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 3nwz_1_C DATA FIRST_RESID 10 DATA SEQUENCE IVDKXERFLS TANEEEKDVL SSIVDGLLAK QERRYATYLA SLTQIESXXX DATA SEQUENCE XDGRFEVRLP IGPLVNNPLN XVHGGITATL LDTAXGQXVN RQLPDGQSAV DATA SEQUENCE TSELNIHYVK PGXGTYLRAV ASIVHQGKQR IVVEGKVYTD QGETVAXGTG DATA SEQUENCE SFFVL 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.119 176.117 0.003 0.000 1.063 10 I CA 0.000 61.301 61.300 0.002 0.000 1.566 10 I CB 0.000 38.001 38.000 0.002 0.000 1.214 11 V N 0.583 120.496 119.914 -0.001 0.000 2.324 11 V HA -0.239 3.881 4.120 0.000 0.000 0.250 11 V C 2.001 178.098 176.094 0.007 0.000 1.060 11 V CA 2.735 65.032 62.300 -0.004 0.000 1.042 11 V CB -0.655 31.162 31.823 -0.011 0.000 0.650 11 V HN 0.452 nan 8.190 nan 0.000 0.450 12 D N 0.176 120.583 120.400 0.012 0.000 2.158 12 D HA -0.132 4.508 4.640 0.000 0.000 0.197 12 D C 1.465 177.781 176.300 0.026 0.000 0.995 12 D CA 1.359 55.372 54.000 0.021 0.000 0.846 12 D CB -0.019 40.792 40.800 0.019 0.000 0.941 12 D HN 0.630 nan 8.370 nan 0.000 0.456 16 R N 1.177 121.755 120.500 0.130 0.000 2.356 16 R HA 0.055 4.396 4.340 0.000 0.000 0.234 16 R C 1.093 177.467 176.300 0.122 0.000 0.929 16 R CA -0.217 55.941 56.100 0.097 0.000 1.084 16 R CB -1.106 29.230 30.300 0.059 0.000 1.105 16 R HN 0.238 nan 8.270 nan 0.000 0.515 17 F N 1.030 120.982 119.950 0.003 0.000 2.605 17 F HA -0.021 4.506 4.527 0.000 0.000 0.296 17 F C 0.733 176.536 175.800 0.004 0.000 1.146 17 F CA 0.844 58.846 58.000 0.003 0.000 1.478 17 F CB 0.135 39.137 39.000 0.003 0.000 1.107 17 F HN 0.019 nan 8.300 nan 0.000 0.600 18 L N -0.704 120.463 121.223 -0.095 0.000 2.249 18 L HA -0.034 4.307 4.340 0.000 0.000 0.207 18 L C 2.443 179.227 176.870 -0.142 0.000 1.090 18 L CA 0.674 55.407 54.840 -0.179 0.000 0.802 18 L CB -0.915 41.134 42.059 -0.018 0.000 0.947 18 L HN -0.016 nan 8.230 nan 0.000 0.453 19 S N -0.470 115.185 115.700 -0.074 0.000 2.462 19 S HA -0.158 4.312 4.470 0.000 0.000 0.243 19 S C 1.639 176.192 174.600 -0.078 0.000 1.003 19 S CA 1.869 60.037 58.200 -0.053 0.000 0.970 19 S CB -0.255 62.932 63.200 -0.021 0.000 0.762 19 S HN 0.534 nan 8.310 nan 0.000 0.510 20 T N 0.114 114.589 114.554 -0.132 0.000 2.980 20 T HA 0.399 4.749 4.350 0.000 0.000 0.252 20 T C 0.686 175.267 174.700 -0.199 0.000 0.962 20 T CA 0.175 62.196 62.100 -0.131 0.000 0.932 20 T CB 0.017 68.825 68.868 -0.099 0.000 1.188 20 T HN 0.371 nan 8.240 nan 0.000 0.500 21 A N 3.619 126.223 122.820 -0.360 0.000 2.608 21 A HA 0.231 4.551 4.320 0.000 0.000 0.239 21 A C 0.644 178.085 177.584 -0.238 0.000 1.018 21 A CA -0.015 51.742 52.037 -0.466 0.000 0.766 21 A CB -0.350 18.193 19.000 -0.761 0.000 0.928 21 A HN 0.669 nan 8.150 nan 0.000 0.512 22 N N 2.067 120.664 118.700 -0.173 0.000 2.431 22 N HA 0.253 4.994 4.740 0.000 0.000 0.289 22 N C 0.774 176.242 175.510 -0.070 0.000 1.277 22 N CA -0.244 52.752 53.050 -0.091 0.000 0.972 22 N CB 0.225 38.679 38.487 -0.056 0.000 1.143 22 N HN 0.524 nan 8.380 nan 0.000 0.578 23 E N 0.100 120.279 120.200 -0.034 0.000 2.005 23 E HA -0.271 4.080 4.350 0.000 0.000 0.198 23 E C 1.591 178.195 176.600 0.006 0.000 1.010 23 E CA 1.931 58.323 56.400 -0.014 0.000 0.825 23 E CB -0.783 28.915 29.700 -0.003 0.000 0.769 23 E HN 0.894 nan 8.360 nan 0.000 0.456 24 E N 0.843 121.053 120.200 0.017 0.000 2.160 24 E HA -0.215 4.135 4.350 0.000 0.000 0.195 24 E C 1.835 178.480 176.600 0.075 0.000 0.991 24 E CA 1.405 57.831 56.400 0.043 0.000 0.810 24 E CB -0.290 29.435 29.700 0.042 0.000 0.742 24 E HN 0.309 nan 8.360 nan 0.000 0.466 25 E N 1.030 121.262 120.200 0.053 0.000 2.085 25 E HA -0.171 4.179 4.350 0.000 0.000 0.194 25 E C 2.006 178.723 176.600 0.194 0.000 0.994 25 E CA 1.338 57.811 56.400 0.121 0.000 0.801 25 E CB -0.002 29.592 29.700 -0.176 0.000 0.743 25 E HN 0.327 nan 8.360 nan 0.000 0.453 26 K N 0.369 120.801 120.400 0.054 0.000 2.116 26 K HA -0.068 4.252 4.320 0.000 0.000 0.203 26 K C 1.628 178.297 176.600 0.115 0.000 1.052 26 K CA 0.903 57.247 56.287 0.094 0.000 0.952 26 K CB 0.189 32.699 32.500 0.017 0.000 0.729 26 K HN 0.051 nan 8.250 nan 0.000 0.446 27 D N 0.471 120.922 120.400 0.085 0.000 2.269 27 D HA -0.085 4.556 4.640 0.000 0.000 0.208 27 D C 1.826 178.176 176.300 0.084 0.000 0.963 27 D CA 0.763 54.807 54.000 0.074 0.000 0.864 27 D CB 0.260 41.093 40.800 0.054 0.000 0.936 27 D HN -0.058 nan 8.370 nan 0.000 0.505 28 V N 1.245 121.223 119.914 0.108 0.000 2.407 28 V HA -0.158 3.962 4.120 0.000 0.000 0.245 28 V C 2.308 178.453 176.094 0.085 0.000 1.041 28 V CA 0.770 63.126 62.300 