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 3e7b_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXXXXXXLNL DSIIGRLLEV QGSRPGKNVQ LTENEIRGLC LKSREIFLSQ DATA SEQUENCE PILLELEAPL KICGDIHGQY YDLLRLFEYG GFPPESNYLF LGDYVDRGKQ DATA SEQUENCE SLETICLLLA YKIKYPENFF LLRGNHECAS INRIYGFYDE CKRRYNIKLW DATA SEQUENCE KTFTDCFNCL PIAAIVDEKI FCCHGGLSPD LQSMEQIRRI MRPTDVPDQG DATA SEQUENCE LLCDLLWSDP DKDVQGWGEN DRGVSFTFGA EVVAKFLHKH DLDLICRAHQ DATA SEQUENCE VVEDGYEFFA KRQLVTLFSA PNYCGEFDNA GAMMSVDETL MCSFQILKPA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.564 174.600 -0.061 0.000 1.055 0 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 0 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 8 N N 5.055 123.709 118.700 -0.077 0.000 2.719 8 N HA 0.267 5.003 4.740 -0.006 0.000 0.243 8 N C 0.921 176.375 175.510 -0.092 0.000 1.104 8 N CA -0.090 52.915 53.050 -0.076 0.000 0.981 8 N CB 0.362 38.813 38.487 -0.060 0.000 1.290 8 N HN 0.774 nan 8.380 nan 0.000 0.513 9 L N 1.073 122.228 121.223 -0.113 0.000 2.083 9 L HA -0.138 4.198 4.340 -0.006 0.000 0.209 9 L C 1.328 178.115 176.870 -0.138 0.000 1.083 9 L CA 0.971 55.725 54.840 -0.144 0.000 0.752 9 L CB -0.047 41.904 42.059 -0.180 0.000 0.899 9 L HN 0.346 nan 8.230 nan 0.000 0.433 10 D N -0.942 119.392 120.400 -0.110 0.000 2.144 10 D HA -0.171 4.465 4.640 -0.006 0.000 0.200 10 D C 2.352 178.605 176.300 -0.079 0.000 0.978 10 D CA 1.419 55.366 54.000 -0.089 0.000 0.833 10 D CB -0.013 40.749 40.800 -0.064 0.000 0.961 10 D HN 0.146 nan 8.370 nan 0.000 0.470 11 S N -0.008 115.650 115.700 -0.071 0.000 2.368 11 S HA -0.105 4.362 4.470 -0.006 0.000 0.225 11 S C 2.131 176.691 174.600 -0.065 0.000 1.030 11 S CA 0.602 58.767 58.200 -0.058 0.000 0.999 11 S CB -0.225 62.945 63.200 -0.049 0.000 0.844 11 S HN 0.165 nan 8.310 nan 0.000 0.459 12 I N 1.057 121.576 120.570 -0.085 0.000 2.142 12 I HA -0.181 3.985 4.170 -0.006 0.000 0.240 12 I C 2.224 178.272 176.117 -0.115 0.000 1.078 12 I CA 1.450 62.693 61.300 -0.095 0.000 1.343 12 I CB -0.394 37.536 38.000 -0.115 0.000 1.046 12 I HN 0.334 nan 8.210 nan 0.000 0.405 13 I N 0.648 121.123 120.570 -0.158 0.000 2.163 13 I HA -0.234 3.932 4.170 -0.006 0.000 0.243 13 I C 2.683 178.733 176.117 -0.112 0.000 1.085 13 I CA 1.683 62.864 61.300 -0.197 0.000 1.347 13 I CB -0.959 36.884 38.000 -0.262 0.000 1.044 13 I HN 0.278 nan 8.210 nan 0.000 0.408 14 G N 0.566 109.316 108.800 -0.082 0.000 2.440 14 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.218 14 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.218 14 G C 1.833 176.715 174.900 -0.030 0.000 1.154 14 G CA 0.594 45.661 45.100 -0.054 0.000 0.767 14 G HN 0.295 nan 8.290 nan 0.000 0.552 15 R N -0.442 120.042 120.500 -0.027 0.000 2.092 15 R HA 0.123 4.460 4.340 -0.006 0.000 0.231 15 R C 2.637 178.949 176.300 0.019 0.000 1.119 15 R CA 0.725 56.823 56.100 -0.003 0.000 0.970 15 R CB -0.368 29.928 30.300 -0.008 0.000 0.864 15 R HN 0.331 nan 8.270 nan 0.000 0.440 16 L N 0.387 121.615 121.223 0.007 0.000 2.093 16 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 16 L C 2.066 179.027 176.870 0.152 0.000 1.085 16 L CA 1.122 56.003 54.840 0.069 0.000 0.755 16 L CB -0.178 41.899 42.059 0.030 0.000 0.904 16 L HN 0.217 nan 8.230 nan 0.000 0.435 17 L N -1.251 120.012 121.223 0.067 0.000 2.446 17 L HA -0.079 4.257 4.340 -0.006 0.000 0.219 17 L C 2.623 179.518 176.870 0.042 0.000 1.116 17 L CA 0.268 55.136 54.840 0.047 0.000 0.844 17 L CB -0.334 41.688 42.059 -0.061 0.000 0.970 17 L HN 0.151 nan 8.230 nan 0.000 0.457 18 E N 0.666 120.893 120.200 0.046 0.000 2.160 18 E HA -0.163 4.183 4.350 -0.006 0.000 0.195 18 E C 2.010 178.667 176.600 0.094 0.000 0.991 18 E CA 1.413 57.844 56.400 0.051 0.000 0.810 18 E CB -0.323 29.404 29.700 0.044 0.000 0.742 18 E HN 0.532 nan 8.360 nan 0.000 0.466 19 V N -1.085 118.915 119.914 0.142 0.000 3.510 19 V HA 0.182 4.298 4.120 -0.006 0.000 0.270 19 V C 1.121 177.383 176.094 0.280 0.000 1.201 19 V CA 0.401 62.836 62.300 0.225 0.000 1.166 19 V CB -0.957 31.056 31.823 0.315 0.000 0.825 19 V HN 0.311 nan 8.190 nan 0.000 0.484 20 Q N 1.441 121.353 119.800 0.187 0.000 2.269 20 Q HA 0.326 4.663 4.340 -0.006 0.000 0.300 20 Q C 1.429 177.541 176.000 0.186 0.000 1.070 20 Q CA 1.147 57.068 55.803 0.197 0.000 0.957 20 Q CB 0.312 29.134 28.738 0.140 0.000 1.131 20 Q HN 0.852 nan 8.270 nan 0.000 0.377 21 G N 1.791 110.712 108.800 0.203 0.000 2.179 21 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.260 21 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.260 21 G C 0.275 175.242 174.900 0.112 0.000 0.977 21 G CA 0.317 45.499 45.100 0.137 0.000 0.641 21 G HN 0.766 nan 8.290 nan 0.000 0.533 22 S N -0.478 115.311 115.700 0.149 