C 1.385 177.999 176.600 0.023 0.000 1.032 43 K CA 0.553 56.850 56.287 0.017 0.000 1.004 43 K CB 0.169 32.677 32.500 0.013 0.000 0.804 43 K HN 0.205 nan 8.250 nan 0.000 0.496 44 M N -0.113 119.500 119.600 0.021 0.000 2.337 44 M HA 0.008 4.488 4.480 0.000 0.000 0.256 44 M C -0.107 176.228 176.300 0.058 0.000 1.075 44 M CA 0.454 55.776 55.300 0.035 0.000 1.024 44 M CB 0.618 33.229 32.600 0.018 0.000 1.429 44 M HN -0.182 nan 8.290 nan 0.000 0.497 45 D N 0.996 121.425 120.400 0.047 0.000 2.328 45 D HA -0.011 4.629 4.640 0.000 0.000 0.226 45 D C 0.983 177.333 176.300 0.085 0.000 1.066 45 D CA 0.596 54.638 54.000 0.069 0.000 0.861 45 D CB 0.341 41.161 40.800 0.034 0.000 0.912 45 D HN 0.408 nan 8.370 nan 0.000 0.521 46 E N -0.713 119.531 120.200 0.073 0.000 2.489 46 E HA 0.227 4.577 4.350 0.000 0.000 0.204 46 E C 1.201 177.849 176.600 0.079 0.000 1.006 46 E CA 0.025 56.467 56.400 0.070 0.000 0.936 46 E CB 0.964 30.694 29.700 0.049 0.000 1.002 46 E HN 0.163 nan 8.360 nan 0.000 0.488 47 A N 1.145 124.019 122.820 0.089 0.000 2.011 47 A HA 0.076 4.396 4.320 0.000 0.000 0.204 47 A C 1.992 179.644 177.584 0.114 0.000 1.520 47 A CA 0.229 52.317 52.037 0.085 0.000 0.819 47 A CB 0.124 19.163 19.000 0.065 0.000 1.087 47 A HN 0.047 nan 8.150 nan 0.000 0.526 48 E N -0.497 119.794 120.200 0.151 0.000 2.112 48 E HA -0.075 4.275 4.350 0.000 0.000 0.190 48 E C 1.375 178.173 176.600 0.329 0.000 0.979 48 E CA 0.543 57.067 56.400 0.207 0.000 0.814 48 E CB 0.071 29.942 29.700 0.285 0.000 0.762 48 E HN 0.477 nan 8.360 nan 0.000 0.460 49 Q N 0.317 120.316 119.800 0.331 0.000 2.320 49 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 49 Q C 1.669 177.861 176.000 0.320 0.000 0.910 49 Q CA -0.059 56.002 55.803 0.430 0.000 0.946 49 Q CB 0.558 29.442 28.738 0.243 0.000 1.062 49 Q HN 0.237 nan 8.270 nan 0.000 0.503 50 L N -0.688 120.675 121.223 0.234 0.000 2.209 50 L HA -0.004 4.337 4.340 0.000 0.000 0.207 50 L C 1.794 178.767 176.870 0.172 0.000 1.094 50 L CA 1.006 55.948 54.840 0.169 0.000 0.790 50 L CB -0.314 41.820 42.059 0.125 0.000 0.932 50 L HN 0.142 nan 8.230 nan 0.000 0.447 51 F N -1.086 118.876 119.950 0.020 0.000 2.146 51 F HA -0.279 4.248 4.527 0.000 0.000 0.298 51 F C 1.979 177.731 175.800 -0.080 0.000 1.096 51 F CA 1.541 59.488 58.000 -0.089 0.000 1.275 51 F CB -0.249 38.619 39.000 -0.220 0.000 1.008 51 F HN 0.105 nan 8.300 nan 0.000 0.480 52 Y N 0.238 120.534 120.300 -0.007 0.000 2.256 52 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 52 Y C 2.453 178.255 175.900 -0.163 0.000 1.155 52 Y CA 1.541 59.579 58.100 -0.104 0.000 1.203 52 Y CB -0.616 37.925 38.460 0.135 0.000 0.980 52 Y HN -0.006 nan 8.280 nan 0.000 0.530 53 K N 0.341 120.778 120.400 0.062 0.000 2.186 53 K HA -0.072 4.248 4.320 0.000 0.000 0.202 53 K C 1.380 177.939 176.600 -0.069 0.000 1.052 53 K CA 0.561 56.856 56.287 0.014 0.000 0.965 53 K CB -0.132 32.402 32.500 0.057 0.000 0.746 53 K HN 0.368 nan 8.250 nan 0.000 0.457 54 N N 0.551 119.174 118.700 -0.128 0.000 2.216 54 N HA -0.096 4.644 4.740 0.000 0.000 0.183 54 N C 1.277 176.636 175.510 -0.251 0.000 1.017 54 N CA 1.117 54.073 53.050 -0.157 0.000 0.861 54 N CB 0.167 38.579 38.487 -0.126 0.000 0.986 54 N HN 0.155 nan 8.380 nan 0.000 0.428 55 A N 0.440 122.993 122.820 -0.445 0.000 2.348 55 A HA 0.346 4.666 4.320 0.000 0.000 0.224 55 A C 0.708 178.119 177.584 -0.288 0.000 1.227 55 A CA 0.968 52.726 52.037 -0.465 0.000 0.885 55 A CB -0.337 18.119 19.000 -0.908 0.000 0.933 55 A HN 0.315 nan 8.150 nan 0.000 0.506 56 E N -1.844 118.232 120.200 -0.207 0.000 2.252 56 E HA -0.231 4.119 4.350 0.000 0.000 0.218 56 E C 0.851 177.339 176.600 -0.186 0.000 1.253 56 E CA 1.891 58.206 56.400 -0.142 0.000 0.705 56 E CB -2.812 26.825 29.700 -0.106 0.000 1.172 56 E HN 1.640 nan 8.360 nan 0.000 0.369 57 T N -1.503 112.910 114.554 -0.236 0.000 3.155 57 T HA 0.433 4.783 4.350 0.000 0.000 0.264 57 T C 1.517 175.745 174.700 -0.786 0.000 1.160 57 T CA 2.377 64.213 62.100 -0.440 0.000 1.075 57 T CB -0.477 68.194 68.868 -0.330 0.000 0.921 57 T HN 1.646 nan 8.240 nan 0.000 0.533 72 E N 0.885 121.264 120.200 0.297 0.000 2.369 72 E HA 0.785 5.135 4.350 0.000 0.000 0.270 72 E C -1.518 175.169 176.600 0.145 0.000 0.909 72 E CA -1.058 55.489 56.400 0.244 0.000 0.775 72 E CB 1.715 31.501 29.700 0.143 0.000 1.270 72 E HN 0.590 nan 8.360 nan 0.000 0.445 73 L N 4.829 126.007 121.223 -0.074 0.000 2.433 73 L HA 0.456 4.796 4.340 0.000 0.000 0.256 73 L C -1.434 175.371 176.870 -0.109 0.000 1.063 73 L CA -0.115 54.522 54.840 -0.337 0.000 0.922 73 L CB 0.635 42.203 42.059 -0.819 0.000 1.238 73 L HN 0.512 nan 8.230 nan 0.000 0.466 74 I N 3.831 124.385 120.570 -0.027 0.000 2.471 74 I HA 0.219 4.389 4.170 0.000 0.000 0.286 74 I C -0.241 175.887 176.117 0.018 0.000 1.079 74 I CA -0.183 61.156 61.300 0.064 0.000 1.398 74 I CB 1.131 39.145 38.000 0.023 0.000 1.403 74 I HN 0.202 nan 8.210 nan 0.000 0.530 75 V N 6.575 126.535 119.914 0.077 0.000 2.435 75 V HA 0.673 4.793 4.120 0.000 0.000 0.290 75 V C 0.221 176.389 176.094 0.123 0.000 1.030 75 V CA -0.541 61.788 62.300 0.049 0.000 0.881 75 V CB 1.463 33.297 31.823 0.019 0.000 0.983 75 V HN 0.816 nan 8.190 nan 0.000 0.445 76 A N 6.065 128.926 122.820 0.067 0.000 2.330 76 A HA 0.887 5.207 4.320 0.000 0.000 0.313 76 A C -0.907 176.714 177.584 0.061 0.000 1.124 76 A CA -0.463 51.630 52.037 0.093 0.000 0.774 76 A CB 0.827 19.823 19.000 -0.007 0.000 1.198 76 A HN 0.768 nan 8.150 nan 0.000 0.465 77 I N 3.059 123.680 120.570 0.085 0.000 2.410 77 I HA 0.424 4.594 4.170 0.000 0.000 0.286 77 I C 0.828 176.953 176.117 0.014 0.000 1.009 77 I CA -0.099 61.231 61.300 0.049 0.000 1.111 77 I CB 2.242 40.278 38.000 0.060 0.000 1.262 77 I HN 0.934 nan 8.210 nan 0.000 0.443 78 T N 1.390 115.924 114.554 -0.033 0.000 2.412 78 T HA 0.663 5.013 4.350 0.000 0.000 0.202 78 T C 0.270 174.952 174.700 -0.029 0.000 0.848 78 T CA -0.037 61.989 62.100 -0.123 0.000 1.196 78 T CB 1.163 69.798 68.868 -0.389 0.000 2.323 78 T HN 0.515 nan 8.240 nan 0.000 0.482 79 S N -0.721 114.989 115.700 0.016 0.000 2.998 79 S HA 0.556 5.026 4.470 0.000 0.000 0.323 79 S C -0.295 174.416 174.600 0.185 0.000 1.141 79 S CA -0.541 57.730 58.200 0.118 0.000 0.873 79 S CB 0.991 64.275 63.200 0.140 0.000 1.315 79 S HN 0.533 nan 8.310 nan 0.000 0.637 80 D N 0.542 121.023 120.400 0.135 0.000 2.324 80 D HA 0.236 4.877 4.640 0.000 0.000 0.212 80 D C -0.177 176.157 176.300 0.056 0.000 0.984 80 D CA 0.686 54.739 54.000 0.089 0.000 0.885 80 D CB 0.070 40.900 40.800 0.050 0.000 0.996 80 D HN 0.442 nan 8.370 nan 0.000 0.505 81 K N 0.803 121.244 120.400 0.070 0.000 2.249 81 K HA 0.454 4.774 4.320 0.000 0.000 0.280 81 K C 0.800 177.354 