0.093 0.000 1.040 28 V CB -0.124 31.763 31.823 0.106 0.000 0.671 28 V HN 0.116 nan 8.190 nan 0.000 0.455 29 L N 0.083 121.386 121.223 0.132 0.000 2.093 29 L HA -0.087 4.253 4.340 0.000 0.000 0.208 29 L C 2.578 179.493 176.870 0.075 0.000 1.085 29 L CA 2.460 57.354 54.840 0.090 0.000 0.755 29 L CB -0.890 41.295 42.059 0.209 0.000 0.904 29 L HN 0.339 nan 8.230 nan 0.000 0.435 30 S N -1.341 114.413 115.700 0.090 0.000 2.348 30 S HA -0.207 4.263 4.470 0.000 0.000 0.221 30 S C 2.153 176.788 174.600 0.059 0.000 1.033 30 S CA 1.761 60.003 58.200 0.070 0.000 1.010 30 S CB -0.564 62.675 63.200 0.065 0.000 0.891 30 S HN 0.615 nan 8.310 nan 0.000 0.442 31 S N 0.950 116.685 115.700 0.059 0.000 2.382 31 S HA 0.040 4.510 4.470 0.000 0.000 0.228 31 S C 1.735 176.367 174.600 0.054 0.000 1.027 31 S CA 1.311 59.545 58.200 0.056 0.000 0.991 31 S CB -0.469 62.763 63.200 0.053 0.000 0.823 31 S HN 0.537 nan 8.310 nan 0.000 0.469 32 I N 0.637 121.234 120.570 0.044 0.000 2.179 32 I HA -0.137 4.033 4.170 0.000 0.000 0.242 32 I C 2.380 178.528 176.117 0.052 0.000 1.088 32 I CA 1.104 62.427 61.300 0.037 0.000 1.357 32 I CB -0.353 37.651 38.000 0.007 0.000 1.051 32 I HN 0.231 nan 8.210 nan 0.000 0.409 33 V N 0.546 120.488 119.914 0.046 0.000 2.626 33 V HA -0.245 3.876 4.120 0.000 0.000 0.252 33 V C 1.912 178.043 176.094 0.061 0.000 1.067 33 V CA 1.998 64.328 62.300 0.051 0.000 1.081 33 V CB -0.500 31.349 31.823 0.043 0.000 0.686 33 V HN 0.370 nan 8.190 nan 0.000 0.468 34 D N 1.075 121.513 120.400 0.063 0.000 2.077 34 D HA -0.113 4.528 4.640 0.000 0.000 0.193 34 D C 2.165 178.521 176.300 0.093 0.000 0.989 34 D CA 1.896 55.936 54.000 0.067 0.000 0.831 34 D CB -0.867 39.973 40.800 0.066 0.000 0.979 34 D HN 0.549 nan 8.370 nan 0.000 0.449 35 G N 1.558 110.431 108.800 0.121 0.000 2.513 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 35 G C 1.894 176.904 174.900 0.182 0.000 1.160 35 G CA 0.743 45.959 45.100 0.193 0.000 0.767 35 G HN 0.215 nan 8.290 nan 0.000 0.571 36 L N -0.632 120.672 121.223 0.136 0.000 1.989 36 L HA -0.105 4.235 4.340 0.000 0.000 0.211 36 L C 2.857 179.781 176.870 0.090 0.000 1.071 36 L CA 0.542 55.463 54.840 0.135 0.000 0.749 36 L CB -0.650 41.493 42.059 0.139 0.000 0.890 36 L HN 0.139 nan 8.230 nan 0.000 0.431 37 L N 0.253 121.517 121.223 0.069 0.000 1.997 37 L HA -0.256 4.084 4.340 0.000 0.000 0.216 37 L C 2.809 179.688 176.870 0.016 0.000 1.074 37 L CA 2.255 57.119 54.840 0.039 0.000 0.763 37 L CB -1.248 40.830 42.059 0.032 0.000 0.890 37 L HN 0.238 nan 8.230 nan 0.000 0.434 38 A N -0.995 121.837 122.820 0.020 0.000 1.940 38 A HA -0.291 4.029 4.320 0.000 0.000 0.219 38 A C 2.346 179.886 177.584 -0.073 0.000 1.176 38 A CA 2.044 54.050 52.037 -0.052 0.000 0.631 38 A CB -0.550 18.413 19.000 -0.062 0.000 0.814 38 A HN 0.368 nan 8.150 nan 0.000 0.446 39 K N 0.086 120.505 120.400 0.032 0.000 2.103 39 K HA -0.183 4.138 4.320 0.000 0.000 0.207 39 K C 2.063 178.630 176.600 -0.056 0.000 1.048 39 K CA 2.072 58.360 56.287 0.001 0.000 0.930 39 K CB -0.371 32.103 32.500 -0.043 0.000 0.716 39 K HN 0.653 nan 8.250 nan 0.000 0.444 40 Q N 0.213 119.996 119.800 -0.029 0.000 2.046 40 Q HA -0.100 4.241 4.340 0.000 0.000 0.200 40 Q C 0.975 176.950 176.000 -0.042 0.000 0.975 40 Q CA 1.557 57.345 55.803 -0.026 0.000 0.836 40 Q CB -0.006 28.731 28.738 -0.001 0.000 0.896 40 Q HN 0.471 nan 8.270 nan 0.000 0.428 41 E N 0.961 121.129 120.200 -0.054 0.000 2.381 41 E HA -0.049 4.301 4.350 0.000 0.000 0.198 41 E C -0.480 176.063 176.600 -0.095 0.000 1.204 41 E CA -0.149 56.210 56.400 -0.068 0.000 0.998 41 E CB -0.278 29.377 29.700 -0.075 0.000 1.080 41 E HN 0.180 nan 8.360 nan 0.000 0.481 42 R N 0.040 120.487 120.500 -0.088 0.000 3.591 42 R HA -0.280 4.061 4.340 0.000 0.000 0.268 42 R C 0.855 177.069 176.300 -0.142 0.000 1.102 42 R CA 0.375 56.420 56.100 -0.092 0.000 0.732 42 R CB -1.321 28.940 30.300 -0.064 0.000 1.117 42 R HN 0.284 nan 8.270 nan 0.000 0.472 43 R N -0.286 120.066 120.500 -0.246 0.000 2.148 43 R HA -0.034 4.306 4.340 0.000 0.000 0.227 43 R C 0.328 176.310 176.300 -0.530 0.000 1.103 43 R CA 1.376 57.206 56.100 -0.451 0.000 0.983 43 R CB 0.055 29.943 30.300 -0.686 0.000 0.874 43 R HN 0.208 nan 8.270 nan 0.000 0.451 44 Y N -2.522 117.746 120.300 -0.053 0.000 2.665 44 Y HA 0.443 4.994 4.550 0.000 0.000 0.336 44 Y C 0.812 176.666 175.900 -0.076 0.000 1.085 44 Y CA -0.968 57.099 58.100 -0.056 0.000 1.096 44 Y CB 1.022 39.446 38.460 -0.060 0.000 1.301 44 Y HN -0.246 nan 8.280 nan 0.000 0.493 45 A N -0.426 122.468 122.820 0.122 0.000 