0.000 2.624 22 S HA 0.691 5.157 4.470 -0.006 0.000 0.263 22 S C 0.835 175.430 174.600 -0.008 0.000 1.287 22 S CA 0.838 59.096 58.200 0.095 0.000 0.990 22 S CB 1.018 64.314 63.200 0.160 0.000 0.950 22 S HN 1.878 nan 8.310 nan 0.000 0.561 23 R N 0.965 121.443 120.500 -0.037 0.000 2.473 23 R HA 0.328 4.664 4.340 -0.006 0.000 0.315 23 R C -2.681 173.450 176.300 -0.281 0.000 0.972 23 R CA -1.009 55.030 56.100 -0.103 0.000 1.047 23 R CB -1.966 28.301 30.300 -0.054 0.000 0.932 23 R HN 0.723 nan 8.270 nan 0.000 0.411 24 P HA 0.152 nan 4.420 nan 0.000 0.260 24 P C 1.002 177.988 177.300 -0.524 0.000 1.185 24 P CA 1.590 64.164 63.100 -0.877 0.000 0.763 24 P CB 0.984 32.415 31.700 -0.449 0.000 0.776 25 G N 2.365 110.846 108.800 -0.531 0.000 2.421 25 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.188 25 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.188 25 G C 0.208 175.187 174.900 0.132 0.000 1.001 25 G CA -0.456 44.638 45.100 -0.010 0.000 0.693 25 G HN 0.619 nan 8.290 nan 0.000 0.479 26 K N 1.404 121.878 120.400 0.123 0.000 2.472 26 K HA 0.229 4.545 4.320 -0.006 0.000 0.280 26 K C 0.007 176.780 176.600 0.289 0.000 1.028 26 K CA -0.154 56.251 56.287 0.198 0.000 1.045 26 K CB 0.096 32.719 32.500 0.204 0.000 0.902 26 K HN 0.217 nan 8.250 nan 0.000 0.478 27 N N 1.914 120.716 118.700 0.170 0.000 2.513 27 N HA 0.173 4.909 4.740 -0.006 0.000 0.274 27 N C -1.178 174.390 175.510 0.096 0.000 1.189 27 N CA -0.411 52.715 53.050 0.125 0.000 0.975 27 N CB 1.417 39.947 38.487 0.073 0.000 1.157 27 N HN 0.197 nan 8.380 nan 0.000 0.465 28 V N 1.695 121.631 119.914 0.038 0.000 2.378 28 V HA 0.258 4.374 4.120 -0.006 0.000 0.288 28 V C -0.187 175.929 176.094 0.036 0.000 1.016 28 V CA -0.664 61.650 62.300 0.022 0.000 0.840 28 V CB 1.217 33.029 31.823 -0.018 0.000 0.994 28 V HN 0.535 nan 8.190 nan 0.000 0.431 29 Q N 4.855 124.688 119.800 0.056 0.000 2.506 29 Q HA 0.538 4.874 4.340 -0.006 0.000 0.242 29 Q C -0.833 175.238 176.000 0.119 0.000 1.060 29 Q CA -0.112 55.750 55.803 0.098 0.000 0.826 29 Q CB 0.874 29.624 28.738 0.020 0.000 1.169 29 Q HN 0.740 nan 8.270 nan 0.000 0.521 30 L N 1.465 122.787 121.223 0.165 0.000 2.476 30 L HA 0.370 4.706 4.340 -0.006 0.000 0.255 30 L C 0.905 177.885 176.870 0.184 0.000 1.218 30 L CA -0.504 54.402 54.840 0.111 0.000 0.819 30 L CB 0.443 42.526 42.059 0.040 0.000 1.119 30 L HN 0.629 nan 8.230 nan 0.000 0.485 31 T N -3.064 111.548 114.554 0.098 0.000 2.899 31 T HA 0.037 4.383 4.350 -0.006 0.000 0.295 31 T C 0.902 175.662 174.700 0.099 0.000 1.033 31 T CA -0.478 61.691 62.100 0.114 0.000 1.084 31 T CB 1.244 70.138 68.868 0.042 0.000 0.979 31 T HN 0.780 nan 8.240 nan 0.000 0.532 32 E N 1.562 121.852 120.200 0.150 0.000 2.070 32 E HA -0.280 4.066 4.350 -0.006 0.000 0.197 32 E C 1.613 178.175 176.600 -0.063 0.000 1.004 32 E CA 1.654 58.080 56.400 0.043 0.000 0.805 32 E CB -0.141 29.625 29.700 0.109 0.000 0.744 32 E HN 0.690 nan 8.360 nan 0.000 0.451 33 N N 0.719 119.398 118.700 -0.035 0.000 2.166 33 N HA -0.154 4.582 4.740 -0.006 0.000 0.186 33 N C 1.582 177.039 175.510 -0.088 0.000 1.019 33 N CA 1.287 54.300 53.050 -0.062 0.000 0.856 33 N CB -0.245 38.217 38.487 -0.041 0.000 0.993 33 N HN 0.338 nan 8.380 nan 0.000 0.426 34 E N 0.443 120.598 120.200 -0.076 0.000 2.051 34 E HA -0.087 4.259 4.350 -0.006 0.000 0.192 34 E C 1.975 178.492 176.600 -0.138 0.000 0.991 34 E CA 0.776 57.121 56.400 -0.092 0.000 0.799 34 E CB -0.089 29.572 29.700 -0.065 0.000 0.748 34 E HN 0.352 nan 8.360 nan 0.000 0.449 35 I N 0.604 121.066 120.570 -0.180 0.000 2.252 35 I HA -0.250 3.916 4.170 -0.006 0.000 0.245 35 I C 2.729 178.643 176.117 -0.339 0.000 1.102 35 I CA 0.901 62.039 61.300 -0.270 0.000 1.385 35 I CB -0.277 37.494 38.000 -0.381 0.000 1.064 35 I HN 0.052 nan 8.210 nan 0.000 0.414 36 R N 1.317 121.641 120.500 -0.293 0.000 2.081 36 R HA -0.153 4.183 4.340 -0.006 0.000 0.235 36 R C 2.333 178.506 176.300 -0.212 0.000 1.131 36 R CA 1.739 57.676 56.100 -0.271 0.000 0.960 36 R CB -0.561 29.622 30.300 -0.195 0.000 0.856 36 R HN 0.405 nan 8.270 nan 0.000 0.436 37 G N 1.311 110.010 108.800 -0.168 0.000 2.446 37 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.217 37 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.217 37 G C 1.502 176.310 174.900 -0.153 0.000 1.168 37 G CA 0.885 45.900 45.100 -0.142 0.000 0.771 37 G HN 0.255 nan 8.290 nan 0.000 0.551 38 L N -0.027 121.097 121.223 -0.165 0.000 2.042 38 L HA -0.158 4.178 4.340 -0.006 0.000 0.210 38 L C 3.116 179.893 176.870 -0.156 0.000 1.076 38 L CA 1.027 55.775 54.840 -0.154 0.000 0.749 38 L CB -0.637 41.342 42.059 -0.133 0.000 0.893 38 L HN 0.280 nan 8.230 nan 0.000 0.432 39 C N -0.226 118.949 119.300 -0.208 0.000 2.432 