176.600 -0.076 0.000 1.033 81 K CA -0.426 55.866 56.287 0.009 0.000 0.946 81 K CB 1.763 34.281 32.500 0.031 0.000 1.005 81 K HN -0.096 nan 8.250 nan 0.000 0.469 82 G N 1.557 110.270 108.800 -0.146 0.000 2.735 82 G HA2 0.198 4.158 3.960 0.000 0.000 0.192 82 G HA3 0.198 4.158 3.960 0.000 0.000 0.192 82 G C -0.067 174.773 174.900 -0.100 0.000 1.547 82 G CA -0.817 44.147 45.100 -0.228 0.000 1.080 82 G HN 0.716 nan 8.290 nan 0.000 0.569 83 L N -1.389 119.788 121.223 -0.077 0.000 3.660 83 L HA -0.244 4.096 4.340 0.000 0.000 0.440 83 L C 0.996 177.852 176.870 -0.024 0.000 1.262 83 L CA 0.141 54.958 54.840 -0.038 0.000 0.837 83 L CB -2.403 39.638 42.059 -0.030 0.000 1.689 83 L HN 0.654 nan 8.230 nan 0.000 0.890 84 C N -4.260 115.032 119.300 -0.013 0.000 4.304 84 C HA 0.770 5.230 4.460 0.000 0.000 0.455 84 C C 1.380 176.369 174.990 -0.003 0.000 1.625 84 C CA 0.087 59.097 59.018 -0.013 0.000 2.132 84 C CB 0.245 27.977 27.740 -0.014 0.000 3.225 84 C HN 1.399 nan 8.230 nan 0.000 0.669 85 G N 1.883 110.698 108.800 0.026 0.000 2.295 85 G HA2 0.079 4.039 3.960 0.000 0.000 0.195 85 G HA3 0.079 4.039 3.960 0.000 0.000 0.195 85 G C 0.188 175.143 174.900 0.091 0.000 1.269 85 G CA 0.294 45.426 45.100 0.052 0.000 1.170 85 G HN 1.010 nan 8.290 nan 0.000 0.511 86 S N 0.791 116.570 115.700 0.133 0.000 2.763 86 S HA 0.326 4.796 4.470 0.000 0.000 0.237 86 S C 1.949 176.673 174.600 0.206 0.000 0.966 86 S CA 0.339 58.640 58.200 0.168 0.000 1.017 86 S CB 0.057 63.354 63.200 0.162 0.000 0.780 86 S HN 0.568 nan 8.310 nan 0.000 0.476 87 I N 1.819 122.442 120.570 0.089 0.000 2.335 87 I HA -0.176 3.994 4.170 0.000 0.000 0.251 87 I C 1.426 177.493 176.117 -0.084 0.000 1.129 87 I CA 1.553 62.786 61.300 -0.111 0.000 1.402 87 I CB -1.145 36.690 38.000 -0.276 0.000 1.069 87 I HN 0.432 nan 8.210 nan 0.000 0.424 88 H N -0.667 118.408 119.070 0.009 0.000 2.529 88 H HA 0.107 4.663 4.556 0.000 0.000 0.277 88 H C 1.746 177.094 175.328 0.033 0.000 1.004 88 H CA 0.654 56.713 56.048 0.017 0.000 1.167 88 H CB 0.246 30.011 29.762 0.005 0.000 1.445 88 H HN 0.318 nan 8.280 nan 0.000 0.554 89 S N -1.724 114.064 115.700 0.146 0.000 2.653 89 S HA 0.027 4.497 4.470 0.000 0.000 0.259 89 S C 1.528 176.184 174.600 0.093 0.000 1.076 89 S CA -0.364 57.898 58.200 0.104 0.000 1.051 89 S CB 0.453 63.708 63.200 0.091 0.000 0.994 89 S HN 0.203 nan 8.310 nan 0.000 0.552 90 Q N 0.589 120.472 119.800 0.139 0.000 2.096 90 Q HA 0.146 4.486 4.340 0.000 0.000 0.197 90 Q C 2.024 178.090 176.000 0.111 0.000 0.964 90 Q CA 1.341 57.224 55.803 0.133 0.000 0.838 90 Q CB -0.248 28.627 28.738 0.228 0.000 0.906 90 Q HN 0.491 nan 8.270 nan 0.000 0.444 91 L N 0.752 122.053 121.223 0.130 0.000 2.027 91 L HA -0.059 4.281 4.340 0.000 0.000 0.206 91 L C 2.240 179.128 176.870 0.030 0.000 1.074 91 L CA 1.863 56.759 54.840 0.094 0.000 0.745 91 L CB -0.666 41.437 42.059 0.072 0.000 0.898 91 L HN 0.107 nan 8.230 nan 0.000 0.433 92 A N -0.686 122.144 122.820 0.016 0.000 1.948 92 A HA -0.281 4.039 4.320 0.000 0.000 0.220 92 A C 2.355 179.915 177.584 -0.040 0.000 1.177 92 A CA 2.176 54.203 52.037 -0.017 0.000 0.636 92 A CB -0.576 18.438 19.000 0.024 0.000 0.815 92 A HN 0.521 nan 8.150 nan 0.000 0.449 93 K N -0.761 119.637 120.400 -0.004 0.000 2.155 93 K HA 0.084 4.404 4.320 0.000 0.000 0.203 93 K C 2.240 178.825 176.600 -0.025 0.000 1.052 93 K CA 0.784 57.066 56.287 -0.008 0.000 0.948 93 K CB -0.217 32.294 32.500 0.018 0.000 0.728 93 K HN 0.450 nan 8.250 nan 0.000 0.448 94 A N 0.915 123.733 122.820 -0.004 0.000 1.972 94 A HA -0.099 4.221 4.320 0.000 0.000 0.219 94 A C 2.124 179.652 177.584 -0.094 0.000 1.169 94 A CA 1.202 53.271 52.037 0.052 0.000 0.635 94 A CB -0.391 18.720 19.000 0.186 0.000 0.810 94 A HN 0.081 nan 8.150 nan 0.000 0.446 95 V N -0.307 119.396 119.914 -0.352 0.000 3.141 95 V HA -0.141 3.979 4.120 0.000 0.000 0.265 95 V C 2.336 178.183 176.094 -0.411 0.000 1.126 95 V CA 1.713 63.637 62.300 -0.627 0.000 1.141 95 V CB -0.939 30.515 31.823 -0.616 0.000 0.743 95 V HN 0.522 nan 8.190 nan 0.000 0.492 96 R N -0.049 120.281 120.500 -0.283 0.000 2.146 96 R HA 0.180 4.520 4.340 0.000 0.000 0.206 96 R C 2.400 178.639 176.300 -0.101 0.000 1.049 96 R CA 0.338 56.271 56.100 -0.279 0.000 1.029 96 R CB -0.089 30.123 30.300 -0.147 0.000 0.949 96 R HN 0.394 nan 8.270 nan 0.000 0.471 97 R N -0.383 120.097 120.500 -0.033 0.000 2.127 97 R HA -0.014 4.326 4.340 0.000 0.000 0.217 97 R C 1.195 177.529 176.300 0.057 0.000 1.074 97 R CA 0.863 56.976 56.100 0.021 0.000 0.991 97 R CB -0.077 30.247 30.300 0.039 0.000 0.895 97 R HN 0.226 nan 8.270 nan 0.000 0.450 98 H N -0.244 118.826 119.070 0.000 0.000 2.538 98 H HA 0.156 4.712 4.556 0.000 0.000 0.286 98 H C 0.845 176.169 175.328 -0.006 0.000 1.035 98 H CA 0.094 56.177 56.048 0.058 0.000 1.169 98 H CB 0.373 30.274 29.762 0.232 0.000 1.417 98 H HN -0.012 nan 8.280 nan 0.000 0.567 99 L N -0.796 120.393 121.223 -0.056 0.000 2.858 99 L HA 0.226 4.566 4.340 0.000 0.000 0.251 99 L C 1.228 178.067 176.870 -0.053 0.000 1.149 99 L CA 0.200 54.983 54.840 -0.095 0.000 0.955 99 L CB 0.161 42.102 42.059 -0.198 0.000 1.289 99 L HN 0.221 nan 8.230 nan 0.000 0.542 100 N N -0.030 118.645 118.700 -0.042 0.000 2.354 100 N HA -0.122 4.619 4.740 0.000 0.000 0.179 100 N C 0.865 176.352 175.510 -0.039 0.000 1.021 100 N CA 1.036 54.076 53.050 -0.016 0.000 0.887 100 N CB 0.214 38.701 38.487 -0.001 0.000 0.974 100 N HN 0.381 nan 8.380 nan 0.000 0.437 101 D N 0.545 120.890 120.400 -0.091 0.000 2.084 101 D HA -0.105 4.535 4.640 0.000 0.000 0.196 101 D C 0.758 177.017 176.300 -0.068 0.000 0.985 101 D CA 1.184 55.121 54.000 -0.105 0.000 0.826 101 D CB 0.171 40.845 40.800 -0.209 0.000 0.978 101 D HN 0.230 nan 8.370 nan 0.000 0.456 102 Q N 0.896 120.654 119.800 -0.070 0.000 2.464 102 Q HA 0.247 4.587 4.340 0.000 0.000 0.256 102 Q C -2.745 173.251 176.000 -0.006 0.000 1.020 102 Q CA -1.857 53.932 55.803 -0.023 0.000 0.716 102 Q CB 2.438 31.171 28.738 -0.008 0.000 1.230 102 Q HN -0.029 nan 8.270 nan 0.000 0.494 103 P HA 0.103 nan 4.420 nan 0.000 0.276 103 P C -0.366 176.961 177.300 0.046 0.000 1.261 103 P CA 0.138 63.263 63.100 0.041 0.000 0.800 103 P CB 0.594 32.329 31.700 0.058 0.000 1.066 104 N N -3.039 115.700 118.700 0.065 0.000 2.878 104 N HA -0.189 4.551 4.740 0.000 0.000 0.247 104 N C -0.675 174.876 175.510 0.069 0.000 1.021 104 N CA 1.207 54.295 53.050 0.064 0.000 0.873 104 N CB -2.605 35.912 38.487 0.051 0.000 1.128 104 N HN 0.581 nan 8.380 nan 0.000 0.571 105 A N -0.277 122.580 122.820 0.062 0.000 2.371 105 A HA 0.449 4.769 4.320 0.000 0.000 0.257 105 A C -0.113 177.514 177.584 0.072 0.000 1.089 105 A CA 0.079 52.165 52.037 0.080 0.000 0.794 