2.035 45 A HA 0.258 4.578 4.320 0.000 0.000 0.208 45 A C 0.696 178.259 177.584 -0.035 0.000 1.206 45 A CA 1.211 53.263 52.037 0.026 0.000 0.773 45 A CB -0.319 18.704 19.000 0.039 0.000 0.878 45 A HN 0.687 nan 8.150 nan 0.000 0.469 46 T N -5.322 109.212 114.554 -0.034 0.000 2.907 46 T HA 0.554 4.905 4.350 0.000 0.000 0.290 46 T C 0.456 175.076 174.700 -0.134 0.000 1.066 46 T CA -0.454 61.600 62.100 -0.078 0.000 1.012 46 T CB 0.708 69.585 68.868 0.013 0.000 1.184 46 T HN 0.130 nan 8.240 nan 0.000 0.522 47 Y N 0.267 120.572 120.300 0.009 0.000 2.314 47 Y HA 0.072 4.622 4.550 0.000 0.000 0.293 47 Y C 2.424 178.292 175.900 -0.052 0.000 1.129 47 Y CA 0.375 58.471 58.100 -0.006 0.000 1.201 47 Y CB -0.218 38.239 38.460 -0.006 0.000 0.999 47 Y HN 0.383 nan 8.280 nan 0.000 0.541 48 L N 0.225 121.504 121.223 0.094 0.000 2.013 48 L HA -0.283 4.057 4.340 0.000 0.000 0.212 48 L C 2.348 179.166 176.870 -0.086 0.000 1.073 48 L CA 2.332 57.178 54.840 0.010 0.000 0.753 48 L CB -1.292 40.774 42.059 0.011 0.000 0.890 48 L HN 0.293 nan 8.230 nan 0.000 0.432 49 A N -1.402 121.325 122.820 -0.154 0.000 1.969 49 A HA -0.145 4.175 4.320 0.000 0.000 0.218 49 A C 2.392 179.536 177.584 -0.734 0.000 1.169 49 A CA 1.637 53.453 52.037 -0.370 0.000 0.635 49 A CB -0.463 18.349 19.000 -0.313 0.000 0.810 49 A HN 0.549 nan 8.150 nan 0.000 0.445 50 S N 0.169 115.584 115.700 -0.476 0.000 2.363 50 S HA -0.150 4.320 4.470 0.000 0.000 0.218 50 S C 1.731 176.227 174.600 -0.172 0.000 1.035 50 S CA 1.729 59.750 58.200 -0.298 0.000 1.043 50 S CB -0.544 62.684 63.200 0.046 0.000 0.986 50 S HN 0.383 nan 8.310 nan 0.000 0.423 51 L N 1.281 122.467 121.223 -0.060 0.000 2.131 51 L HA -0.067 4.274 4.340 0.000 0.000 0.210 51 L C 2.719 179.559 176.870 -0.050 0.000 1.092 51 L CA 1.706 56.532 54.840 -0.023 0.000 0.759 51 L CB -1.442 40.620 42.059 0.004 0.000 0.903 51 L HN 0.398 nan 8.230 nan 0.000 0.435 52 T N -2.048 112.448 114.554 -0.098 0.000 2.857 52 T HA -0.180 4.170 4.350 0.000 0.000 0.266 52 T C 1.161 175.815 174.700 -0.076 0.000 1.048 52 T CA 1.130 63.185 62.100 -0.075 0.000 1.139 52 T CB 0.009 68.829 68.868 -0.081 0.000 0.874 52 T HN 0.349 nan 8.240 nan 0.000 0.455 53 Q N 0.097 119.795 119.800 -0.169 0.000 2.493 53 Q HA -0.097 4.243 4.340 0.000 0.000 0.276 53 Q C -0.349 175.625 176.000 -0.043 0.000 1.041 53 Q CA 0.528 56.275 55.803 -0.092 0.000 0.988 53 Q CB -2.354 26.394 28.738 0.018 0.000 1.287 53 Q HN 0.780 nan 8.270 nan 0.000 0.530 54 I N -1.132 119.371 120.570 -0.112 0.000 2.648 54 I HA 0.424 4.594 4.170 0.000 0.000 0.284 54 I C 0.110 176.275 176.117 0.080 0.000 1.153 54 I CA 0.338 61.632 61.300 -0.010 0.000 1.426 54 I CB 0.783 38.773 38.000 -0.016 0.000 1.381 54 I HN 0.062 nan 8.210 nan 0.000 0.571 55 E N 5.140 125.387 120.200 0.079 0.000 2.256 55 E HA 0.559 4.910 4.350 0.000 0.000 0.268 55 E C -0.937 175.696 176.600 0.055 0.000 0.877 55 E CA -0.638 55.815 56.400 0.088 0.000 0.757 55 E CB 2.094 31.825 29.700 0.051 0.000 1.183 55 E HN 0.701 nan 8.360 nan 0.000 0.418 62 G N -0.448 108.373 108.800 0.036 0.000 2.284 62 G HA2 -0.211 3.749 3.960 0.000 0.000 0.201 62 G HA3 -0.211 3.749 3.960 0.000 0.000 0.201 62 G C 0.915 175.810 174.900 -0.008 0.000 0.998 62 G CA 1.251 46.358 45.100 0.011 0.000 0.651 62 G HN 0.805 nan 8.290 nan 0.000 0.489 63 R N -1.539 118.953 120.500 -0.013 0.000 2.470 63 R HA 0.520 4.860 4.340 0.000 0.000 0.210 63 R C 0.355 176.586 176.300 -0.114 0.000 0.873 63 R CA -0.046 55.998 56.100 -0.094 0.000 1.015 63 R CB -0.142 30.053 30.300 -0.175 0.000 1.348 63 R HN 0.173 nan 8.270 nan 0.000 0.650 64 F N 3.845 123.798 119.950 0.005 0.000 2.462 64 F HA 0.348 4.875 4.527 0.000 0.000 0.354 64 F C -0.695 175.119 175.800 0.024 0.000 1.192 64 F CA -1.068 56.936 58.000 0.007 0.000 1.173 64 F CB 0.552 39.548 39.000 -0.006 0.000 1.402 64 F HN 0.297 nan 8.300 nan 0.000 0.595 65 E N 2.393 122.776 120.200 0.306 0.000 2.415 65 E HA 0.459 4.809 4.350 0.000 0.000 0.302 65 E C -2.044 174.661 176.600 0.175 0.000 0.907 65 E CA -0.779 55.751 56.400 0.217 0.000 0.798 65 E CB 0.856 30.656 29.700 0.166 0.000 1.315 65 E HN 0.069 nan 8.360 nan 0.000 0.396 66 V N 2.979 122.996 119.914 0.172 0.000 2.785 66 V HA 0.555 4.675 4.120 0.000 0.000 0.300 66 V C 0.289 176.449 176.094 0.111 0.000 1.062 66 V CA -0.563 61.816 62.300 0.131 0.000 1.029 66 V CB 1.387 33.287 31.823 0.128 0.000 1.024 66 V HN 0.753 nan 8.190 nan 0.000 0.477 67 R N 2.962 123.509 120.500 0.077 0.000 2.628 67 R HA 0.713 5.053 4.340 0.000 0.000 0.288 67 R C -2.002 174.341 176.300 0.072 0.000 0.980 67 R