39 C HA -0.143 4.313 4.460 -0.006 0.000 0.277 39 C C 2.766 177.672 174.990 -0.139 0.000 1.249 39 C CA 0.491 59.394 59.018 -0.193 0.000 1.725 39 C CB -0.789 26.741 27.740 -0.351 0.000 2.028 39 C HN 0.425 nan 8.230 nan 0.000 0.477 40 L N 0.714 121.847 121.223 -0.150 0.000 2.056 40 L HA -0.132 4.204 4.340 -0.006 0.000 0.207 40 L C 2.617 179.419 176.870 -0.114 0.000 1.078 40 L CA 1.441 56.212 54.840 -0.115 0.000 0.749 40 L CB -0.621 41.372 42.059 -0.109 0.000 0.901 40 L HN 0.242 nan 8.230 nan 0.000 0.433 41 K N 0.585 120.904 120.400 -0.135 0.000 2.062 41 K HA -0.122 4.195 4.320 -0.006 0.000 0.205 41 K C 2.290 178.764 176.600 -0.210 0.000 1.051 41 K CA 1.759 57.957 56.287 -0.148 0.000 0.941 41 K CB -0.322 32.091 32.500 -0.146 0.000 0.719 41 K HN 0.316 nan 8.250 nan 0.000 0.440 42 S N 0.300 115.844 115.700 -0.260 0.000 2.368 42 S HA -0.191 4.275 4.470 -0.006 0.000 0.225 42 S C 2.192 176.421 174.600 -0.619 0.000 1.030 42 S CA 1.064 58.959 58.200 -0.508 0.000 0.999 42 S CB -0.486 62.451 63.200 -0.439 0.000 0.844 42 S HN 0.394 nan 8.310 nan 0.000 0.459 43 R N 1.510 121.896 120.500 -0.189 0.000 2.096 43 R HA -0.183 4.153 4.340 -0.006 0.000 0.240 43 R C 2.577 178.880 176.300 0.004 0.000 1.139 43 R CA 1.896 58.027 56.100 0.052 0.000 0.952 43 R CB -0.475 29.859 30.300 0.057 0.000 0.854 43 R HN 0.764 nan 8.270 nan 0.000 0.436 44 E N 0.403 120.562 120.200 -0.067 0.000 2.058 44 E HA -0.220 4.127 4.350 -0.006 0.000 0.194 44 E C 2.034 178.605 176.600 -0.049 0.000 0.997 44 E CA 1.669 58.042 56.400 -0.044 0.000 0.801 44 E CB -0.167 29.496 29.700 -0.062 0.000 0.746 44 E HN 0.463 nan 8.360 nan 0.000 0.450 45 I N 0.312 120.794 120.570 -0.146 0.000 2.179 45 I HA -0.268 3.898 4.170 -0.006 0.000 0.242 45 I C 2.188 178.296 176.117 -0.014 0.000 1.088 45 I CA 1.009 62.228 61.300 -0.135 0.000 1.357 45 I CB -0.387 37.459 38.000 -0.256 0.000 1.051 45 I HN 0.109 nan 8.210 nan 0.000 0.409 46 F N 0.806 120.793 119.950 0.062 0.000 2.126 46 F HA -0.216 4.307 4.527 -0.006 0.000 0.299 46 F C 2.332 178.176 175.800 0.074 0.000 1.096 46 F CA 1.324 59.375 58.000 0.084 0.000 1.255 46 F CB -1.152 37.903 39.000 0.091 0.000 0.997 46 F HN -0.015 nan 8.300 nan 0.000 0.479 47 L N -0.308 121.052 121.223 0.229 0.000 2.201 47 L HA -0.166 4.170 4.340 -0.006 0.000 0.212 47 L C 2.508 179.443 176.870 0.109 0.000 1.105 47 L CA 1.438 56.365 54.840 0.145 0.000 0.775 47 L CB -0.765 41.355 42.059 0.102 0.000 0.913 47 L HN 0.268 nan 8.230 nan 0.000 0.440 48 S N -1.555 114.202 115.700 0.095 0.000 2.489 48 S HA -0.043 4.423 4.470 -0.006 0.000 0.228 48 S C 0.893 175.551 174.600 0.096 0.000 0.995 48 S CA 0.062 58.307 58.200 0.074 0.000 0.934 48 S CB -0.048 63.181 63.200 0.048 0.000 0.771 48 S HN 0.424 nan 8.310 nan 0.000 0.522 49 Q N 1.745 121.628 119.800 0.137 0.000 2.215 49 Q HA 0.515 4.851 4.340 -0.006 0.000 0.256 49 Q C -2.728 173.355 176.000 0.138 0.000 0.972 49 Q CA -2.752 53.146 55.803 0.158 0.000 0.889 49 Q CB 0.774 29.655 28.738 0.238 0.000 1.281 49 Q HN 0.207 nan 8.270 nan 0.000 0.456 50 P HA -0.013 nan 4.420 nan 0.000 0.269 50 P C 0.122 177.470 177.300 0.081 0.000 1.215 50 P CA 0.226 63.375 63.100 0.081 0.000 0.780 50 P CB 0.685 32.418 31.700 0.055 0.000 0.898 51 I N 0.696 121.304 120.570 0.063 0.000 2.676 51 I HA -0.074 4.093 4.170 -0.006 0.000 0.259 51 I C 0.521 176.654 176.117 0.026 0.000 1.194 51 I CA 0.685 62.015 61.300 0.049 0.000 1.473 51 I CB 0.164 38.192 38.000 0.046 0.000 1.096 51 I HN 0.122 nan 8.210 nan 0.000 0.443 52 L N 2.229 123.467 121.223 0.024 0.000 2.301 52 L HA 0.420 4.756 4.340 -0.006 0.000 0.278 52 L C -0.643 176.215 176.870 -0.019 0.000 1.022 52 L CA -0.365 54.476 54.840 0.001 0.000 0.854 52 L CB 0.893 42.972 42.059 0.034 0.000 1.226 52 L HN -0.073 nan 8.230 nan 0.000 0.429 53 L N 4.199 125.384 121.223 -0.063 0.000 2.426 53 L HA 0.280 4.616 4.340 -0.006 0.000 0.271 53 L C 0.214 177.001 176.870 -0.137 0.000 1.169 53 L CA 0.019 54.790 54.840 -0.114 0.000 0.836 53 L CB 0.526 42.461 42.059 -0.207 0.000 1.112 53 L HN 0.575 nan 8.230 nan 0.000 0.465 54 E N 4.479 124.599 120.200 -0.133 0.000 2.101 54 E HA 0.475 4.821 4.350 -0.006 0.000 0.260 54 E C -1.037 175.463 176.600 -0.167 0.000 0.897 54 E CA -0.261 56.072 56.400 -0.111 0.000 0.744 54 E CB 1.328 30.998 29.700 -0.050 0.000 1.140 54 E HN 0.403 nan 8.360 nan 0.000 0.419 55 L N 1.842 122.947 121.223 -0.196 0.000 2.322 55 L HA 0.527 4.864 4.340 -0.006 0.000 0.269 55 L C 0.105 176.902 176.870 -0.121 0.000 1.012 55 L CA -0.940 53.763 54.840 -0.229 0.000 0.815 55 L CB 1.693 43.555 42.059 -0.328 0.000 1.295 55 L HN 0.390 nan 8.230 nan 0.000 0.438 56 E N 0.466 120.612 120.200 -0.089 0.000 2.212 56 E HA 0.609 4.955 4.350 -0.006 0.000 0.268 56 E C -0.884 175.686 