105 A CB 0.330 19.366 19.000 0.061 0.000 1.029 105 A HN 0.324 nan 8.150 nan 0.000 0.488 106 D N 1.291 121.758 120.400 0.113 0.000 2.312 106 D HA 0.437 5.077 4.640 0.000 0.000 0.252 106 D C 0.003 176.291 176.300 -0.020 0.000 1.150 106 D CA 0.517 54.565 54.000 0.080 0.000 0.870 106 D CB 0.860 41.780 40.800 0.200 0.000 1.153 106 D HN 0.511 nan 8.370 nan 0.000 0.457 107 I N -1.205 119.355 120.570 -0.017 0.000 2.474 107 I HA 0.594 4.764 4.170 0.000 0.000 0.294 107 I C -0.681 175.417 176.117 -0.032 0.000 1.005 107 I CA -1.105 60.169 61.300 -0.044 0.000 1.113 107 I CB 1.927 39.889 38.000 -0.064 0.000 1.289 107 I HN -0.107 nan 8.210 nan 0.000 0.436 108 V N 3.450 123.342 119.914 -0.037 0.000 2.459 108 V HA 0.572 4.692 4.120 0.000 0.000 0.295 108 V C 0.260 176.347 176.094 -0.012 0.000 1.029 108 V CA -0.366 61.921 62.300 -0.022 0.000 0.874 108 V CB 1.667 33.473 31.823 -0.028 0.000 0.985 108 V HN 0.924 nan 8.190 nan 0.000 0.438 109 T N 2.365 116.916 114.554 -0.004 0.000 2.786 109 T HA 0.779 5.129 4.350 0.000 0.000 0.283 109 T C -0.737 173.968 174.700 0.009 0.000 0.992 109 T CA -0.383 61.719 62.100 0.003 0.000 0.954 109 T CB 0.919 69.791 68.868 0.007 0.000 0.934 109 T HN 0.367 nan 8.240 nan 0.000 0.440 110 I N 3.040 123.617 120.570 0.012 0.000 2.354 110 I HA 0.661 4.831 4.170 0.000 0.000 0.286 110 I C 0.644 176.774 176.117 0.021 0.000 1.007 110 I CA -0.108 61.199 61.300 0.011 0.000 1.167 110 I CB 1.145 39.147 38.000 0.003 0.000 1.320 110 I HN 1.211 nan 8.210 nan 0.000 0.458 111 G N 4.305 113.123 108.800 0.030 0.000 2.885 111 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 111 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 111 G C -0.210 174.730 174.900 0.066 0.000 1.216 111 G CA -0.806 44.326 45.100 0.054 0.000 0.790 111 G HN 0.559 nan 8.290 nan 0.000 0.631 112 D N 0.360 120.803 120.400 0.072 0.000 2.224 112 D HA -0.028 4.612 4.640 0.000 0.000 0.205 112 D C 2.335 178.676 176.300 0.068 0.000 0.965 112 D CA 0.838 54.871 54.000 0.055 0.000 0.852 112 D CB 0.259 41.080 40.800 0.035 0.000 0.947 112 D HN 0.409 nan 8.370 nan 0.000 0.494 113 K N 0.579 121.053 120.400 0.124 0.000 2.076 113 K HA 0.001 4.321 4.320 0.000 0.000 0.204 113 K C 2.288 178.988 176.600 0.165 0.000 1.051 113 K CA 0.034 56.396 56.287 0.126 0.000 0.949 113 K CB -0.316 32.208 32.500 0.041 0.000 0.726 113 K HN 0.214 nan 8.250 nan 0.000 0.443 114 I N 1.930 122.620 120.570 0.200 0.000 2.423 114 I HA -0.310 3.860 4.170 0.000 0.000 0.254 114 I C 2.505 178.656 176.117 0.057 0.000 1.151 114 I CA 1.324 62.685 61.300 0.101 0.000 1.421 114 I CB 0.017 38.040 38.000 0.040 0.000 1.079 114 I HN 0.143 nan 8.210 nan 0.000 0.431 115 K N 0.976 121.408 120.400 0.054 0.000 1.963 115 K HA -0.175 4.145 4.320 0.000 0.000 0.216 115 K C 1.330 177.951 176.600 0.035 0.000 1.045 115 K CA 1.947 58.255 56.287 0.036 0.000 0.954 115 K CB -0.301 32.218 32.500 0.032 0.000 0.732 115 K HN 0.243 nan 8.250 nan 0.000 0.442 127 K N 2.379 122.793 120.400 0.023 0.000 2.367 127 K HA 0.474 4.794 4.320 0.000 0.000 0.198 127 K C -0.470 176.145 176.600 0.026 0.000 1.132 127 K CA 0.497 56.803 56.287 0.032 0.000 0.941 127 K CB 1.012 33.538 32.500 0.044 0.000 1.052 127 K HN 0.451 nan 8.250 nan 0.000 0.507 128 L N 0.300 121.533 121.223 0.015 0.000 2.543 128 L HA 0.412 4.752 4.340 0.000 0.000 0.265 128 L C -1.540 175.335 176.870 0.008 0.000 0.945 128 L CA -0.272 54.575 54.840 0.013 0.000 0.869 128 L CB 2.274 44.341 42.059 0.013 0.000 1.294 128 L HN -0.065 nan 8.230 nan 0.000 0.405 129 S N 4.760 120.466 115.700 0.011 0.000 2.473 129 S HA 0.877 5.347 4.470 0.000 0.000 0.307 129 S C -0.985 173.621 174.600 0.009 0.000 1.094 129 S CA -0.356 57.850 58.200 0.011 0.000 1.070 129 S CB 0.841 64.049 63.200 0.014 0.000 1.019 129 S HN 0.554 nan 8.310 nan 0.000 0.480 130 I N 4.211 124.786 120.570 0.008 0.000 2.865 130 I HA 0.602 4.772 4.170 0.000 0.000 0.302 130 I C -0.762 175.359 176.117 0.008 0.000 1.140 130 I CA -0.372 60.931 61.300 0.005 0.000 1.021 130 I CB 2.472 40.472 38.000 -0.000 0.000 1.233 130 I HN 0.908 nan 8.210 nan 0.000 0.427 131 N N 2.472 121.176 118.700 0.006 0.000 2.831 131 N HA 0.785 5.525 4.740 0.000 0.000 0.276 131 N C 0.008 175.521 175.510 0.005 0.000 1.416 131 N CA -0.272 52.784 53.050 0.010 0.000 0.799 131 N CB 1.558 40.053 38.487 0.014 0.000 1.554 131 N HN 0.845 nan 8.380 nan 0.000 0.541 132 G N -1.405 107.399 108.800 0.008 0.000 2.134 132 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 132 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 132 G C 0.345 175.242 174.900 -0.004 0.000 0.993 132 G CA 0.523 45.624 45.100 0.002 0.000 0.669 132 G HN 0.839 nan 8.290 nan 0.000 0.519 133 I N -2.186 118.383 120.570 -0.002 0.000 2.681 133 I HA 0.504 4.674 4.170 0.000 0.000 0.247 133 I C 2.656 178.766 176.117 -0.012 0.000 1.091 133 I CA 1.402 62.692 61.300 -0.018 0.000 1.442 133 I CB -1.186 36.800 38.000 -0.024 0.000 1.219 133 I HN 0.123 nan 8.210 nan 0.000 0.451 134 G N 1.413 110.230 108.800 0.028 0.000 2.681 134 G HA2 -0.436 3.524 3.960 0.000 0.000 0.224 134 G HA3 -0.436 3.524 3.960 0.000 0.000 0.224 134 G C 1.641 176.594 174.900 0.088 0.000 1.100 134 G CA 1.838 46.986 45.100 0.079 0.000 0.743 134 G HN 0.496 nan 8.290 nan 0.000 0.612 135 K N 0.570 120.995 120.400 0.042 0.000 1.977 135 K HA -0.103 4.217 4.320 0.000 0.000 0.218 135 K C 1.052 177.662 176.600 0.018 0.000 1.051 135 K CA 1.625 57.936 56.287 0.040 0.000 0.953 135 K CB -0.260 32.249 32.500 0.015 0.000 0.727 135 K HN 0.379 nan 8.250 nan 0.000 0.445 136 D N -0.611 119.756 120.400 -0.056 0.000 2.356 136 D HA 0.222 4.862 4.640 0.000 0.000 0.258 136 D C -0.505 175.603 176.300 -0.319 0.000 1.279 136 D CA 0.425 54.354 54.000 -0.117 0.000 1.016 136 D CB 0.351 41.086 40.800 -0.109 0.000 1.107 136 D HN 0.422 nan 8.370 nan 0.000 0.544 137 A N 0.329 122.943 122.820 -0.344 0.000 2.302 137 A HA 0.471 4.791 4.320 0.000 0.000 0.285 137 A C -2.224 175.124 177.584 -0.393 0.000 1.105 137 A CA -1.190 50.510 52.037 -0.563 0.000 0.816 137 A CB 0.069 18.892 19.000 -0.294 0.000 1.067 137 A HN 0.403 nan 8.150 nan 0.000 0.489 138 P HA 0.133 nan 4.420 nan 0.000 0.269 138 P C 0.071 177.276 177.300 -0.159 0.000 1.252 138 P CA 0.345 63.304 63.100 -0.235 0.000 0.780 138 P CB 0.178 31.761 31.700 -0.195 0.000 0.829 139 T N -1.509 112.966 114.554 -0.131 0.000 2.897 139 T HA 0.512 4.862 4.350 0.000 0.000 0.278 139 T C 1.463 176.105 174.700 -0.097 0.000 0.981 139 T CA -0.451 61.587 62.100 -0.102 0.000 0.973 139 T CB 0.263 69.079 68.868 -0.086 0.000 1.092 139 T HN 0.177 nan 8.240 nan 0.000 0.543 140 F N -0.219 119.678 119.950 -0.088 0.000 2.128 140 F HA 0.056 4.583 4.527 0.000 0.000 0.295 140 F C 2.754 178.502 175.800 -0.088 