CA -0.722 55.422 56.100 0.073 0.000 0.891 67 R CB 1.793 32.061 30.300 -0.052 0.000 1.188 67 R HN 0.612 nan 8.270 nan 0.000 0.450 68 L N 5.353 126.651 121.223 0.124 0.000 2.381 68 L HA 0.640 4.981 4.340 0.000 0.000 0.274 68 L C -2.669 174.290 176.870 0.148 0.000 0.988 68 L CA -2.081 52.820 54.840 0.102 0.000 0.824 68 L CB 1.985 44.094 42.059 0.084 0.000 1.263 68 L HN 0.503 nan 8.230 nan 0.000 0.410 69 P HA 0.155 nan 4.420 nan 0.000 0.276 69 P C -0.155 177.212 177.300 0.111 0.000 1.264 69 P CA 0.158 63.342 63.100 0.139 0.000 0.769 69 P CB 0.489 32.246 31.700 0.096 0.000 0.840 70 I N 3.486 124.127 120.570 0.119 0.000 2.472 70 I HA 0.090 4.260 4.170 0.000 0.000 0.305 70 I C 1.473 177.628 176.117 0.063 0.000 1.196 70 I CA 0.312 61.660 61.300 0.079 0.000 1.613 70 I CB -0.508 37.528 38.000 0.060 0.000 1.501 70 I HN 0.380 nan 8.210 nan 0.000 0.754 71 G N 5.392 114.227 108.800 0.058 0.000 2.642 71 G HA2 0.383 4.343 3.960 0.000 0.000 0.291 71 G HA3 0.383 4.343 3.960 0.000 0.000 0.291 71 G C -2.122 172.805 174.900 0.045 0.000 1.345 71 G CA -0.987 44.144 45.100 0.051 0.000 1.043 71 G HN 0.217 nan 8.290 nan 0.000 0.528 72 P HA -0.000 nan 4.420 nan 0.000 0.223 72 P C 1.855 179.180 177.300 0.040 0.000 1.151 72 P CA 0.091 63.216 63.100 0.042 0.000 0.787 72 P CB 0.200 31.928 31.700 0.046 0.000 0.788 73 L N -1.213 120.032 121.223 0.038 0.000 2.549 73 L HA -0.035 4.306 4.340 0.000 0.000 0.229 73 L C 1.321 178.206 176.870 0.025 0.000 1.158 73 L CA 1.513 56.370 54.840 0.027 0.000 0.842 73 L CB -0.238 41.834 42.059 0.022 0.000 0.952 73 L HN -0.177 nan 8.230 nan 0.000 0.452 74 V N -1.648 118.288 119.914 0.036 0.000 3.548 74 V HA 0.161 4.281 4.120 0.000 0.000 0.279 74 V C 0.743 176.877 176.094 0.066 0.000 1.446 74 V CA -0.231 62.096 62.300 0.044 0.000 1.023 74 V CB -0.405 31.446 31.823 0.047 0.000 0.820 74 V HN 0.347 nan 8.190 nan 0.000 0.438 75 N N 2.139 120.873 118.700 0.056 0.000 2.408 75 N HA 0.283 5.023 4.740 0.000 0.000 0.260 75 N C -0.396 175.151 175.510 0.062 0.000 1.242 75 N CA -0.310 52.772 53.050 0.053 0.000 0.959 75 N CB 0.592 39.099 38.487 0.034 0.000 1.201 75 N HN 0.441 nan 8.380 nan 0.000 0.511 76 N N -0.299 118.421 118.700 0.034 0.000 2.563 76 N HA 0.352 5.092 4.740 0.000 0.000 0.288 76 N C -2.651 172.860 175.510 0.001 0.000 1.246 76 N CA -1.938 51.124 53.050 0.020 0.000 0.946 76 N CB -0.530 37.913 38.487 -0.074 0.000 1.213 76 N HN 0.145 nan 8.380 nan 0.000 0.578 77 P HA 0.049 nan 4.420 nan 0.000 0.278 77 P C -0.274 177.017 177.300 -0.016 0.000 1.366 77 P CA 0.742 63.838 63.100 -0.007 0.000 0.750 77 P CB 0.012 31.707 31.700 -0.009 0.000 1.271 78 L N -2.711 118.500 121.223 -0.022 0.000 3.386 78 L HA 0.245 4.585 4.340 0.000 0.000 0.307 78 L C 0.148 177.009 176.870 -0.015 0.000 1.235 78 L CA 0.097 54.924 54.840 -0.023 0.000 1.056 78 L CB -0.849 41.186 42.059 -0.039 0.000 1.453 78 L HN 0.035 nan 8.230 nan 0.000 0.615 82 H N 2.388 121.443 119.070 -0.025 0.000 2.899 82 H HA 0.205 4.761 4.556 0.000 0.000 0.303 82 H C 1.388 176.674 175.328 -0.070 0.000 1.042 82 H CA 0.970 56.985 56.048 -0.055 0.000 1.479 82 H CB 1.695 31.434 29.762 -0.038 0.000 1.493 82 H HN 0.923 nan 8.280 nan 0.000 0.534 83 G N 3.847 112.591 108.800 -0.093 0.000 2.517 83 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 83 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 83 G C 1.654 176.667 174.900 0.189 0.000 1.109 83 G CA 0.712 45.708 45.100 -0.175 0.000 0.746 83 G HN 0.731 nan 8.290 nan 0.000 0.576 84 G N 1.338 110.451 108.800 0.521 0.000 2.480 84 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 84 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 84 G C 1.638 176.599 174.900 0.102 0.000 1.200 84 G CA 0.985 46.200 45.100 0.191 0.000 0.782 84 G HN 0.308 nan 8.290 nan 0.000 0.554 85 I N 1.380 121.995 120.570 0.075 0.000 2.264 85 I HA -0.136 4.034 4.170 0.000 0.000 0.248 85 I C 2.908 179.086 176.117 0.101 0.000 1.111 85 I CA 1.529 62.863 61.300 0.057 0.000 1.382 85 I CB -1.584 36.447 38.000 0.053 0.000 1.060 85 I HN 0.119 nan 8.210 nan 0.000 0.418 86 T N 1.349 115.996 114.554 0.155 0.000 2.684 86 T HA -0.149 4.201 4.350 0.000 0.000 0.267 86 T C 2.044 176.839 174.700 0.157 0.000 1.036 86 T CA 1.742 63.947 62.100 0.175 0.000 1.148 86 T CB -0.247 68.788 68.868 0.278 0.000 0.863 86 T HN 0.480 nan 8.240 nan 0.000 0.436 87 A N 1.160 124.101 122.820 0.202 0.000 1.933 87 A HA -0.112 4.208 4.320 0.000 0.000 0.218 87 A C 2.530 180.161 177.584 0.078 0.000 1.175 87 A CA 2.050 54.164 52.037 0.128 0.000 0.628 87 A CB -1.139 17.963 19.000 0.169 0.000 