176.600 -0.050 0.000 0.902 56 E CA -0.783 55.586 56.400 -0.051 0.000 0.779 56 E CB 2.346 32.032 29.700 -0.024 0.000 1.172 56 E HN 0.655 nan 8.360 nan 0.000 0.409 57 A N 3.413 126.203 122.820 -0.050 0.000 2.304 57 A HA 0.495 4.811 4.320 -0.006 0.000 0.271 57 A C -2.141 175.415 177.584 -0.046 0.000 1.091 57 A CA -1.135 50.868 52.037 -0.056 0.000 0.812 57 A CB -0.096 18.869 19.000 -0.058 0.000 1.056 57 A HN 0.389 nan 8.150 nan 0.000 0.489 58 P HA 0.574 nan 4.420 nan 0.000 0.277 58 P C -0.870 176.370 177.300 -0.100 0.000 1.240 58 P CA -0.110 62.941 63.100 -0.082 0.000 0.798 58 P CB 0.992 32.642 31.700 -0.083 0.000 0.979 59 L N -1.476 119.665 121.223 -0.138 0.000 2.775 59 L HA 0.658 4.994 4.340 -0.006 0.000 0.263 59 L C -1.404 175.315 176.870 -0.251 0.000 1.017 59 L CA -1.192 53.537 54.840 -0.186 0.000 0.891 59 L CB 2.058 44.040 42.059 -0.129 0.000 1.482 59 L HN 0.019 nan 8.230 nan 0.000 0.410 60 K N 2.242 122.415 120.400 -0.378 0.000 2.182 60 K HA 0.685 5.001 4.320 -0.006 0.000 0.262 60 K C -1.060 175.365 176.600 -0.291 0.000 0.957 60 K CA -0.363 55.700 56.287 -0.375 0.000 0.842 60 K CB 2.417 34.575 32.500 -0.571 0.000 1.099 60 K HN 0.620 nan 8.250 nan 0.000 0.438 61 I N 1.334 121.760 120.570 -0.239 0.000 2.436 61 I HA 0.261 4.428 4.170 -0.006 0.000 0.289 61 I C -0.415 175.545 176.117 -0.262 0.000 1.010 61 I CA -0.950 60.211 61.300 -0.233 0.000 1.098 61 I CB 1.898 39.798 38.000 -0.165 0.000 1.266 61 I HN 0.468 nan 8.210 nan 0.000 0.434 62 C N 4.875 123.929 119.300 -0.409 0.000 2.456 62 C HA 0.853 5.309 4.460 -0.006 0.000 0.325 62 C C 0.918 175.762 174.990 -0.244 0.000 1.217 62 C CA -0.047 58.727 59.018 -0.407 0.000 1.687 62 C CB 0.637 27.867 27.740 -0.849 0.000 2.270 62 C HN 0.992 nan 8.230 nan 0.000 0.499 63 G N 2.890 111.575 108.800 -0.191 0.000 2.630 63 G HA2 0.371 4.327 3.960 -0.006 0.000 0.223 63 G HA3 0.371 4.327 3.960 -0.006 0.000 0.223 63 G C -0.761 173.952 174.900 -0.312 0.000 1.434 63 G CA -0.198 44.779 45.100 -0.205 0.000 1.057 63 G HN 0.756 nan 8.290 nan 0.000 0.570 64 D N 0.088 120.143 120.400 -0.576 0.000 2.455 64 D HA 0.145 4.781 4.640 -0.006 0.000 0.241 64 D C 1.130 177.001 176.300 -0.715 0.000 1.138 64 D CA -0.127 53.403 54.000 -0.784 0.000 0.877 64 D CB 1.400 41.508 40.800 -1.153 0.000 1.187 64 D HN 0.024 nan 8.370 nan 0.000 0.451 65 I N 0.961 121.238 120.570 -0.488 0.000 3.445 65 I HA -0.056 4.110 4.170 -0.006 0.000 0.288 65 I C 0.540 176.589 176.117 -0.114 0.000 1.198 65 I CA 0.266 61.426 61.300 -0.232 0.000 1.417 65 I CB -0.702 37.273 38.000 -0.042 0.000 1.205 65 I HN 0.472 nan 8.210 nan 0.000 0.448 66 H N 1.926 120.908 119.070 -0.147 0.000 2.527 66 H HA -0.174 4.378 4.556 -0.006 0.000 0.321 66 H C 1.550 176.901 175.328 0.038 0.000 1.092 66 H CA 0.878 56.886 56.048 -0.066 0.000 1.118 66 H CB -1.629 28.151 29.762 0.029 0.000 1.536 66 H HN 0.636 nan 8.280 nan 0.000 0.407 67 G N 0.565 109.440 108.800 0.126 0.000 2.155 67 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.257 67 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.257 67 G C 0.442 175.457 174.900 0.191 0.000 0.983 67 G CA 0.513 45.704 45.100 0.152 0.000 0.676 67 G HN 0.602 nan 8.290 nan 0.000 0.528 68 Q N -0.305 119.599 119.800 0.175 0.000 3.027 68 Q HA 0.328 4.664 4.340 -0.006 0.000 0.260 68 Q C 1.091 177.200 176.000 0.182 0.000 1.379 68 Q CA -0.704 55.211 55.803 0.186 0.000 1.038 68 Q CB 0.064 28.894 28.738 0.153 0.000 1.578 68 Q HN 0.559 nan 8.270 nan 0.000 0.571 69 Y N 0.873 121.222 120.300 0.082 0.000 2.165 69 Y HA -0.309 4.237 4.550 -0.006 0.000 0.286 69 Y C 0.979 176.818 175.900 -0.101 0.000 1.155 69 Y CA 1.711 59.794 58.100 -0.030 0.000 1.164 69 Y CB 0.037 38.449 38.460 -0.080 0.000 0.978 69 Y HN 0.465 nan 8.280 nan 0.000 0.513 70 Y N 0.283 120.576 120.300 -0.011 0.000 2.352 70 Y HA -0.212 4.335 4.550 -0.005 0.000 0.292 70 Y C 2.267 178.103 175.900 -0.108 0.000 1.136 70 Y CA 1.531 59.575 58.100 -0.092 0.000 1.227 70 Y CB -0.314 38.162 38.460 0.026 0.000 0.991 70 Y HN 0.171 nan 8.280 nan 0.000 0.545 71 D N -0.326 120.096 120.400 0.037 0.000 2.149 71 D HA -0.136 4.500 4.640 -0.006 0.000 0.201 71 D C 2.169 178.367 176.300 -0.170 0.000 0.972 71 D CA 0.727 54.697 54.000 -0.050 0.000 0.835 71 D CB -0.435 40.361 40.800 -0.007 0.000 0.966 71 D HN 0.251 nan 8.370 nan 0.000 0.476 72 L N 1.090 122.192 121.223 -0.202 0.000 2.012 72 L HA -0.152 4.184 4.340 -0.006 0.000 0.210 72 L C 2.208 178.826 176.870 -0.418 0.000 1.073 72 L CA 1.461 56.104 54.840 -0.329 0.000 0.748 72 L CB -0.692 41.221 42.059 -0.243 0.000 0.891 72 L HN -0.003 nan 8.230 nan 0.000 0.431 73 L N -0.960 120.059 121.223 -0.339 0.000 2.079 73 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 73 L C 2.783 179.614 176.870 -0.065 0.000 1.081 73 L CA 1.340 56.104 54.840 -0.125 0.000 0.752 73 L CB -0.613 41.342 42.059 -0.173 0.000 0.896 73 L HN 0.282 nan 8.230 nan 0.000 0.433 74 R N 0.046 120.475 120.500 -0.119 0.000 2.081 74 R HA -0.134 4.203 4.340 -0.006 0.000 0.235 74 R C 2.311 178.420 176.300 -0.318 0.000 1.131 74 R CA 1.180 57.187 56.100 -0.154 0.000 0.960 74 R CB -0.432 29.739 30.300 -0.216 0.000 0.856 74 R HN 0.350 nan 8.270 nan 0.000 0.436 75 L N -0.384 120.614 121.223 -0.375 0.000 2.017 75 L HA -0.189 4.147 4.340 -0.006 0.000 0.208 75 L C 2.248 179.001 176.870 -0.196 0.000 1.073 75 L CA 1.253 55.884 54.840 -0.347 0.000 0.745 75 L CB -0.469 41.356 42.059 -0.390 0.000 0.894 75 L HN 0.068 nan 8.230 nan 0.000 0.432 76 F N 0.305 120.061 119.950 -0.324 0.000 2.171 76 F HA -0.192 4.331 4.527 -0.007 0.000 0.300 76 F C 2.630 178.039 175.800 -0.651 0.000 1.090 76 F CA 1.257 58.861 58.000 -0.659 0.000 1.293 76 F CB -0.759 37.480 39.000 -1.268 0.000 1.013 76 F HN 0.179 nan 8.300 nan 0.000 0.486 77 E N -0.738 119.363 120.200 -0.166 0.000 2.058 77 E HA -0.250 4.096 4.350 -0.006 0.000 0.194 77 E C 2.176 178.948 176.600 0.288 0.000 0.997 77 E CA 1.514 58.037 56.400 0.204 0.000 0.801 77 E CB -0.214 29.689 29.700 0.339 0.000 0.746 77 E HN 0.340 nan 8.360 nan 0.000 0.450 78 Y N -0.501 119.819 120.300 0.034 0.000 2.220 78 Y HA 0.058 4.604 4.550 -0.006 0.000 0.291 78 Y C 2.421 178.351 175.900 0.050 0.000 1.129 78 Y CA 1.280 59.407 58.100 0.045 0.000 1.161 78 Y CB -0.796 37.683 38.460 0.033 0.000 0.997 78 Y HN 0.149 nan 8.280 nan 0.000 0.522 79 G N -1.375 107.573 108.800 0.247 0.000 2.683 79 G HA2 0.367 4.323 3.960 -0.006 0.000 0.213 79 G HA3 0.367 4.323 3.960 -0.006 0.000 0.213 79 G C 0.311 175.321 174.900 0.184 0.000 1.142 79 G CA 0.475 45.696 45.100 0.202 0.000 0.793 79 G HN 0.613 nan 8.290 nan 0.000 0.534 80 G N -0.727 108.185 108.800 0.186 0.000 3.225 80 G HA2 -0.041 3.915 3.960 -0.006 0.000 0.686 80 G HA3 -0.041 3.915 3.960 -0.006 0.000 0.686 80 G C -0.446 174.544 174.900 0.150 0.000 1.105 80 G CA -0.993 44.208 45.100 0.168 0.000 0.831 80 G HN 0.219 nan 8.290 nan 0.000 0.578 81 F N 2.921 122.912 119.950 0.069 0.000 2.563 81 F HA 0.374 4.896 4.527 -0.007 0.000 0.363 81 F C -1.040 174.589 175.800 -0.286 0.000 1.123 81 F CA -0.972 56.922 58.000 -0.176 0.000 1.307 81 F CB 0.610 39.534 39.000 -0.127 0.000 1.115 81 F HN 0.278 nan 8.300 nan 0.000 0.592 82 P HA -0.056 nan 4.420 nan 0.000 0.264 82 P C -2.102 174.850 177.300 -0.579 0.000 1.179 82 P CA -0.597 62.178 63.100 -0.542 0.000 0.763 82 P CB 0.098 31.157 31.700 -1.068 0.000 0.806 83 P HA 0.131 nan 4.420 nan 0.000 0.259 83 P C 0.513 177.678 177.300 -0.226 0.000 1.530 83 P CA 0.257 63.007 63.100 -0.582 0.000 1.022 83 P CB 0.248 31.454 31.700 -0.823 0.000 1.514 84 E N -0.340 119.785 120.200 -0.125 0.000 2.204 84 E HA -0.056 4.290 4.350 -0.006 0.000 0.195 84 E C 0.704 177.276 176.600 -0.047 0.000 0.990 84 E CA 0.766 57.137 56.400 -0.049 0.000 0.821 84 E CB 0.100 29.809 29.700 0.015 0.000 0.750 84 E HN 0.186 nan 8.360 nan 0.000 0.477 85 S N -0.287 115.387 115.700 -0.044 0.000 2.570 85 S HA 0.317 4.783 4.470 -0.006 0.000 0.286 85 S C -0.883 173.626 174.600 -0.152 0.000 1.099 85 S CA -1.022 57.086 58.200 -0.154 0.000 0.913 85 S CB 1.096 64.111 63.200 -0.309 0.000 1.085 85 S HN -0.072 nan 8.310 nan 0.000 0.480 86 N N 1.622 120.221 118.700 -0.168 0.000 2.525 86 N HA 0.416 5.152 4.740 -0.006 0.000 0.271 86 N C -1.530 173.836 175.510 -0.240 0.000 1.194 86 N CA 0.306 53.327 53.050 -0.049 0.000 0.964 86 N CB 0.185 38.682 38.487 0.016 0.000 1.126 86 N HN 0.550 nan 8.380 nan 0.000 0.452 87 Y N 0.306 120.644 120.300 0.063 0.000 2.477 87 Y HA 0.522 5.068 4.550 -0.007 0.000 0.347 87 Y C -0.578 175.280 175.900 -0.069 0.000 0.981 87 Y CA -1.039 57.022 58.100 -0.064 0.000 1.033 87 Y CB 1.725 40.166 38.460 -0.032 0.000 1.245 87 Y HN 0.285 nan 8.280 nan 0.000 0.455 88 L N 3.794 125.022 121.223 0.009 0.000 2.376 88 L HA 0.664 5.000 4.340 -0.006 0.000 0.275 88 L C -2.001 174.805 176.870 -0.108 0.000 0.987 88 L CA -0.611 54.251 54.840 0.037 0.000 0.828 88 L CB 0.518 42.570 42.059 -0.011 0.000 1.249 88 L HN 0.400 nan 8.230 nan 0.000 0.409 89 F N 4.801 124.749 119.950 -0.005 0.000 2.450 89 F HA 0.454 4.977 4.527 -0.006 0.000 0.332 89 F C 0.808 176.644 175.800 0.061 0.000 1.093 89 F CA -0.498 57.534 58.000 0.053 0.000 1.003 89 F CB 1.671 40.766 39.000 0.158 0.000 1.151 89 F HN 0.359 nan 8.300 nan 0.000 0.474 90 L N 2.460 123.764 121.223 0.135 0.000 2.628 90 L HA 0.432 4.768 4.340 -0.006 0.000 0.229 90 L C 0.785 177.643 176.870 -0.019 0.000 1.137 90 L CA 0.132 54.996 54.840 0.040 0.000 0.909 90 L CB -0.731 41.319 42.059 -0.016 0.000 1.137 90 L HN 0.906 nan 8.230 nan 0.000 0.470 