0.000 1.100 140 F CA 1.708 59.651 58.000 -0.095 0.000 1.260 140 F CB -1.667 37.280 39.000 -0.088 0.000 1.009 140 F HN 0.757 nan 8.300 nan 0.000 0.476 141 Q N -0.267 119.491 119.800 -0.071 0.000 2.112 141 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 141 Q C 1.939 177.902 176.000 -0.062 0.000 0.987 141 Q CA 2.243 58.010 55.803 -0.060 0.000 0.858 141 Q CB -0.685 28.024 28.738 -0.048 0.000 0.905 141 Q HN 0.787 nan 8.270 nan 0.000 0.420 142 E N -1.139 119.020 120.200 -0.068 0.000 2.023 142 E HA -0.214 4.136 4.350 0.000 0.000 0.196 142 E C 2.015 178.572 176.600 -0.072 0.000 1.003 142 E CA 1.411 57.770 56.400 -0.068 0.000 0.809 142 E CB -0.304 29.349 29.700 -0.079 0.000 0.755 142 E HN 0.258 nan 8.360 nan 0.000 0.449 143 S N -0.680 114.967 115.700 -0.088 0.000 2.365 143 S HA -0.234 4.236 4.470 0.000 0.000 0.225 143 S C 1.916 176.457 174.600 -0.098 0.000 1.039 143 S CA 1.327 59.468 58.200 -0.099 0.000 1.033 143 S CB -0.277 62.850 63.200 -0.122 0.000 0.887 143 S HN 0.422 nan 8.310 nan 0.000 0.447 144 A N 0.433 123.194 122.820 -0.098 0.000 1.930 144 A HA 0.055 4.375 4.320 0.000 0.000 0.217 144 A C 2.091 179.636 177.584 -0.066 0.000 1.175 144 A CA 1.209 53.191 52.037 -0.092 0.000 0.627 144 A CB -0.644 18.304 19.000 -0.087 0.000 0.815 144 A HN 0.490 nan 8.150 nan 0.000 0.443 145 L N -0.101 121.089 121.223 -0.055 0.000 2.056 145 L HA -0.096 4.244 4.340 0.000 0.000 0.207 145 L C 2.298 179.145 176.870 -0.037 0.000 1.078 145 L CA 1.510 56.326 54.840 -0.040 0.000 0.749 145 L CB -0.308 41.730 42.059 -0.035 0.000 0.901 145 L HN 0.443 nan 8.230 nan 0.000 0.433 146 I N -0.940 119.604 120.570 -0.044 0.000 2.113 146 I HA -0.324 3.846 4.170 0.000 0.000 0.238 146 I C 2.630 178.722 176.117 -0.041 0.000 1.070 146 I CA 1.240 62.517 61.300 -0.039 0.000 1.332 146 I CB -0.767 37.207 38.000 -0.043 0.000 1.044 146 I HN 0.283 nan 8.210 nan 0.000 0.402 147 A N 0.446 123.230 122.820 -0.060 0.000 1.971 147 A HA -0.382 3.938 4.320 0.000 0.000 0.222 147 A C 1.955 179.509 177.584 -0.050 0.000 1.182 147 A CA 2.682 54.676 52.037 -0.072 0.000 0.649 147 A CB -1.087 17.847 19.000 -0.109 0.000 0.818 147 A HN 0.525 nan 8.150 nan 0.000 0.458 148 D N -0.867 119.510 120.400 -0.038 0.000 2.123 148 D HA -0.161 4.479 4.640 0.000 0.000 0.196 148 D C 2.000 178.299 176.300 -0.001 0.000 0.992 148 D CA 1.610 55.599 54.000 -0.018 0.000 0.833 148 D CB 0.082 40.873 40.800 -0.015 0.000 0.954 148 D HN 0.336 nan 8.370 nan 0.000 0.455 149 K N -0.272 120.126 120.400 -0.003 0.000 2.167 149 K HA -0.046 4.274 4.320 0.000 0.000 0.203 149 K C 2.111 178.722 176.600 0.018 0.000 1.052 149 K CA 0.246 56.539 56.287 0.009 0.000 0.956 149 K CB -0.302 32.200 32.500 0.004 0.000 0.735 149 K HN 0.217 nan 8.250 nan 0.000 0.451 150 L N 1.208 122.437 121.223 0.009 0.000 2.042 150 L HA -0.156 4.184 4.340 0.000 0.000 0.210 150 L C 2.310 179.213 176.870 0.056 0.000 1.076 150 L CA 1.453 56.304 54.840 0.019 0.000 0.749 150 L CB -0.736 41.318 42.059 -0.008 0.000 0.893 150 L HN 0.061 nan 8.230 nan 0.000 0.432 151 L N -2.198 119.056 121.223 0.051 0.000 2.109 151 L HA -0.125 4.215 4.340 0.000 0.000 0.207 151 L C 2.381 179.302 176.870 0.085 0.000 1.086 151 L CA 0.672 55.566 54.840 0.090 0.000 0.760 151 L CB -0.561 41.539 42.059 0.069 0.000 0.910 151 L HN 0.167 nan 8.230 nan 0.000 0.437 152 S N -0.284 115.450 115.700 0.057 0.000 2.406 152 S HA -0.191 4.279 4.470 0.000 0.000 0.211 152 S C 1.783 176.418 174.600 0.057 0.000 1.045 152 S CA 1.371 59.601 58.200 0.050 0.000 1.058 152 S CB -0.569 62.651 63.200 0.034 0.000 1.044 152 S HN 0.215 nan 8.310 nan 0.000 0.413 153 V N 1.590 121.535 119.914 0.051 0.000 2.548 153 V HA -0.011 4.109 4.120 0.000 0.000 0.249 153 V C 1.814 177.953 176.094 0.076 0.000 1.055 153 V CA 1.353 63.685 62.300 0.054 0.000 1.065 153 V CB -0.394 31.454 31.823 0.041 0.000 0.681 153 V HN 0.391 nan 8.190 nan 0.000 0.462 154 M N -0.184 119.470 119.600 0.090 0.000 2.476 154 M HA 0.172 4.652 4.480 0.000 0.000 0.262 154 M C 0.443 176.869 176.300 0.210 0.000 1.111 154 M CA 0.469 55.849 55.300 0.134 0.000 1.127 154 M CB -0.337 32.318 32.600 0.092 0.000 1.376 154 M HN 0.296 nan 8.290 nan 0.000 0.465 155 K N 0.047 120.548 120.400 0.169 0.000 4.387 155 K HA -0.176 4.144 4.320 0.000 0.000 0.290 155 K C 0.574 177.350 176.600 0.294 0.000 0.936 155 K CA 0.754 57.155 56.287 0.191 0.000 0.890 155 K CB -2.718 29.866 32.500 0.141 0.000 1.617 155 K HN 0.386 nan 8.250 nan 0.000 0.437 156 A N 0.650 123.632 122.820 0.270 0.000 2.168 156 A HA 0.081 4.401 4.320 0.000 0.000 0.215 156 A C 2.190 180.047 177.584 0.454 0.000 1.152 156 A CA 1.552 53.782 52.037 0.322 0.000 0.716 156 A CB -0.107 19.032 19.000 0.231 0.000 0.794 156 A HN 0.711 nan 8.150 nan 0.000 0.465 157 G N -0.483 108.532 108.800 0.359 0.000 2.572 157 G HA2 0.019 3.980 3.960 0.000 0.000 0.216 157 G HA3 0.019 3.980 3.960 0.000 0.000 0.216 157 G C 1.198 176.110 174.900 0.019 0.000 1.133 157 G CA 1.373 46.526 45.100 0.088 0.000 0.791 157 G HN 0.683 nan 8.290 nan 0.000 0.538 158 T N -2.597 112.035 114.554 0.131 0.000 3.260 158 T HA 0.501 4.851 4.350 0.000 0.000 0.254 158 T C -0.527 174.145 174.700 -0.047 0.000 0.951 158 T CA -0.704 61.409 62.100 0.023 0.000 0.918 158 T CB -0.450 68.403 68.868 -0.025 0.000 1.098 158 T HN 0.081 nan 8.240 nan 0.000 0.563 159 Y N 0.577 120.884 120.300 0.012 0.000 2.425 159 Y HA 0.451 5.001 4.550 0.000 0.000 0.344 159 Y C -1.872 174.039 175.900 0.018 0.000 0.969 159 Y CA -2.440 55.676 58.100 0.027 0.000 1.052 159 Y CB 2.270 40.762 38.460 0.054 0.000 1.215 159 Y HN -0.019 nan 8.280 nan 0.000 0.451 160 P HA -0.080 nan 4.420 nan 0.000 0.219 160 P C -0.420 176.964 177.300 0.140 0.000 1.150 160 P CA 1.175 64.343 63.100 0.112 0.000 0.814 160 P CB 0.521 32.269 31.700 0.081 0.000 0.787 161 K N -0.021 120.482 120.400 0.171 0.000 2.422 161 K HA 0.564 4.884 4.320 0.000 0.000 0.251 161 K C -1.453 175.221 176.600 0.122 0.000 0.933 161 K CA -0.714 55.658 56.287 0.142 0.000 0.798 161 K CB 1.364 33.942 32.500 0.129 0.000 1.238 161 K HN -0.201 nan 8.250 nan 0.000 0.428 162 I N 2.349 122.964 120.570 0.076 0.000 2.534 162 I HA 0.192 4.362 4.170 0.000 0.000 0.286 162 I C -1.034 175.087 176.117 0.006 0.000 1.094 162 I CA -0.588 60.731 61.300 0.031 0.000 1.055 162 I CB 2.226 40.255 38.000 0.049 0.000 1.225 162 I HN 0.433 nan 8.210 nan 0.000 0.435 163 S N 6.342 122.070 115.700 0.047 0.000 2.482 163 S HA 0.629 5.100 4.470 0.000 0.000 0.303 163 S C -0.383 174.269 174.600 0.086 0.000 1.091 163 S CA -0.623 57.601 58.200 0.040 0.000 1.057 163 S CB 1.986 65.258 63.200 0.120 0.000 1.031 163 S HN 0.306 nan 8.310 nan 0.000 0.485 164 I N 2.993 123.559 120.570 -0.007 0.000 2.312 164 I HA 0.330 4.500 4.170 0.000 0.000 