0.814 87 A HN 0.509 nan 8.150 nan 0.000 0.444 88 T N 0.131 114.729 114.554 0.073 0.000 2.833 88 T HA -0.118 4.232 4.350 0.000 0.000 0.269 88 T C 1.797 176.530 174.700 0.054 0.000 1.054 88 T CA 1.422 63.552 62.100 0.049 0.000 1.135 88 T CB -0.322 68.564 68.868 0.028 0.000 0.869 88 T HN 0.359 nan 8.240 nan 0.000 0.466 89 L N 0.930 122.190 121.223 0.062 0.000 2.005 89 L HA 0.165 4.505 4.340 0.000 0.000 0.207 89 L C 2.188 179.095 176.870 0.062 0.000 1.072 89 L CA 1.464 56.342 54.840 0.063 0.000 0.744 89 L CB -0.873 41.229 42.059 0.072 0.000 0.895 89 L HN 0.198 nan 8.230 nan 0.000 0.433 90 L N -0.229 121.026 121.223 0.053 0.000 2.012 90 L HA -0.274 4.066 4.340 0.000 0.000 0.210 90 L C 2.266 179.174 176.870 0.063 0.000 1.073 90 L CA 2.112 56.975 54.840 0.038 0.000 0.748 90 L CB -0.502 41.562 42.059 0.008 0.000 0.891 90 L HN 0.497 nan 8.230 nan 0.000 0.431 91 D N -1.323 119.125 120.400 0.080 0.000 2.221 91 D HA -0.183 4.457 4.640 0.000 0.000 0.204 91 D C 1.823 178.208 176.300 0.142 0.000 0.982 91 D CA 1.600 55.681 54.000 0.135 0.000 0.857 91 D CB 0.235 41.090 40.800 0.092 0.000 0.934 91 D HN 0.230 nan 8.370 nan 0.000 0.475 92 T N -0.081 114.525 114.554 0.087 0.000 2.809 92 T HA 0.152 4.502 4.350 0.000 0.000 0.260 92 T C 1.104 175.825 174.700 0.034 0.000 1.039 92 T CA 0.798 62.941 62.100 0.072 0.000 1.141 92 T CB -0.432 68.479 68.868 0.071 0.000 0.869 92 T HN 0.319 nan 8.240 nan 0.000 0.437 99 N N 1.215 119.821 118.700 -0.157 0.000 2.149 99 N HA -0.134 4.606 4.740 0.000 0.000 0.188 99 N C 1.733 177.242 175.510 -0.003 0.000 1.019 99 N CA 1.600 54.623 53.050 -0.045 0.000 0.857 99 N CB -0.165 38.323 38.487 0.001 0.000 0.997 99 N HN 0.496 nan 8.380 nan 0.000 0.426 100 R N 0.782 121.303 120.500 0.036 0.000 2.081 100 R HA -0.012 4.328 4.340 0.000 0.000 0.235 100 R C 0.798 177.115 176.300 0.028 0.000 1.131 100 R CA 0.829 56.981 56.100 0.086 0.000 0.960 100 R CB -0.073 30.370 30.300 0.239 0.000 0.856 100 R HN 0.304 nan 8.270 nan 0.000 0.436 101 Q N 0.655 120.447 119.800 -0.014 0.000 2.292 101 Q HA 0.168 4.509 4.340 0.000 0.000 0.247 101 Q C -0.330 175.647 176.000 -0.039 0.000 0.911 101 Q CA 0.487 56.271 55.803 -0.031 0.000 0.948 101 Q CB -0.021 28.680 28.738 -0.062 0.000 1.093 101 Q HN 0.302 nan 8.270 nan 0.000 0.428 102 L N 0.694 121.903 121.223 -0.025 0.000 2.455 102 L HA 0.434 4.774 4.340 0.000 0.000 0.264 102 L C -2.362 174.500 176.870 -0.014 0.000 0.968 102 L CA -2.066 52.759 54.840 -0.026 0.000 0.827 102 L CB 2.426 44.468 42.059 -0.027 0.000 1.317 102 L HN -0.051 nan 8.230 nan 0.000 0.407 103 P HA 0.041 nan 4.420 nan 0.000 0.268 103 P C -0.154 177.142 177.300 -0.007 0.000 1.208 103 P CA -0.238 62.855 63.100 -0.012 0.000 0.777 103 P CB 0.599 32.290 31.700 -0.016 0.000 0.875 104 D N 1.372 121.769 120.400 -0.004 0.000 2.239 104 D HA -0.126 4.514 4.640 0.000 0.000 0.202 104 D C 1.943 178.243 176.300 0.001 0.000 0.993 104 D CA 1.821 55.821 54.000 -0.000 0.000 0.874 104 D CB -0.636 40.163 40.800 -0.000 0.000 0.922 104 D HN 0.571 nan 8.370 nan 0.000 0.464 105 G N -0.732 108.067 108.800 -0.003 0.000 2.880 105 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 105 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 105 G C 0.507 175.406 174.900 -0.002 0.000 1.157 105 G CA -0.058 45.041 45.100 -0.002 0.000 0.779 105 G HN 0.217 nan 8.290 nan 0.000 0.539 106 Q N -0.072 119.725 119.800 -0.005 0.000 2.348 106 Q HA 0.598 4.938 4.340 0.000 0.000 0.271 106 Q C -0.597 175.404 176.000 0.001 0.000 1.067 106 Q CA -0.680 55.119 55.803 -0.008 0.000 0.839 106 Q CB 2.352 31.076 28.738 -0.023 0.000 1.354 106 Q HN 0.256 nan 8.270 nan 0.000 0.447 107 S N -0.212 115.494 115.700 0.010 0.000 2.794 107 S HA 0.953 5.424 4.470 0.000 0.000 0.299 107 S C -1.436 173.191 174.600 0.046 0.000 1.179 107 S CA -0.668 57.548 58.200 0.028 0.000 0.838 107 S CB 1.899 65.124 63.200 0.042 0.000 1.206 107 S HN 0.777 nan 8.310 nan 0.000 0.523 108 A N 0.192 123.063 122.820 0.085 0.000 2.547 108 A HA 0.734 5.054 4.320 0.000 0.000 0.297 108 A C -0.694 177.022 177.584 0.220 0.000 1.056 108 A CA -0.381 51.748 52.037 0.154 0.000 0.688 108 A CB 1.214 20.310 19.000 0.160 0.000 1.282 108 A HN 1.993 nan 8.150 nan 0.000 0.400 109 V N -0.606 119.451 119.914 0.239 0.000 2.815 109 V HA 0.814 4.934 4.120 0.000 0.000 0.314 109 V C 0.160 176.312 176.094 0.096 0.000 1.064 109 V CA -0.650 61.755 62.300 0.176 0.000 0.952 109 V CB 1.322 33.214 31.823 0.115 0.000 1.020 109 V HN 0.848 nan 8.190 nan 0.000 0.439 110 T N 2.881 117.392 114.554 -0.072 0.000 2.853 110 T HA 0.203 4.553 