91 G N -0.471 108.150 108.800 -0.298 0.000 2.498 91 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.651 91 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.651 91 G C -0.838 173.337 174.900 -1.209 0.000 1.284 91 G CA -0.690 43.809 45.100 -1.001 0.000 0.950 91 G HN 0.124 nan 8.290 nan 0.000 0.511 92 D N -1.517 118.110 120.400 -1.288 0.000 2.848 92 D HA -0.146 4.490 4.640 -0.006 0.000 0.245 92 D C 0.758 176.445 176.300 -1.021 0.000 1.122 92 D CA 1.570 54.940 54.000 -1.050 0.000 0.769 92 D CB -1.187 39.055 40.800 -0.929 0.000 1.025 92 D HN 0.639 nan 8.370 nan 0.000 0.423 93 Y N -1.228 118.782 120.300 -0.484 0.000 2.365 93 Y HA 0.095 4.641 4.550 -0.007 0.000 0.293 93 Y C 1.790 177.501 175.900 -0.315 0.000 1.119 93 Y CA 0.656 58.533 58.100 -0.371 0.000 1.203 93 Y CB 0.026 38.288 38.460 -0.331 0.000 1.026 93 Y HN 0.263 nan 8.280 nan 0.000 0.549 94 V N -3.338 116.423 119.914 -0.255 0.000 3.166 94 V HA 0.654 4.770 4.120 -0.006 0.000 0.317 94 V C -0.822 175.313 176.094 0.067 0.000 1.136 94 V CA -1.362 60.818 62.300 -0.201 0.000 1.035 94 V CB 1.899 33.303 31.823 -0.699 0.000 1.110 94 V HN 0.166 nan 8.190 nan 0.000 0.450 95 D N 0.337 120.850 120.400 0.189 0.000 10.746 95 D HA -0.069 4.567 4.640 -0.006 0.000 0.347 95 D C 0.759 177.162 176.300 0.171 0.000 3.135 95 D CA 0.638 54.800 54.000 0.271 0.000 2.657 95 D CB -0.191 40.826 40.800 0.363 0.000 1.219 95 D HN 0.982 nan 8.370 nan 0.000 0.943 96 R N -1.845 118.731 120.500 0.128 0.000 1.656 96 R HA -0.177 4.159 4.340 -0.006 0.000 0.093 96 R C 1.104 177.454 176.300 0.083 0.000 0.929 96 R CA 2.331 58.452 56.100 0.034 0.000 1.941 96 R CB -2.044 28.160 30.300 -0.160 0.000 0.482 96 R HN 0.712 nan 8.270 nan 0.000 0.706 97 G N 0.360 109.248 108.800 0.146 0.000 2.563 97 G HA2 0.382 4.338 3.960 -0.006 0.000 0.283 97 G HA3 0.382 4.338 3.960 -0.006 0.000 0.283 97 G C 0.703 175.696 174.900 0.154 0.000 1.309 97 G CA 0.098 45.292 45.100 0.158 0.000 1.022 97 G HN 0.215 nan 8.290 nan 0.000 0.501 98 K N -1.054 119.440 120.400 0.157 0.000 2.356 98 K HA 0.095 4.411 4.320 -0.006 0.000 0.195 98 K C 0.739 177.435 176.600 0.160 0.000 1.037 98 K CA 0.556 56.931 56.287 0.145 0.000 1.014 98 K CB 0.537 33.118 32.500 0.136 0.000 0.815 98 K HN 0.365 nan 8.250 nan 0.000 0.507 99 Q N -0.055 119.853 119.800 0.180 0.000 2.563 99 Q HA 0.212 4.548 4.340 -0.006 0.000 0.367 99 Q C -0.058 176.021 176.000 0.132 0.000 0.845 99 Q CA -0.153 55.743 55.803 0.156 0.000 1.077 99 Q CB 1.459 30.316 28.738 0.200 0.000 1.409 99 Q HN 0.030 nan 8.270 nan 0.000 0.396 100 S N 0.130 115.932 115.700 0.169 0.000 2.382 100 S HA -0.117 4.349 4.470 -0.006 0.000 0.228 100 S C 1.703 176.377 174.600 0.124 0.000 1.027 100 S CA 1.051 59.337 58.200 0.143 0.000 0.991 100 S CB 0.104 63.439 63.200 0.225 0.000 0.823 100 S HN 0.464 nan 8.310 nan 0.000 0.469 101 L N 0.977 122.317 121.223 0.195 0.000 2.017 101 L HA -0.144 4.193 4.340 -0.006 0.000 0.208 101 L C 2.522 179.398 176.870 0.010 0.000 1.073 101 L CA 1.275 56.215 54.840 0.167 0.000 0.745 101 L CB -0.555 41.638 42.059 0.224 0.000 0.894 101 L HN 0.196 nan 8.230 nan 0.000 0.432 102 E N -0.433 119.673 120.200 -0.155 0.000 2.085 102 E HA -0.178 4.168 4.350 -0.006 0.000 0.194 102 E C 2.116 178.461 176.600 -0.424 0.000 0.994 102 E CA 1.812 57.898 56.400 -0.523 0.000 0.801 102 E CB -0.393 28.580 29.700 -1.211 0.000 0.743 102 E HN 0.374 nan 8.360 nan 0.000 0.453 103 T N 0.820 115.287 114.554 -0.145 0.000 2.622 103 T HA -0.169 4.177 4.350 -0.006 0.000 0.266 103 T C 1.871 176.578 174.700 0.012 0.000 1.047 103 T CA 1.274 63.435 62.100 0.101 0.000 1.159 103 T CB -0.351 68.589 68.868 0.120 0.000 0.863 103 T HN 0.069 nan 8.240 nan 0.000 0.422 104 I N 0.716 121.274 120.570 -0.019 0.000 2.394 104 I HA -0.085 4.082 4.170 -0.006 0.000 0.251 104 I C 2.330 178.480 176.117 0.054 0.000 1.136 104 I CA 0.680 61.973 61.300 -0.011 0.000 1.425 104 I CB -0.522 37.477 38.000 -0.002 0.000 1.079 104 I HN 0.308 nan 8.210 nan 0.000 0.425 105 C N -0.312 119.025 119.300 0.061 0.000 2.446 105 C HA -0.091 4.365 4.460 -0.006 0.000 0.277 105 C C 2.644 177.599 174.990 -0.058 0.000 1.275 105 C CA 0.688 59.727 59.018 0.036 0.000 1.727 105 C CB -1.246 26.503 27.740 0.015 0.000 2.010 105 C HN 0.596 nan 8.230 nan 0.000 0.486 106 L N 0.716 121.906 121.223 -0.055 0.000 2.046 106 L HA -0.082 4.254 4.340 -0.006 0.000 0.208 106 L C 2.312 179.096 176.870 -0.143 0.000 1.077 106 L CA 1.808 56.583 54.840 -0.109 0.000 0.747 106 L CB -0.754 41.385 42.059 0.133 0.000 0.896 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 L N -1.386 119.816 121.223 -0.034 0.000 2.017 107 L HA -0.256 4.081 4.340 -0.006 0.000 0.208 107 L C 2.527 179.400 176.870 0.005 0.000 1.073 107 L CA 1.385 56.222 