0.290 164 I C -0.988 175.172 176.117 0.073 0.000 1.008 164 I CA -0.296 61.043 61.300 0.065 0.000 1.226 164 I CB 0.245 38.245 38.000 0.000 0.000 1.371 164 I HN 0.549 nan 8.210 nan 0.000 0.468 165 F N 7.911 127.898 119.950 0.060 0.000 2.371 165 F HA 0.358 4.885 4.527 0.000 0.000 0.363 165 F C 0.309 176.163 175.800 0.090 0.000 1.122 165 F CA -0.340 57.672 58.000 0.021 0.000 1.129 165 F CB 0.563 39.539 39.000 -0.041 0.000 1.173 165 F HN 0.435 nan 8.300 nan 0.000 0.489 166 Y N 1.085 121.395 120.300 0.016 0.000 2.805 166 Y HA 0.630 5.180 4.550 0.000 0.000 0.323 166 Y C -1.344 174.575 175.900 0.033 0.000 1.279 166 Y CA -1.845 56.262 58.100 0.012 0.000 1.103 166 Y CB 0.956 39.400 38.460 -0.027 0.000 1.324 166 Y HN 0.257 nan 8.280 nan 0.000 0.498 167 N N 1.231 119.978 118.700 0.078 0.000 2.314 167 N HA 0.188 4.928 4.740 0.000 0.000 0.294 167 N C -1.973 173.636 175.510 0.165 0.000 1.029 167 N CA -0.558 52.522 53.050 0.050 0.000 0.845 167 N CB 1.939 40.521 38.487 0.158 0.000 1.321 167 N HN 0.683 nan 8.380 nan 0.000 0.481 168 D N 2.018 122.466 120.400 0.080 0.000 2.232 168 D HA 0.257 4.897 4.640 0.000 0.000 0.242 168 D C -2.397 173.994 176.300 0.152 0.000 1.093 168 D CA -1.519 52.580 54.000 0.164 0.000 0.845 168 D CB 1.863 42.725 40.800 0.102 0.000 1.124 168 D HN 0.196 nan 8.370 nan 0.000 0.467 169 P HA 0.061 nan 4.420 nan 0.000 0.280 169 P C 0.977 178.323 177.300 0.077 0.000 1.386 169 P CA -0.325 62.841 63.100 0.110 0.000 0.899 169 P CB 1.282 33.024 31.700 0.070 0.000 1.098 170 V N 2.241 122.197 119.914 0.069 0.000 2.323 170 V HA -0.136 3.984 4.120 0.000 0.000 0.244 170 V C 1.547 177.663 176.094 0.038 0.000 1.041 170 V CA 1.674 63.998 62.300 0.039 0.000 1.025 170 V CB -0.716 31.118 31.823 0.017 0.000 0.656 170 V HN 0.473 nan 8.190 nan 0.000 0.451 175 F N 1.856 121.792 119.950 -0.023 0.000 2.538 175 F HA 0.971 5.498 4.527 0.000 0.000 0.325 175 F C -0.347 175.429 175.800 -0.039 0.000 1.066 175 F CA -0.839 57.144 58.000 -0.028 0.000 0.946 175 F CB 1.301 40.283 39.000 -0.030 0.000 1.199 175 F HN 0.319 nan 8.300 nan 0.000 0.473 176 E N 3.343 123.523 120.200 -0.032 0.000 2.191 176 E HA 0.500 4.850 4.350 0.000 0.000 0.263 176 E C -2.776 173.781 176.600 -0.071 0.000 0.881 176 E CA -2.708 53.590 56.400 -0.169 0.000 0.757 176 E CB 1.812 31.450 29.700 -0.103 0.000 1.147 176 E HN 0.330 nan 8.360 nan 0.000 0.414 177 P HA 0.159 nan 4.420 nan 0.000 0.268 177 P C -0.951 176.175 177.300 -0.290 0.000 1.205 177 P CA -0.040 62.994 63.100 -0.109 0.000 0.771 177 P CB 1.040 32.713 31.700 -0.044 0.000 0.858 178 S N 0.743 116.098 115.700 -0.574 0.000 2.607 178 S HA 0.536 5.006 4.470 0.000 0.000 0.273 178 S C -1.308 172.706 174.600 -0.977 0.000 1.148 178 S CA -0.705 57.034 58.200 -0.768 0.000 0.833 178 S CB 1.984 64.698 63.200 -0.811 0.000 1.130 178 S HN 0.518 nan 8.310 nan 0.000 0.470 179 E N 1.432 121.220 120.200 -0.687 0.000 2.290 179 E HA 0.418 4.768 4.350 0.000 0.000 0.274 179 E C -1.904 174.536 176.600 -0.266 0.000 0.889 179 E CA -0.709 55.292 56.400 -0.664 0.000 0.760 179 E CB 1.069 30.087 29.700 -1.138 0.000 1.206 179 E HN 0.612 nan 8.360 nan 0.000 0.419 180 K N 3.280 123.606 120.400 -0.124 0.000 2.545 180 K HA 0.528 4.848 4.320 0.000 0.000 0.252 180 K C -2.897 173.580 176.600 -0.205 0.000 0.948 180 K CA -2.151 54.060 56.287 -0.125 0.000 0.827 180 K CB 1.911 34.368 32.500 -0.071 0.000 1.128 180 K HN 0.130 nan 8.250 nan 0.000 0.429 181 P HA 0.142 nan 4.420 nan 0.000 0.271 181 P C -0.583 176.374 177.300 -0.570 0.000 1.216 181 P CA -0.403 62.514 63.100 -0.305 0.000 0.776 181 P CB 0.470 32.035 31.700 -0.225 0.000 0.881 182 I N 3.837 124.162 120.570 -0.409 0.000 2.354 182 I HA 0.274 4.444 4.170 0.000 0.000 0.286 182 I C 0.028 176.028 176.117 -0.195 0.000 1.007 182 I CA -0.907 60.168 61.300 -0.376 0.000 1.167 182 I CB -0.160 37.770 38.000 -0.118 0.000 1.320 182 I HN 0.182 nan 8.210 nan 0.000 0.458 183 F N 5.508 125.536 119.950 0.130 0.000 2.471 183 F HA 0.193 4.721 4.527 0.000 0.000 0.353 183 F C 1.350 177.275 175.800 0.208 0.000 1.113 183 F CA -0.429 57.663 58.000 0.153 0.000 1.262 183 F CB 0.058 39.154 39.000 0.161 0.000 1.146 183 F HN 0.542 nan 8.300 nan 0.000 0.578 184 N N 1.978 120.801 118.700 0.205 0.000 2.366 184 N HA 0.225 4.966 4.740 0.000 0.000 0.277 184 N C 0.960 176.325 175.510 -0.241 0.000 1.275 184 N CA 0.134 53.049 53.050 -0.225 0.000 0.964 184 N CB 0.154 38.528 38.487 -0.188 0.000 1.167 184 N HN 0.580 nan 8.380 nan 0.000 0.568 185 A N 0.330 122.863 122.820 -0.480 0.000 1.883 185 A HA -0.182 4.138 4.320 0.000 0.000 0.217 185 A C 2.145 179.697 177.584 -0.054 0.000 1.186 185 A CA 1.690 53.606 52.037 -0.200 0.000 0.624 185 A CB -0.699 18.184 19.000 -0.194 0.000 0.822 185 A HN 0.791 nan 8.150 nan 0.000 0.444 186 K N -0.738 119.628 120.400 -0.057 0.000 2.103 186 K HA -0.047 4.273 4.320 0.000 0.000 0.204 186 K C 0.588 177.192 176.600 0.007 0.000 1.052 186 K CA 1.318 57.596 56.287 -0.016 0.000 0.945 186 K CB -0.277 32.212 32.500 -0.017 0.000 0.722 186 K HN 0.440 nan 8.250 nan 0.000 0.443 187 T N 2.058 116.628 114.554 0.027 0.000 4.096 187 T HA 0.168 4.518 4.350 0.000 0.000 0.241 187 T C 0.126 174.827 174.700 0.002 0.000 0.869 187 T CA 0.553 62.668 62.100 0.026 0.000 0.909 187 T CB -0.699 68.219 68.868 0.083 0.000 1.260 187 T HN 0.038 nan 8.240 nan 0.000 0.692 201 T N -2.225 112.323 114.554 -0.011 0.000 2.786 201 T HA 0.901 5.251 4.350 0.000 0.000 0.316 201 T C 0.332 175.026 174.700 -0.011 0.000 1.503 201 T CA 1.185 63.274 62.100 -0.018 0.000 1.019 201 T CB 0.521 69.380 68.868 -0.014 0.000 1.415 201 T HN 1.217 nan 8.240 nan 0.000 0.496 202 D N -0.332 120.061 120.400 -0.013 0.000 2.825 202 D HA 0.741 5.382 4.640 0.000 0.000 0.249 202 D C 1.397 177.695 176.300 -0.003 0.000 1.286 202 D CA 1.248 55.243 54.000 -0.008 0.000 1.168 202 D CB -0.329 40.465 40.800 -0.011 0.000 0.926 202 D HN 1.433 nan 8.370 nan 0.000 0.216 203 A N -1.313 121.506 122.820 -0.002 0.000 2.600 203 A HA 0.318 4.638 4.320 0.000 0.000 0.252 203 A C 1.044 178.633 177.584 0.008 0.000 1.200 203 A CA 0.303 52.342 52.037 0.003 0.000 0.981 203 A CB 0.187 19.189 19.000 0.003 0.000 1.207 203 A HN 0.375 nan 8.150 nan 0.000 0.577 204 N N -0.685 118.018 118.700 0.006 0.000 2.129 204 N HA 0.050 4.790 4.740 0.000 0.000 0.222 204 N C 0.952 176.473 175.510 0.017 0.000 1.303 204 N CA 0.843 53.900 53.050 0.012 0.000 0.897 204 N CB 1.155 39.646 38.487 0.008 0.000 1.093 204 N HN 0.165 nan 8.380 nan 0.000 0.501 205 V N 2.138 122.056 119.914 0.006 0.000 3.041 205 V HA -0.017 4.103 4.120 0.000 0.000 0.260 205 V C -0.622 175.489 176.094 0.028 0.000 1.105 205 V CA 0.919 63.218 62.300 -0.001 0.000 1.125 205 V CB -1.444 30.360 31.823 -0.031 0.000 0.730 