4.350 0.000 0.000 0.298 110 T C 1.004 175.530 174.700 -0.289 0.000 0.978 110 T CA 0.855 62.673 62.100 -0.470 0.000 1.152 110 T CB 1.205 69.825 68.868 -0.413 0.000 0.914 110 T HN 1.033 nan 8.240 nan 0.000 0.539 111 S N 2.308 117.813 115.700 -0.325 0.000 2.517 111 S HA 0.185 4.655 4.470 0.000 0.000 0.228 111 S C 0.154 174.644 174.600 -0.183 0.000 1.060 111 S CA 0.127 58.214 58.200 -0.189 0.000 0.937 111 S CB 0.264 63.417 63.200 -0.078 0.000 0.840 111 S HN 0.647 nan 8.310 nan 0.000 0.546 112 E N 0.343 120.421 120.200 -0.204 0.000 2.248 112 E HA 0.639 4.989 4.350 0.000 0.000 0.267 112 E C -1.812 174.685 176.600 -0.172 0.000 0.877 112 E CA -0.418 55.893 56.400 -0.147 0.000 0.759 112 E CB 2.072 31.721 29.700 -0.085 0.000 1.182 112 E HN 0.245 nan 8.360 nan 0.000 0.418 113 L N 3.327 124.473 121.223 -0.127 0.000 2.441 113 L HA 0.536 4.877 4.340 0.000 0.000 0.270 113 L C -1.717 175.099 176.870 -0.089 0.000 0.973 113 L CA -0.349 54.426 54.840 -0.108 0.000 0.842 113 L CB 1.399 43.397 42.059 -0.103 0.000 1.239 113 L HN 0.412 nan 8.230 nan 0.000 0.406 114 N N 6.053 124.700 118.700 -0.089 0.000 2.372 114 N HA 0.580 5.320 4.740 0.000 0.000 0.285 114 N C -1.525 173.878 175.510 -0.178 0.000 1.008 114 N CA -0.238 52.735 53.050 -0.128 0.000 0.880 114 N CB 1.700 40.129 38.487 -0.096 0.000 1.239 114 N HN 0.655 nan 8.380 nan 0.000 0.484 115 I N 2.535 122.930 120.570 -0.292 0.000 2.619 115 I HA 0.241 4.411 4.170 0.000 0.000 0.292 115 I C -0.745 175.010 176.117 -0.603 0.000 1.100 115 I CA -0.713 60.342 61.300 -0.409 0.000 1.043 115 I CB 2.163 39.886 38.000 -0.462 0.000 1.239 115 I HN 0.361 nan 8.210 nan 0.000 0.420 116 H N 5.518 124.365 119.070 -0.372 0.000 2.539 116 H HA 0.321 4.877 4.556 0.000 0.000 0.332 116 H C -1.374 173.744 175.328 -0.350 0.000 1.031 116 H CA -0.463 55.430 56.048 -0.258 0.000 1.206 116 H CB 1.479 31.166 29.762 -0.125 0.000 1.446 116 H HN 0.352 nan 8.280 nan 0.000 0.496 117 Y N 2.295 122.640 120.300 0.076 0.000 2.404 117 Y HA 0.037 4.587 4.550 0.001 0.000 0.344 117 Y C 1.309 177.233 175.900 0.040 0.000 0.995 117 Y CA -0.213 57.909 58.100 0.036 0.000 1.201 117 Y CB 0.914 39.380 38.460 0.009 0.000 1.151 117 Y HN 0.370 nan 8.280 nan 0.000 0.517 118 V N 2.829 122.823 119.914 0.133 0.000 2.391 118 V HA 0.061 4.181 4.120 0.000 0.000 0.237 118 V C 0.382 176.522 176.094 0.076 0.000 1.046 118 V CA 0.886 63.235 62.300 0.081 0.000 1.053 118 V CB 0.040 31.886 31.823 0.039 0.000 0.704 118 V HN 0.570 nan 8.190 nan 0.000 0.475 119 K N -0.008 120.436 120.400 0.073 0.000 2.395 119 K HA 0.491 4.811 4.320 0.000 0.000 0.247 119 K C -2.852 173.780 176.600 0.052 0.000 0.973 119 K CA -1.977 54.342 56.287 0.053 0.000 0.828 119 K CB 1.587 34.111 32.500 0.040 0.000 1.272 119 K HN 0.007 nan 8.250 nan 0.000 0.439 120 P HA -0.021 nan 4.420 nan 0.000 0.265 120 P C -0.148 177.163 177.300 0.019 0.000 1.193 120 P CA 0.094 63.201 63.100 0.012 0.000 0.765 120 P CB 0.505 32.204 31.700 -0.002 0.000 0.823 124 T N -2.008 112.508 114.554 -0.063 0.000 3.069 124 T HA 0.531 4.881 4.350 0.000 0.000 0.252 124 T C 0.168 174.983 174.700 0.192 0.000 1.053 124 T CA 1.265 63.401 62.100 0.061 0.000 0.964 124 T CB -0.353 68.584 68.868 0.115 0.000 1.005 124 T HN 1.827 nan 8.240 nan 0.000 0.532 125 Y N -1.247 119.081 120.300 0.046 0.000 2.889 125 Y HA 0.593 5.143 4.550 0.000 0.000 0.379 125 Y C -2.720 173.218 175.900 0.063 0.000 1.179 125 Y CA -2.227 55.904 58.100 0.052 0.000 1.178 125 Y CB 0.458 38.949 38.460 0.052 0.000 1.460 125 Y HN -0.023 nan 8.280 nan 0.000 0.472 126 L N 2.531 123.977 121.223 0.372 0.000 2.362 126 L HA 0.731 5.071 4.340 0.000 0.000 0.271 126 L C -0.527 176.578 176.870 0.392 0.000 1.002 126 L CA -0.950 54.047 54.840 0.260 0.000 0.818 126 L CB 2.285 44.438 42.059 0.156 0.000 1.298 126 L HN 0.731 nan 8.230 nan 0.000 0.420 127 R N 2.041 122.752 120.500 0.351 0.000 2.451 127 R HA 0.718 5.058 4.340 0.000 0.000 0.307 127 R C -1.164 175.297 176.300 0.268 0.000 0.965 127 R CA -0.485 55.821 56.100 0.344 0.000 0.865 127 R CB 2.085 32.662 30.300 0.461 0.000 1.174 127 R HN 0.706 nan 8.270 nan 0.000 0.455 128 A N 3.544 126.476 122.820 0.187 0.000 2.318 128 A HA 0.573 4.893 4.320 0.000 0.000 0.317 128 A C -0.724 176.950 177.584 0.151 0.000 1.159 128 A CA -0.591 51.514 52.037 0.113 0.000 0.799 128 A CB 1.343 20.375 19.000 0.054 0.000 1.194 128 A HN 0.420 nan 8.150 nan 0.000 0.479 129 V N 1.529 121.549 119.914 0.176 0.000 2.483 129 V HA 0.785 4.906 4.120 0.000 0.000 0.295 129 V C 0.507 176.659 176.094 0.098 0.000 1.035 129 V CA -0.129 62.280 62.300 0.182 0.000 