54.840 -0.004 0.000 0.745 107 L CB -0.671 41.242 42.059 -0.243 0.000 0.894 107 L HN 0.287 nan 8.230 nan 0.000 0.432 108 L N -0.381 120.836 121.223 -0.011 0.000 2.046 108 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 108 L C 2.918 179.716 176.870 -0.120 0.000 1.077 108 L CA 1.139 55.979 54.840 -0.001 0.000 0.747 108 L CB -0.811 41.275 42.059 0.046 0.000 0.896 108 L HN 0.260 nan 8.230 nan 0.000 0.432 109 A N -0.611 122.093 122.820 -0.193 0.000 1.908 109 A HA -0.244 4.072 4.320 -0.006 0.000 0.218 109 A C 2.057 179.445 177.584 -0.327 0.000 1.181 109 A CA 1.564 53.431 52.037 -0.283 0.000 0.627 109 A CB -0.790 17.998 19.000 -0.355 0.000 0.818 109 A HN 0.343 nan 8.150 nan 0.000 0.445 110 Y N -0.160 119.886 120.300 -0.422 0.000 2.293 110 Y HA -0.102 4.443 4.550 -0.007 0.000 0.291 110 Y C 2.350 177.896 175.900 -0.590 0.000 1.137 110 Y CA 1.496 59.190 58.100 -0.676 0.000 1.202 110 Y CB -0.440 37.238 38.460 -1.304 0.000 0.990 110 Y HN 0.336 nan 8.280 nan 0.000 0.537 111 K N 0.794 121.079 120.400 -0.193 0.000 2.057 111 K HA -0.126 4.191 4.320 -0.006 0.000 0.207 111 K C 1.742 178.264 176.600 -0.129 0.000 1.049 111 K CA 1.547 57.844 56.287 0.017 0.000 0.931 111 K CB -0.659 31.903 32.500 0.104 0.000 0.714 111 K HN 0.319 nan 8.250 nan 0.000 0.440 112 I N 0.334 120.785 120.570 -0.198 0.000 2.252 112 I HA -0.219 3.947 4.170 -0.006 0.000 0.245 112 I C 2.385 178.350 176.117 -0.252 0.000 1.102 112 I CA 1.070 62.239 61.300 -0.218 0.000 1.385 112 I CB -0.204 37.667 38.000 -0.215 0.000 1.064 112 I HN 0.110 nan 8.210 nan 0.000 0.414 113 K N 0.398 120.581 120.400 -0.362 0.000 2.057 113 K HA -0.118 4.198 4.320 -0.006 0.000 0.206 113 K C 0.000 176.182 176.600 -0.698 0.000 1.050 113 K CA 1.384 57.287 56.287 -0.640 0.000 0.935 113 K CB 0.105 32.028 32.500 -0.961 0.000 0.715 113 K HN 0.267 nan 8.250 nan 0.000 0.439 114 Y N -0.183 120.077 120.300 -0.067 0.000 2.470 114 Y HA 0.217 4.764 4.550 -0.004 0.000 0.352 114 Y C -1.985 173.877 175.900 -0.064 0.000 0.967 114 Y CA -2.424 55.649 58.100 -0.044 0.000 1.121 114 Y CB 0.890 39.331 38.460 -0.032 0.000 1.149 114 Y HN 0.079 nan 8.280 nan 0.000 0.641 115 P HA -0.099 nan 4.420 nan 0.000 0.226 115 P C 0.622 177.829 177.300 -0.156 0.000 1.153 115 P CA 1.358 64.407 63.100 -0.085 0.000 0.777 115 P CB 0.660 32.322 31.700 -0.063 0.000 0.794 116 E N -0.512 119.680 120.200 -0.014 0.000 2.474 116 E HA 0.078 4.424 4.350 -0.006 0.000 0.195 116 E C 0.355 177.071 176.600 0.194 0.000 1.039 116 E CA 0.250 56.730 56.400 0.133 0.000 0.881 116 E CB -0.059 29.737 29.700 0.160 0.000 0.970 116 E HN 0.391 nan 8.360 nan 0.000 0.486 117 N N -0.448 118.272 118.700 0.035 0.000 2.160 117 N HA 0.135 4.871 4.740 -0.006 0.000 0.226 117 N C -1.081 174.530 175.510 0.169 0.000 1.256 117 N CA -0.090 53.059 53.050 0.165 0.000 0.890 117 N CB 0.953 39.516 38.487 0.126 0.000 1.116 117 N HN -0.077 nan 8.380 nan 0.000 0.517 118 F N 0.734 120.455 119.950 -0.383 0.000 2.630 118 F HA 0.499 5.022 4.527 -0.008 0.000 0.325 118 F C -1.908 173.581 175.800 -0.518 0.000 1.184 118 F CA -0.899 57.021 58.000 -0.134 0.000 1.011 118 F CB 0.921 39.941 39.000 0.034 0.000 1.268 118 F HN -0.255 nan 8.300 nan 0.000 0.480 119 F N 6.001 125.916 119.950 -0.059 0.000 2.578 119 F HA 0.708 5.230 4.527 -0.008 0.000 0.311 119 F C -1.206 174.626 175.800 0.053 0.000 1.094 119 F CA -0.894 57.157 58.000 0.085 0.000 0.923 119 F CB 2.192 41.235 39.000 0.071 0.000 1.230 119 F HN 0.180 nan 8.300 nan 0.000 0.450 120 L N 4.217 125.626 121.223 0.310 0.000 2.381 120 L HA 0.578 4.914 4.340 -0.006 0.000 0.274 120 L C -0.815 176.144 176.870 0.149 0.000 0.988 120 L CA -0.563 54.413 54.840 0.227 0.000 0.824 120 L CB 1.837 43.955 42.059 0.099 0.000 1.263 120 L HN 0.490 nan 8.230 nan 0.000 0.410 121 L N 2.130 123.450 121.223 0.161 0.000 2.400 121 L HA 0.553 4.889 4.340 -0.006 0.000 0.264 121 L C 0.294 177.132 176.870 -0.053 0.000 1.061 121 L CA -0.790 54.059 54.840 0.015 0.000 0.799 121 L CB 1.401 43.448 42.059 -0.020 0.000 1.240 121 L HN 0.581 nan 8.230 nan 0.000 0.461 122 R N -0.062 120.349 120.500 -0.149 0.000 2.265 122 R HA 0.424 4.760 4.340 -0.006 0.000 0.314 122 R C -0.146 175.909 176.300 -0.408 0.000 1.053 122 R CA -0.165 55.785 56.100 -0.251 0.000 0.931 122 R CB 1.130 31.321 30.300 -0.182 0.000 1.024 122 R HN 0.807 nan 8.270 nan 0.000 0.457 123 G N 1.560 109.948 108.800 -0.687 0.000 2.521 123 G HA2 0.012 3.968 3.960 -0.006 0.000 0.323 123 G HA3 0.012 3.968 3.960 -0.006 0.000 0.323 123 G C 0.567 175.018 174.900 -0.750 0.000 1.211 123 G CA -0.716 43.691 45.100 -1.155 0.000 0.979 123 G HN 0.833 nan 8.290 nan 0.000 0.490 124 N N -0.866 117.362 118.700 -0.788 0.000 2.443 124 N HA -0.151 4.585 4.740 -0.006 0.000 0.184 124 N C 1.064 