205 V HN 0.187 nan 8.190 nan 0.000 0.479 206 P HA -0.174 nan 4.420 nan 0.000 0.213 206 P C 1.879 179.269 177.300 0.150 0.000 1.170 206 P CA 2.432 65.582 63.100 0.082 0.000 0.889 206 P CB -0.103 31.633 31.700 0.060 0.000 0.782 207 R N 0.724 121.317 120.500 0.155 0.000 2.120 207 R HA -0.146 4.195 4.340 0.000 0.000 0.234 207 R C 1.910 178.373 176.300 0.271 0.000 1.123 207 R CA 2.151 58.412 56.100 0.269 0.000 0.975 207 R CB -2.229 28.196 30.300 0.207 0.000 0.866 207 R HN 0.257 nan 8.270 nan 0.000 0.446 208 D N 0.368 120.858 120.400 0.149 0.000 2.144 208 D HA -0.093 4.547 4.640 0.000 0.000 0.199 208 D C 1.858 178.214 176.300 0.093 0.000 0.984 208 D CA 1.178 55.235 54.000 0.095 0.000 0.834 208 D CB -0.140 40.679 40.800 0.032 0.000 0.955 208 D HN 0.398 nan 8.370 nan 0.000 0.465 209 L N -0.254 121.025 121.223 0.092 0.000 2.209 209 L HA -0.042 4.299 4.340 0.000 0.000 0.207 209 L C 2.103 179.135 176.870 0.269 0.000 1.094 209 L CA 0.319 55.215 54.840 0.095 0.000 0.790 209 L CB -0.063 42.009 42.059 0.022 0.000 0.932 209 L HN -0.079 nan 8.230 nan 0.000 0.447 210 F N 1.224 121.276 119.950 0.170 0.000 2.046 210 F HA -0.260 4.267 4.527 0.000 0.000 0.297 210 F C 2.226 178.129 175.800 0.173 0.000 1.123 210 F CA 2.051 60.165 58.000 0.191 0.000 1.199 210 F CB -0.478 38.615 39.000 0.155 0.000 0.972 210 F HN 0.076 nan 8.300 nan 0.000 0.474 211 E N -0.961 118.964 120.200 -0.459 0.000 2.085 211 E HA -0.289 4.061 4.350 0.000 0.000 0.194 211 E C 2.127 178.595 176.600 -0.220 0.000 0.994 211 E CA 1.651 57.721 56.400 -0.551 0.000 0.801 211 E CB -0.737 28.844 29.700 -0.198 0.000 0.743 211 E HN 0.660 nan 8.360 nan 0.000 0.453 212 Y N 1.973 122.184 120.300 -0.150 0.000 2.114 212 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 212 Y C 2.425 178.287 175.900 -0.063 0.000 1.165 212 Y CA 2.176 60.232 58.100 -0.074 0.000 1.148 212 Y CB -0.335 38.114 38.460 -0.017 0.000 0.972 212 Y HN -0.053 nan 8.280 nan 0.000 0.504 213 T N 0.987 115.639 114.554 0.163 0.000 2.708 213 T HA -0.224 4.126 4.350 0.000 0.000 0.266 213 T C 1.802 176.447 174.700 -0.092 0.000 1.037 213 T CA 1.416 63.575 62.100 0.098 0.000 1.146 213 T CB -0.761 68.256 68.868 0.247 0.000 0.865 213 T HN 0.349 nan 8.240 nan 0.000 0.435 214 L N 1.296 122.408 121.223 -0.186 0.000 2.013 214 L HA -0.119 4.221 4.340 0.000 0.000 0.212 214 L C 2.603 179.361 176.870 -0.186 0.000 1.073 214 L CA 2.073 56.783 54.840 -0.217 0.000 0.753 214 L CB -0.749 41.099 42.059 -0.352 0.000 0.890 214 L HN 0.256 nan 8.230 nan 0.000 0.432 215 A N -1.001 121.696 122.820 -0.204 0.000 1.897 215 A HA -0.192 4.128 4.320 0.000 0.000 0.215 215 A C 2.246 179.700 177.584 -0.216 0.000 1.181 215 A CA 1.551 53.471 52.037 -0.195 0.000 0.620 215 A CB -0.832 18.047 19.000 -0.200 0.000 0.821 215 A HN 0.613 nan 8.150 nan 0.000 0.443 216 N N -0.531 118.007 118.700 -0.269 0.000 2.188 216 N HA -0.125 4.615 4.740 0.000 0.000 0.184 216 N C 1.538 176.940 175.510 -0.179 0.000 1.018 216 N CA 1.179 54.069 53.050 -0.267 0.000 0.858 216 N CB -0.095 38.196 38.487 -0.326 0.000 0.989 216 N HN 0.486 nan 8.380 nan 0.000 0.426 217 Q N -0.399 119.304 119.800 -0.162 0.000 2.392 217 Q HA 0.128 4.468 4.340 0.000 0.000 0.203 217 Q C 1.745 177.630 176.000 -0.192 0.000 0.917 217 Q CA -0.018 55.682 55.803 -0.172 0.000 0.939 217 Q CB 0.389 29.024 28.738 -0.172 0.000 1.063 217 Q HN 0.487 nan 8.270 nan 0.000 0.516 218 M N 0.027 119.528 119.600 -0.165 0.000 2.236 218 M HA -0.112 4.368 4.480 0.000 0.000 0.266 218 M C 2.054 178.263 176.300 -0.151 0.000 1.070 218 M CA 0.860 56.072 55.300 -0.146 0.000 1.137 218 M CB -0.149 32.381 32.600 -0.116 0.000 1.378 218 M HN 0.184 nan 8.290 nan 0.000 0.426 219 L N 0.162 121.294 121.223 -0.152 0.000 2.127 219 L HA -0.161 4.179 4.340 0.000 0.000 0.211 219 L C 1.963 178.743 176.870 -0.149 0.000 1.089 219 L CA 1.710 56.466 54.840 -0.141 0.000 0.757 219 L CB -0.429 41.547 42.059 -0.140 0.000 0.899 219 L HN 0.217 nan 8.230 nan 0.000 0.434 220 T N -1.122 113.322 114.554 -0.184 0.000 3.067 220 T HA 0.164 4.514 4.350 0.000 0.000 0.257 220 T C 1.782 176.270 174.700 -0.353 0.000 1.105 220 T CA 0.658 62.629 62.100 -0.216 0.000 1.104 220 T CB -0.095 68.651 68.868 -0.202 0.000 0.925 220 T HN 0.445 nan 8.240 nan 0.000 0.498 221 A N 1.410 123.990 122.820 -0.400 0.000 1.935 221 A HA 0.260 4.580 4.320 0.000 0.000 0.214 221 A C 2.155 179.627 177.584 -0.187 0.000 1.178 221 A CA 0.657 52.370 52.037 -0.539 0.000 0.640 221 A CB -0.468 18.308 19.000 -0.372 0.000 0.825 221 A HN 0.399 nan 8.150 nan 0.000 0.447 222 M N -0.685 118.844 119.600 -0.117 0.000 2.558 222 M HA 0.061 4.541 4.480 0.000 0.000 0.255 222 M C 2.107 178.405 176.300 -0.004 0.000 1.113 222 M CA 0.800 56.078 55.300 -0.037 0.000 1.097 222 M CB 0.013 32.574 32.600 -0.064 0.000 1.426 222 M HN 0.482 nan 8.290 nan 0.000 0.488 223 A N -0.266 122.531 122.820 -0.039 0.000 2.030 223 A HA -0.026 4.295 4.320 0.000 0.000 0.215 223 A C 2.005 179.636 177.584 0.078 0.000 1.164 223 A CA 0.756 52.800 52.037 0.013 0.000 0.697 223 A CB -0.041 18.937 19.000 -0.036 0.000 0.827 223 A HN 0.449 nan 8.150 nan 0.000 0.457 224 Q N -1.057 118.765 119.800 0.037 0.000 2.324 224 Q HA 0.035 4.375 4.340 0.000 0.000 0.207 224 Q C 2.097 178.197 176.000 0.167 0.000 0.928 224 Q CA 0.740 56.603 55.803 0.099 0.000 0.890 224 Q CB -0.136 28.661 28.738 0.099 0.000 1.001 224 Q HN 0.613 nan 8.270 nan 0.000 0.517 225 G N 0.270 109.189 108.800 0.199 0.000 2.448 225 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 225 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 225 G C 1.176 176.123 174.900 0.078 0.000 1.127 225 G CA 0.599 45.800 45.100 0.169 0.000 0.766 225 G HN 0.326 nan 8.290 nan 0.000 0.552 226 Y N 1.568 121.857 120.300 -0.018 0.000 2.201 226 Y HA 0.310 4.860 4.550 0.000 0.000 0.292 226 Y C 2.742 178.616 175.900 -0.043 0.000 1.119 226 Y CA 0.984 59.060 58.100 -0.040 0.000 1.127 226 Y CB -0.341 38.098 38.460 -0.034 0.000 1.019 226 Y HN 0.173 nan 8.280 nan 0.000 0.514 227 A N 0.361 123.150 122.820 -0.051 0.000 2.225 227 A HA 0.010 4.330 4.320 0.000 0.000 0.215 227 A C 2.137 179.632 177.584 -0.148 0.000 1.164 227 A CA 1.433 53.394 52.037 -0.126 0.000 0.710 227 A CB -1.230 17.784 19.000 0.023 0.000 0.780 227 A HN 0.610 nan 8.150 nan 0.000 0.473 228 A N 0.479 123.207 122.820 -0.155 0.000 1.943 228 A HA 0.033 4.354 4.320 0.000 0.000 0.213 228 A C 1.896 179.252 177.584 -0.380 0.000 1.181 228 A CA 1.128 53.038 52.037 -0.211 0.000 0.653 228 A CB -0.278 18.615 19.000 -0.178 0.000 0.833 228 A HN 0.718 nan 8.150 nan 0.000 0.451 229 E N -0.768 119.209 120.200 -0.372 0.000 2.230 229 E HA -0.003 4.347 4.350 0.000 0.000 0.192 229 E C 1.159 177.576 176.600 -0.306 0.000 0.987 229 E CA 0.781 