0.896 129 V CB 1.256 33.244 31.823 0.275 0.000 0.986 129 V HN 1.231 nan 8.190 nan 0.000 0.447 130 A N 3.486 126.340 122.820 0.056 0.000 2.413 130 A HA 0.989 5.310 4.320 0.000 0.000 0.307 130 A C -0.334 177.235 177.584 -0.026 0.000 1.087 130 A CA -0.434 51.595 52.037 -0.014 0.000 0.750 130 A CB 2.081 21.021 19.000 -0.099 0.000 1.296 130 A HN 1.233 nan 8.150 nan 0.000 0.423 131 S N 1.149 116.831 115.700 -0.031 0.000 2.566 131 S HA 0.553 5.023 4.470 0.000 0.000 0.273 131 S C -0.648 173.933 174.600 -0.031 0.000 1.157 131 S CA -0.702 57.483 58.200 -0.025 0.000 0.938 131 S CB 0.766 63.975 63.200 0.014 0.000 1.087 131 S HN 0.626 nan 8.310 nan 0.000 0.474 132 I N 3.663 124.204 120.570 -0.049 0.000 2.662 132 I HA 0.015 4.185 4.170 0.000 0.000 0.285 132 I C 1.218 177.340 176.117 0.008 0.000 1.161 132 I CA 0.129 61.406 61.300 -0.039 0.000 1.415 132 I CB 0.229 38.191 38.000 -0.062 0.000 1.385 132 I HN 0.670 nan 8.210 nan 0.000 0.552 133 V N 5.925 125.866 119.914 0.045 0.000 3.354 133 V HA 0.000 4.120 4.120 0.000 0.000 0.258 133 V C 0.277 176.456 176.094 0.142 0.000 1.159 133 V CA 0.662 63.008 62.300 0.077 0.000 1.125 133 V CB -0.801 31.071 31.823 0.082 0.000 0.774 133 V HN 0.942 nan 8.190 nan 0.000 0.464 134 H N 0.050 119.126 119.070 0.010 0.000 3.153 134 H HA 0.481 5.038 4.556 0.000 0.000 0.323 134 H C -1.028 174.304 175.328 0.006 0.000 1.096 134 H CA -0.697 55.357 56.048 0.010 0.000 1.385 134 H CB 1.195 30.968 29.762 0.018 0.000 2.027 134 H HN 0.078 nan 8.280 nan 0.000 0.499 135 Q N 4.329 123.737 119.800 -0.654 0.000 2.413 135 Q HA 0.590 4.930 4.340 0.000 0.000 0.258 135 Q C -0.961 174.644 176.000 -0.659 0.000 1.037 135 Q CA -0.173 55.316 55.803 -0.523 0.000 0.764 135 Q CB 1.108 29.704 28.738 -0.236 0.000 1.217 135 Q HN 0.865 nan 8.270 nan 0.000 0.490 136 G N 2.180 110.593 108.800 -0.645 0.000 2.568 136 G HA2 0.356 4.316 3.960 0.000 0.000 0.313 136 G HA3 0.356 4.316 3.960 0.000 0.000 0.313 136 G C -0.204 174.638 174.900 -0.096 0.000 1.227 136 G CA -0.819 44.147 45.100 -0.223 0.000 0.979 136 G HN 0.509 nan 8.290 nan 0.000 0.486 137 K N -0.353 120.023 120.400 -0.040 0.000 2.032 137 K HA -0.099 4.221 4.320 0.000 0.000 0.209 137 K C 2.593 179.136 176.600 -0.096 0.000 1.048 137 K CA 1.859 58.111 56.287 -0.058 0.000 0.927 137 K CB -0.105 32.373 32.500 -0.036 0.000 0.712 137 K HN 0.572 nan 8.250 nan 0.000 0.441 138 Q N -0.233 119.520 119.800 -0.078 0.000 2.089 138 Q HA 0.003 4.343 4.340 0.000 0.000 0.195 138 Q C 0.013 175.881 176.000 -0.219 0.000 0.963 138 Q CA 0.837 56.534 55.803 -0.176 0.000 0.834 138 Q CB 0.247 28.937 28.738 -0.079 0.000 0.906 138 Q HN 0.166 nan 8.270 nan 0.000 0.452 139 R N -0.608 119.878 120.500 -0.023 0.000 2.808 139 R HA 0.587 4.927 4.340 0.000 0.000 0.272 139 R C -1.611 174.749 176.300 0.099 0.000 0.995 139 R CA -0.721 55.416 56.100 0.062 0.000 0.917 139 R CB 0.622 31.031 30.300 0.183 0.000 1.217 139 R HN -0.154 nan 8.270 nan 0.000 0.471 140 I N 1.436 122.084 120.570 0.130 0.000 2.411 140 I HA 0.329 4.499 4.170 0.000 0.000 0.284 140 I C -0.664 175.575 176.117 0.205 0.000 1.012 140 I CA -0.767 60.584 61.300 0.085 0.000 1.119 140 I CB 2.069 40.062 38.000 -0.012 0.000 1.261 140 I HN 0.426 nan 8.210 nan 0.000 0.448 141 V N 6.724 126.777 119.914 0.231 0.000 2.583 141 V HA 0.524 4.644 4.120 0.000 0.000 0.287 141 V C -0.056 176.127 176.094 0.148 0.000 1.051 141 V CA -0.505 61.922 62.300 0.213 0.000 1.010 141 V CB 1.680 33.615 31.823 0.187 0.000 0.988 141 V HN 0.508 nan 8.190 nan 0.000 0.478 142 V N 5.200 125.208 119.914 0.156 0.000 2.808 142 V HA 0.626 4.746 4.120 0.000 0.000 0.308 142 V C -0.365 175.778 176.094 0.081 0.000 1.099 142 V CA -0.443 61.903 62.300 0.077 0.000 0.920 142 V CB 2.138 33.956 31.823 -0.009 0.000 1.014 142 V HN 1.096 nan 8.190 nan 0.000 0.425 143 E N 5.059 125.286 120.200 0.044 0.000 2.254 143 E HA 0.936 5.286 4.350 0.000 0.000 0.258 143 E C -0.165 176.447 176.600 0.020 0.000 1.033 143 E CA -0.529 55.894 56.400 0.037 0.000 0.893 143 E CB 2.264 31.984 29.700 0.034 0.000 1.204 143 E HN 1.199 nan 8.360 nan 0.000 0.425 144 G N 0.147 108.953 108.800 0.010 0.000 2.411 144 G HA2 0.408 4.369 3.960 0.000 0.000 0.295 144 G HA3 0.408 4.369 3.960 0.000 0.000 0.295 144 G C -1.700 173.167 174.900 -0.055 0.000 1.542 144 G CA -0.980 44.117 45.100 -0.006 0.000 0.814 144 G HN 0.399 nan 8.290 nan 0.000 0.557 145 K N -0.457 119.879 120.400 -0.108 0.000 2.435 145 K HA 0.740 5.060 4.320 0.000 0.000 0.251 145 K C -0.969 175.335 176.600 -0.493 0.000 0.954 145 K CA -0.884 55.213 56.287 -0.317 0.000 0.820 