56.978 56.400 -0.338 0.000 0.841 229 E CB -0.200 29.350 29.700 -0.251 0.000 0.783 229 E HN 0.366 nan 8.360 nan 0.000 0.481 230 I N 1.718 122.036 120.570 -0.420 0.000 3.812 230 I HA 0.066 4.236 4.170 0.000 0.000 0.319 230 I C 0.517 176.504 176.117 -0.217 0.000 1.353 230 I CA 0.080 61.160 61.300 -0.368 0.000 1.170 230 I CB 0.254 37.882 38.000 -0.619 0.000 1.057 230 I HN 0.253 nan 8.210 nan 0.000 0.411 231 S N -1.956 113.638 115.700 -0.176 0.000 2.820 231 S HA 0.420 4.890 4.470 0.000 0.000 0.265 231 S C 1.325 175.879 174.600 -0.076 0.000 1.043 231 S CA 0.177 58.319 58.200 -0.098 0.000 1.245 231 S CB 0.108 63.269 63.200 -0.065 0.000 1.187 231 S HN 0.183 nan 8.310 nan 0.000 0.673 232 A N 2.220 124.967 122.820 -0.123 0.000 2.035 232 A HA 0.394 4.714 4.320 0.000 0.000 0.208 232 A C 2.044 179.588 177.584 -0.068 0.000 1.206 232 A CA 0.541 52.522 52.037 -0.093 0.000 0.773 232 A CB -0.356 18.531 19.000 -0.189 0.000 0.878 232 A HN 0.405 nan 8.150 nan 0.000 0.469 233 R N -0.200 120.247 120.500 -0.088 0.000 2.120 233 R HA -0.034 4.306 4.340 0.000 0.000 0.234 233 R C 2.279 178.554 176.300 -0.043 0.000 1.123 233 R CA 1.377 57.441 56.100 -0.059 0.000 0.975 233 R CB -0.213 30.047 30.300 -0.068 0.000 0.866 233 R HN 0.446 nan 8.270 nan 0.000 0.446 234 R N 0.190 120.661 120.500 -0.048 0.000 2.090 234 R HA -0.088 4.252 4.340 0.000 0.000 0.228 234 R C 2.056 178.346 176.300 -0.017 0.000 1.110 234 R CA 1.327 57.408 56.100 -0.030 0.000 0.973 234 R CB -0.263 30.018 30.300 -0.033 0.000 0.869 234 R HN 0.322 nan 8.270 nan 0.000 0.440 235 N N 0.606 119.297 118.700 -0.014 0.000 2.135 235 N HA -0.122 4.618 4.740 0.000 0.000 0.186 235 N C 1.506 177.018 175.510 0.004 0.000 1.027 235 N CA 1.583 54.633 53.050 0.001 0.000 0.849 235 N CB -0.020 38.476 38.487 0.015 0.000 1.002 235 N HN 0.203 nan 8.380 nan 0.000 0.425 236 A N 0.785 123.605 122.820 0.001 0.000 2.014 236 A HA 0.013 4.333 4.320 0.000 0.000 0.218 236 A C 2.152 179.735 177.584 -0.001 0.000 1.163 236 A CA 0.845 52.884 52.037 0.003 0.000 0.652 236 A CB -0.258 18.744 19.000 0.003 0.000 0.808 236 A HN 0.285 nan 8.150 nan 0.000 0.449 237 M N -0.420 119.176 119.600 -0.006 0.000 2.419 237 M HA -0.020 4.460 4.480 0.000 0.000 0.264 237 M C 1.424 177.722 176.300 -0.003 0.000 1.082 237 M CA 0.878 56.174 55.300 -0.006 0.000 1.119 237 M CB -1.085 31.509 32.600 -0.010 0.000 1.398 237 M HN 0.385 nan 8.290 nan 0.000 0.453 238 D N 1.063 121.462 120.400 -0.002 0.000 2.091 238 D HA -0.104 4.536 4.640 0.000 0.000 0.199 238 D C 0.936 177.238 176.300 0.003 0.000 0.980 238 D CA 1.089 55.090 54.000 0.001 0.000 0.831 238 D CB -0.060 40.740 40.800 0.001 0.000 0.987 238 D HN 0.287 nan 8.370 nan 0.000 0.460 239 N N -0.277 118.426 118.700 0.004 0.000 2.567 239 N HA 0.061 4.801 4.740 0.000 0.000 0.195 239 N C 0.734 176.247 175.510 0.005 0.000 1.242 239 N CA 0.479 53.533 53.050 0.006 0.000 0.884 239 N CB 0.404 38.896 38.487 0.008 0.000 1.007 239 N HN 0.152 nan 8.380 nan 0.000 0.450 240 A N -0.386 122.436 122.820 0.004 0.000 1.969 240 A HA 0.066 4.386 4.320 0.000 0.000 0.205 240 A C 2.025 179.613 177.584 0.006 0.000 1.364 240 A CA 0.480 52.520 52.037 0.004 0.000 0.756 240 A CB -0.554 18.448 19.000 0.002 0.000 0.988 240 A HN 0.295 nan 8.150 nan 0.000 0.490 241 S N 0.161 115.863 115.700 0.004 0.000 2.469 241 S HA -0.091 4.380 4.470 0.000 0.000 0.238 241 S C 1.825 176.429 174.600 0.006 0.000 0.998 241 S CA 1.220 59.423 58.200 0.005 0.000 0.957 241 S CB -0.128 63.074 63.200 0.002 0.000 0.764 241 S HN 0.350 nan 8.310 nan 0.000 0.514 242 K N 2.123 122.526 120.400 0.005 0.000 2.007 242 K HA 0.069 4.389 4.320 0.000 0.000 0.206 242 K C 1.366 177.969 176.600 0.005 0.000 1.047 242 K CA 1.181 57.471 56.287 0.004 0.000 0.937 242 K CB -0.459 32.043 32.500 0.003 0.000 0.718 242 K HN 0.427 nan 8.250 nan 0.000 0.438 243 N N 0.449 119.152 118.700 0.005 0.000 2.446 243 N HA -0.032 4.709 4.740 0.000 0.000 0.179 243 N C 1.490 177.006 175.510 0.010 0.000 1.054 243 N CA 0.662 53.715 53.050 0.004 0.000 0.905 243 N CB 0.085 38.574 38.487 0.004 0.000 0.973 243 N HN 0.117 nan 8.380 nan 0.000 0.448 244 A N 0.773 123.602 122.820 0.015 0.000 1.968 244 A HA 0.131 4.451 4.320 0.000 0.000 0.217 244 A C 2.271 179.873 177.584 0.029 0.000 1.169 244 A CA 1.364 53.417 52.037 0.026 0.000 0.638 244 A CB -0.819 18.194 19.000 0.023 0.000 0.812 244 A HN 0.309 nan 8.150 nan 0.000 0.446 245 G N -0.500 108.311 108.800 0.018 0.000 2.534 245 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 245 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 245 G C 0.819 175.727 174.900 0.014 0.000 1.128 245 G CA 1.013 46.123 45.100 0.017 0.000 0.784 245 G HN 0.460 nan 8.290 nan 0.000 0.542 246 D N -0.258 120.146 120.400 0.006 0.000 2.327 246 D HA 0.068 4.708 4.640 0.000 0.000 0.205 246 D C 2.185 178.471 176.300 -0.023 0.000 0.989 246 D CA 0.173 54.168 54.000 -0.007 0.000 0.873 246 D CB 0.002 40.794 40.800 -0.013 0.000 0.955 246 D HN 0.279 nan 8.370 nan 0.000 0.515 247 M N 0.048 119.644 119.600 -0.007 0.000 2.288 247 M HA 0.069 4.549 4.480 0.000 0.000 0.266 247 M C 1.715 178.055 176.300 0.066 0.000 1.072 247 M CA 0.722 56.010 55.300 -0.021 0.000 1.132 247 M CB 0.244 32.873 32.600 0.048 0.000 1.386 247 M HN -0.128 nan 8.290 nan 0.000 0.432 248 I N 0.705 121.330 120.570 0.092 0.000 2.916 248 I HA -0.261 3.909 4.170 0.000 0.000 0.267 248 I C 1.211 177.377 176.117 0.082 0.000 1.263 248 I CA 0.619 61.985 61.300 0.110 0.000 1.471 248 I CB -0.288 37.749 38.000 0.062 0.000 1.089 248 I HN 0.377 nan 8.210 nan 0.000 0.468 249 N N 0.041 118.765 118.700 0.040 0.000 2.454 249 N HA 0.059 4.799 4.740 0.000 0.000 0.177 249 N C 1.706 177.219 175.510 0.005 0.000 1.049 249 N CA 0.345 53.412 53.050 0.027 0.000 0.887 249 N CB -0.051 38.442 38.487 0.010 0.000 1.095 249 N HN 0.206 nan 8.380 nan 0.000 0.446 250 R N -0.203 120.261 120.500 -0.060 0.000 2.152 250 R HA -0.051 4.289 4.340 0.000 0.000 0.232 250 R C 1.079 177.296 176.300 -0.139 0.000 1.117 250 R CA 1.124 57.134 56.100 -0.150 0.000 0.981 250 R CB -0.031 30.094 30.300 -0.292 0.000 0.870 250 R HN 0.238 nan 8.270 nan 0.000 0.451 251 Y N -0.840 119.478 120.300 0.030 0.000 2.436 251 Y HA 0.088 4.639 4.550 0.000 0.000 0.288 251 Y C 2.453 178.401 175.900 0.081 0.000 1.112 251 Y CA 0.385 58.513 58.100 0.047 0.000 1.220 251 Y CB -0.034 38.443 38.460 0.028 0.000 1.073 251 Y HN -0.069 nan 8.280 nan 0.000 0.552 252 S N 0.418 116.244 115.700 0.210 0.000 2.359 252 S HA -0.192 4.278 4.470 0.000 0.000 0.224 252 S C 2.133 176.831 174.600 0.162 0.000 1.035 252 S CA 1.544 59.852 58.200 0.181 0.000 1.018 252 S CB -0.575 62.693 63.200 0.113 0.000 0.876 252 S HN 0.346 nan 8.310 nan 0.000 0.448 253 I N 0.969 121.601 120.570 0.103 0.000 2.113 253 I HA -0.253 3.917 4.170 0.000 0.000 0.242 253 I C 2.334 178.501 176.117 0.084 0.000 1.064 253 I CA 1.169 62.510 61.300 0.069 0.000 1.320 253 I CB -0.379 37.640 38.000 0.032 0.000 1.028 253 I HN 0.260 nan 8.210 nan 0.000 0.406 254 L N -0.158 121.139 121.223 0.123 0.000 2.056 254 L HA -0.238 4.102 4.340 0.000 0.000 0.207 254 L C 2.408 179.368 176.870 0.150 0.000 1.078 254 L CA 1.792 56.716 54.840 0.140 0.000 0.749 254 L CB -0.945 41.240 42.059 0.211 0.000 0.901 254 L HN 0.231 nan 8.230 nan 0.000 0.433 255 Y N 0.402 120.754 120.300 0.086 0.000 2.163 255 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 255 Y C 2.375 178.295 175.900 0.034 0.000 1.136 255 Y CA 2.062 60.193 58.100 0.052 0.000 1.147 255 Y CB -0.308 38.178 38.460 0.044 0.000 0.987 255 Y HN 0.320 nan 8.280 nan 0.000 0.509 256 N N 0.434 119.145 118.700 0.018 0.000 2.244 256 N HA -0.155 4.585 4.740 0.000 0.000 0.183 256 N C 1.962 177.417 175.510 -0.092 0.000 1.016 256 N CA 1.380 54.389 53.050 -0.069 0.000 0.866 256 N CB -0.504 38.012 38.487 0.049 0.000 0.980 256 N HN 0.472 nan 8.380 nan 0.000 0.430 257 R N 0.678 121.151 120.500 -0.046 0.000 2.096 257 R HA -0.034 4.306 4.340 0.000 0.000 0.235 257 R C 1.416 177.669 176.300 -0.077 0.000 1.127 257 R CA 1.730 57.804 56.100 -0.042 0.000 0.968 257 R CB -0.247 30.048 30.300 -0.009 0.000 0.861 257 R HN 0.081 nan 8.270 nan 0.000 0.440 258 T N 0.336 114.821 114.554 -0.116 0.000 2.937 258 T HA -0.014 4.336 4.350 0.000 0.000 0.260 258 T C 1.729 176.311 174.700 -0.197 0.000 1.051 258 T CA 0.957 62.981 62.100 -0.127 0.000 1.141 258 T CB -0.231 68.576 68.868 -0.100 0.000 0.879 258 T HN 0.299 nan 8.240 nan 0.000 0.459 259 R N 1.260 121.550 120.500 -0.350 0.000 2.080 259 R HA -0.141 4.200 4.340 0.000 0.000 0.236 259 R C 2.473 178.672 176.300 -0.169 0.000 1.137 259 R CA 1.625 57.523 56.100 -0.337 0.000 0.943 259 R CB -0.218 29.791 30.300 -0.486 0.000 0.846 259 R HN 0.471 nan 8.270 nan 0.000 0.431 260 Q N -0.218 119.501 119.800 -0.135 0.000 2.030 260 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 260 Q C 2.223 178.186 176.000 -0.062 0.000 0.986 260 Q CA 1.841 57.598 55.803 -0.077 0.000 0.843 260 Q CB -0.265 28.439 28.738 -0.056 0.000 0.904 260 Q HN 0.473 nan 8.270 nan 0.000 0.420 261 A N 0.564 123.347 122.820 -0.062 0.000 1.940 261 A HA -0.174 4.146 4.320 0.000 0.000 0.219 261 A C 2.387 179.945 177.584 -0.043 0.000 1.176 261 A CA 1.555 53.565 52.037 -0.045 0.000 0.631 261 A CB -0.860 18.116 19.000 -0.039 0.000 0.814 261 A HN 0.226 nan 8.150 nan 0.000 0.446 262 V N 0.092 119.972 119.914 -0.057 0.000 2.255 262 V HA -0.309 3.811 4.120 0.000 0.000 0.247 262 V C 2.438 178.510 176.094 -0.037 0.000 1.051 262 V CA 2.278 64.550 62.300 -0.047 0.000 1.018 262 V CB -0.654 31.134 31.823 -0.059 0.000 0.641 262 V HN 0.602 nan 8.190 nan 0.000 0.445 263 I N -0.304 120.242 120.570 -0.041 0.000 2.179 263 I HA -0.232 3.938 4.170 0.000 0.000 0.242 263 I C 2.549 178.653 176.117 -0.022 0.000 1.088 263 I CA 1.964 63.247 61.300 -0.029 0.000 1.357 263 I CB -0.734 37.248 38.000 -0.030 0.000 1.051 263 I HN 0.316 nan 8.210 nan 0.000 0.409 264 T N 0.730 115.269 114.554 -0.024 0.000 2.684 264 T HA -0.146 4.204 4.350 0.000 0.000 0.267 264 T C 1.708 176.398 174.700 -0.016 0.000 1.036 264 T CA 1.543 63.632 62.100 -0.018 0.000 1.148 264 T CB -0.348 68.508 68.868 -0.019 0.000 0.863 264 T HN 0.269 nan 8.240 nan 0.000 0.436 265 N N 0.900 119.589 118.700 -0.017 0.000 2.244 265 N HA -0.062 4.678 4.740 0.000 0.000 0.183 265 N C 1.814 177.317 175.510 -0.012 0.000 1.016 265 N CA 0.699 53.741 53.050 -0.014 0.000 0.866 265 N CB -0.297 38.181 38.487 -0.014 0.000 0.980 265 N HN 0.565 nan 8.380 nan 0.000 0.430 266 E N 0.060 120.252 120.200 -0.013 0.000 2.150 266 E HA -0.120 4.230 4.350 0.000 0.000 0.193 266 E C 1.519 178.114 176.600 -0.009 0.000 0.985 266 E CA 0.465 56.858 56.400 -0.010 0.000 0.814 266 E CB 0.091 29.785 29.700 -0.011 0.000 0.752 266 E HN 0.066 nan 8.360 nan 0.000 0.466 267 L N 0.443 121.661 121.223 -0.009 0.000 2.109 267 L HA -0.084 4.257 4.340 0.000 0.000 0.207 267 L C 2.274 179.140 176.870 -0.007 0.000 1.086 267 L CA 1.027 55.862 54.840 -0.008 0.000 0.760 267 L CB -0.561 41.493 42.059 -0.008 0.000 0.910 267 L HN 0.008 nan 8.230 nan 0.000 0.437 268 V N -0.217 119.692 119.914 -0.007 0.000 2.490 268 V HA -0.270 3.850 4.120 0.000 0.000 0.250 268 V C 2.167 178.258 176.094 -0.005 0.000 1.061 268 V CA 1.764 64.060 62.300 -0.006 0.000 1.064 268 V CB -0.595 31.224 31.823 -0.007 0.000 0.670 268 V HN 0.408 nan 8.190 nan 0.000 0.461 269 D N -0.196 120.201 120.400 -0.005 0.000 2.144 269 D HA -0.071 4.569 4.640 0.000 0.000 0.200 269 D C 2.041 178.339 176.300 -0.004 0.000 0.978 269 D CA 1.099 55.096 54.000 -0.004 0.000 0.833 269 D CB -0.084 40.713 40.800 -0.005 0.000 0.961 269 D HN 0.394 nan 8.370 nan 0.000 0.470 270 I N 0.503 121.070 120.570 -0.004 0.000 2.113 270 I HA -0.248 3.922 4.170 0.000 0.000 0.238 270 I C 2.308 178.423 176.117 -0.003 0.000 1.070 270 I CA 0.727 62.024 61.300 -0.004 0.000 1.332 270 I CB -0.168 37.829 38.000 -0.004 0.000 1.044 270 I HN -0.086 nan 8.210 nan 0.000 0.402 271 I N 0.322 120.889 120.570 -0.004 0.000 2.113 271 I HA -0.389 3.781 4.170 0.000 0.000 0.242 271 I C 2.553 178.668 176.117 -0.003 0.000 1.064 271 I CA 1.991 63.289 61.300 -0.003 0.000 1.320 271 I CB -0.655 37.343 38.000 -0.004 0.000 1.028 271 I HN 0.267 nan 8.210 nan 0.000 0.406 272 T N 0.085 114.637 114.554 -0.003 0.000 2.684 272 T HA -0.154 4.196 4.350 0.000 0.000 0.267 272 T C 1.917 176.616 174.700 -0.002 0.000 1.036 272 T CA 1.564 63.663 62.100 -0.003 0.000 1.148 272 T CB -0.883 67.983 68.868 -0.003 0.000 0.863 272 T HN 0.616 nan 8.240 nan 0.000 0.436 273 G N 0.935 109.734 108.800 -0.002 0.000 2.422 273 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 273 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 273 G C 1.603 176.502 174.900 -0.002 0.000 1.146 273 G CA 0.787 45.886 45.100 -0.002 0.000 0.769 273 G HN 0.604 nan 8.290 nan 0.000 0.547 274 A N 0.079 122.898 122.820 -0.002 0.000 2.238 274 A HA 0.382 4.702 4.320 0.000 0.000 0.208 274 A C 2.450 180.034 177.584 -0.002 0.000 1.177 274 A CA 1.458 53.494 52.037 -0.002 0.000 0.804 274 A CB -0.125 18.874 19.000 -0.002 0.000 0.823 274 A HN 0.266 nan 8.150 nan 0.000 0.482 275 S N -0.217 115.482 115.700 -0.002 0.000 2.348 275 S HA 0.031 4.501 4.470 0.000 0.000 0.219 275 S C 1.308 175.907 174.600 -0.001 0.000 1.033 275 S CA 1.010 59.209 58.200 -0.002 0.000 0.974 275 S CB -0.110 63.089 63.200 -0.002 0.000 0.868 275 S HN 0.836 nan 8.310 nan 0.000 0.459 276 S N 0.000 115.699 115.700 -0.001 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517