145 K CB 3.184 35.442 32.500 -0.402 0.000 1.292 145 K HN 0.315 nan 8.250 nan 0.000 0.436 146 V N 2.908 122.500 119.914 -0.537 0.000 2.417 146 V HA 0.424 4.544 4.120 0.000 0.000 0.291 146 V C -1.212 174.602 176.094 -0.467 0.000 1.024 146 V CA -0.744 61.337 62.300 -0.364 0.000 0.861 146 V CB 0.460 32.209 31.823 -0.123 0.000 0.985 146 V HN 0.597 nan 8.190 nan 0.000 0.436 147 Y N 1.524 121.864 120.300 0.067 0.000 2.587 147 Y HA 0.654 5.205 4.550 0.000 0.000 0.337 147 Y C 0.714 176.623 175.900 0.016 0.000 1.065 147 Y CA -0.768 57.360 58.100 0.046 0.000 1.126 147 Y CB 1.935 40.427 38.460 0.054 0.000 1.279 147 Y HN 0.538 nan 8.280 nan 0.000 0.489 148 T N -0.469 114.174 114.554 0.148 0.000 2.884 148 T HA 0.093 4.444 4.350 0.000 0.000 0.277 148 T C 0.580 175.166 174.700 -0.190 0.000 0.976 148 T CA -0.692 61.375 62.100 -0.054 0.000 0.956 148 T CB 0.311 69.156 68.868 -0.040 0.000 1.113 148 T HN 0.791 nan 8.240 nan 0.000 0.554 149 D N 1.080 121.199 120.400 -0.469 0.000 2.332 149 D HA -0.020 4.620 4.640 0.000 0.000 0.244 149 D C 0.913 177.124 176.300 -0.149 0.000 1.136 149 D CA 0.205 53.899 54.000 -0.511 0.000 0.884 149 D CB 0.344 40.716 40.800 -0.713 0.000 0.906 149 D HN 0.383 nan 8.370 nan 0.000 0.520 150 Q N -0.517 119.229 119.800 -0.090 0.000 2.431 150 Q HA 0.179 4.519 4.340 0.000 0.000 0.244 150 Q C 1.547 177.539 176.000 -0.014 0.000 0.880 150 Q CA 1.052 56.835 55.803 -0.034 0.000 0.954 150 Q CB 1.420 30.143 28.738 -0.024 0.000 1.105 150 Q HN 0.512 nan 8.270 nan 0.000 0.558 151 G N 1.196 109.998 108.800 0.004 0.000 2.211 151 G HA2 -0.190 3.770 3.960 0.000 0.000 0.201 151 G HA3 -0.190 3.770 3.960 0.000 0.000 0.201 151 G C -0.129 174.828 174.900 0.095 0.000 0.997 151 G CA -0.251 44.840 45.100 -0.015 0.000 0.652 151 G HN 0.254 nan 8.290 nan 0.000 0.500 152 E N 1.396 121.657 120.200 0.102 0.000 2.392 152 E HA 0.369 4.719 4.350 0.000 0.000 0.264 152 E C -0.105 176.616 176.600 0.201 0.000 1.024 152 E CA 0.400 56.873 56.400 0.121 0.000 0.903 152 E CB 0.553 30.290 29.700 0.061 0.000 0.963 152 E HN 0.124 nan 8.360 nan 0.000 0.432 153 T N 2.610 117.270 114.554 0.176 0.000 2.737 153 T HA 0.077 4.427 4.350 0.000 0.000 0.296 153 T C 1.227 175.941 174.700 0.022 0.000 0.922 153 T CA -0.455 61.698 62.100 0.089 0.000 1.079 153 T CB 0.899 69.801 68.868 0.058 0.000 0.892 153 T HN 0.215 nan 8.240 nan 0.000 0.514 154 V N 2.279 122.184 119.914 -0.015 0.000 2.535 154 V HA 0.321 4.442 4.120 0.000 0.000 0.246 154 V C 1.121 177.232 176.094 0.029 0.000 1.045 154 V CA 1.443 63.758 62.300 0.026 0.000 1.058 154 V CB -0.522 31.324 31.823 0.039 0.000 0.689 154 V HN 1.031 nan 8.190 nan 0.000 0.461 158 T N -1.703 112.858 114.554 0.012 0.000 2.952 158 T HA 0.903 5.253 4.350 0.000 0.000 0.286 158 T C 0.349 175.070 174.700 0.035 0.000 1.024 158 T CA -0.047 62.074 62.100 0.035 0.000 1.029 158 T CB 2.132 71.025 68.868 0.041 0.000 1.094 158 T HN 1.949 nan 8.240 nan 0.000 0.515 159 G N -0.241 108.612 108.800 0.087 0.000 2.733 159 G HA2 0.535 4.495 3.960 0.000 0.000 0.297 159 G HA3 0.535 4.495 3.960 0.000 0.000 0.297 159 G C -1.420 173.555 174.900 0.124 0.000 1.422 159 G CA -0.717 44.428 45.100 0.074 0.000 0.942 159 G HN 0.831 nan 8.290 nan 0.000 0.510 160 S N -0.153 115.511 115.700 -0.059 0.000 2.473 160 S HA 0.820 5.290 4.470 0.000 0.000 0.307 160 S C -1.293 173.206 174.600 -0.169 0.000 1.094 160 S CA -0.594 57.628 58.200 0.037 0.000 1.070 160 S CB 0.535 63.753 63.200 0.031 0.000 1.019 160 S HN 0.339 nan 8.310 nan 0.000 0.480 161 F N 3.445 123.440 119.950 0.076 0.000 2.482 161 F HA 0.534 5.061 4.527 0.000 0.000 0.331 161 F C -0.354 175.536 175.800 0.149 0.000 1.115 161 F CA -0.840 57.214 58.000 0.090 0.000 0.955 161 F CB 1.327 40.347 39.000 0.035 0.000 1.136 161 F HN 0.518 nan 8.300 nan 0.000 0.452 162 F N 3.311 123.325 119.950 0.107 0.000 2.404 162 F HA 0.633 5.160 4.527 0.000 0.000 0.339 162 F C -0.414 175.435 175.800 0.082 0.000 1.105 162 F CA -0.879 57.163 58.000 0.069 0.000 1.087 162 F CB 0.958 39.971 39.000 0.023 0.000 1.143 162 F HN 0.087 nan 8.300 nan 0.000 0.491 163 V N 6.722 126.435 119.914 -0.335 0.000 2.509 163 V HA 0.362 4.482 4.120 0.000 0.000 0.284 163 V C 0.223 176.199 176.094 -0.197 0.000 1.047 163 V CA -0.568 61.612 62.300 -0.200 0.000 0.952 163 V CB 1.131 32.826 31.823 -0.212 0.000 0.988 163 V HN 0.632 nan 8.190 nan 0.000 0.469 164 L N 0.000 121.208 121.223 -0.025 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.858 54.840 0.031 0.000 0.813 164 L CB 0.000 42.120 42.059 0.102 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502