176.305 175.510 -0.449 0.000 1.037 124 N CA 1.135 53.771 53.050 -0.690 0.000 0.896 124 N CB -0.325 37.257 38.487 -1.509 0.000 0.959 124 N HN 0.659 nan 8.380 nan 0.000 0.442 125 H N -0.145 118.690 119.070 -0.392 0.000 2.548 125 H HA 0.144 4.696 4.556 -0.007 0.000 0.265 125 H C 0.013 175.191 175.328 -0.250 0.000 0.969 125 H CA 0.248 56.178 56.048 -0.196 0.000 1.155 125 H CB 0.460 30.154 29.762 -0.112 0.000 1.394 125 H HN 0.286 nan 8.280 nan 0.000 0.570 126 E N 1.102 121.086 120.200 -0.360 0.000 2.261 126 E HA 0.134 4.480 4.350 -0.006 0.000 0.308 126 E C -0.925 175.619 176.600 -0.092 0.000 1.400 126 E CA -0.114 55.938 56.400 -0.580 0.000 1.542 126 E CB -0.061 29.138 29.700 -0.835 0.000 1.369 126 E HN 0.208 nan 8.360 nan 0.000 0.493 127 C N 0.164 119.535 119.300 0.119 0.000 2.947 127 C HA 0.593 5.049 4.460 -0.006 0.000 0.401 127 C C 1.536 176.696 174.990 0.284 0.000 1.019 127 C CA -0.177 58.953 59.018 0.186 0.000 1.230 127 C CB 0.334 28.153 27.740 0.131 0.000 1.644 127 C HN 0.566 nan 8.230 nan 0.000 0.523 128 A N 3.624 126.600 122.820 0.260 0.000 1.908 128 A HA -0.067 4.249 4.320 -0.006 0.000 0.218 128 A C 2.230 180.067 177.584 0.422 0.000 1.181 128 A CA 2.620 54.856 52.037 0.333 0.000 0.627 128 A CB -0.676 18.348 19.000 0.040 0.000 0.818 128 A HN 1.120 nan 8.150 nan 0.000 0.445 129 S N -0.358 115.506 115.700 0.272 0.000 2.370 129 S HA -0.132 4.334 4.470 -0.006 0.000 0.226 129 S C 1.767 176.511 174.600 0.240 0.000 1.033 129 S CA 1.551 59.883 58.200 0.221 0.000 1.011 129 S CB -0.298 63.001 63.200 0.166 0.000 0.852 129 S HN 0.494 nan 8.310 nan 0.000 0.457 130 I N 2.577 123.312 120.570 0.276 0.000 2.339 130 I HA -0.034 4.133 4.170 -0.006 0.000 0.245 130 I C 1.925 178.273 176.117 0.384 0.000 1.096 130 I CA 1.104 62.583 61.300 0.298 0.000 1.408 130 I CB -1.662 36.420 38.000 0.136 0.000 1.092 130 I HN 0.385 nan 8.210 nan 0.000 0.423 131 N N 1.334 120.297 118.700 0.438 0.000 2.515 131 N HA -0.192 4.545 4.740 -0.006 0.000 0.185 131 N C 1.675 177.485 175.510 0.501 0.000 1.109 131 N CA 0.637 54.025 53.050 0.564 0.000 0.903 131 N CB -0.472 38.411 38.487 0.660 0.000 0.969 131 N HN 0.092 nan 8.380 nan 0.000 0.450 132 R N 0.790 121.520 120.500 0.385 0.000 2.081 132 R HA 0.152 4.488 4.340 -0.006 0.000 0.235 132 R C 1.643 177.905 176.300 -0.063 0.000 1.131 132 R CA 1.300 57.422 56.100 0.036 0.000 0.960 132 R CB -0.460 29.823 30.300 -0.028 0.000 0.856 132 R HN 0.411 nan 8.270 nan 0.000 0.436 133 I N -1.449 119.099 120.570 -0.037 0.000 2.400 133 I HA -0.122 4.045 4.170 -0.006 0.000 0.248 133 I C 0.874 176.811 176.117 -0.300 0.000 1.109 133 I CA 0.851 61.989 61.300 -0.271 0.000 1.425 133 I CB 0.041 37.725 38.000 -0.526 0.000 1.094 133 I HN 0.101 nan 8.210 nan 0.000 0.425 134 Y N 0.235 120.646 120.300 0.185 0.000 2.524 134 Y HA 0.384 4.929 4.550 -0.007 0.000 0.266 134 Y C 1.481 177.505 175.900 0.207 0.000 1.180 134 Y CA 0.269 58.493 58.100 0.205 0.000 1.244 134 Y CB 0.730 39.375 38.460 0.308 0.000 1.125 134 Y HN 0.201 nan 8.280 nan 0.000 0.524 135 G N -1.274 107.706 108.800 0.299 0.000 2.797 135 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.195 135 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.195 135 G C 0.908 175.986 174.900 0.297 0.000 1.026 135 G CA 0.060 45.312 45.100 0.253 0.000 0.759 135 G HN 0.209 nan 8.290 nan 0.000 0.475 136 F N 1.233 121.308 119.950 0.208 0.000 2.186 136 F HA 0.171 4.693 4.527 -0.008 0.000 0.299 136 F C 2.191 178.055 175.800 0.107 0.000 1.090 136 F CA 1.593 59.712 58.000 0.198 0.000 1.307 136 F CB -0.441 38.748 39.000 0.316 0.000 1.019 136 F HN 0.285 nan 8.300 nan 0.000 0.489 137 Y N 1.173 121.362 120.300 -0.185 0.000 2.128 137 Y HA -0.280 4.265 4.550 -0.007 0.000 0.284 137 Y C 2.266 177.886 175.900 -0.466 0.000 1.154 137 Y CA 2.296 59.919 58.100 -0.795 0.000 1.149 137 Y CB -0.670 37.234 38.460 -0.926 0.000 0.976 137 Y HN 0.029 nan 8.280 nan 0.000 0.505 138 D N 0.093 120.425 120.400 -0.112 0.000 2.117 138 D HA -0.198 4.438 4.640 -0.006 0.000 0.197 138 D C 2.035 178.234 176.300 -0.169 0.000 0.987 138 D CA 1.614 55.535 54.000 -0.132 0.000 0.829 138 D CB -0.326 40.483 40.800 0.016 0.000 0.961 138 D HN 0.618 nan 8.370 nan 0.000 0.460 139 E N 0.044 120.182 120.200 -0.102 0.000 2.051 139 E HA -0.157 4.189 4.350 -0.006 0.000 0.192 139 E C 2.133 178.658 176.600 -0.125 0.000 0.991 139 E CA 1.015 57.382 56.400 -0.056 0.000 0.799 139 E CB 0.058 29.799 29.700 0.069 0.000 0.748 139 E HN 0.172 nan 8.360 nan 0.000 0.449 140 C N 0.843 119.964 119.300 -0.299 0.000 2.413 140 C HA -0.111 4.345 4.460 -0.006 0.000 0.276 140 C C 2.646 177.534 174.990 -0.169 0.000 1.248 140 C CA 1.132 60.022 59.018 -0.213 0.000 1.742 140 C CB -0.772 26.777 27.740 -0.319 0.000 2.017 140 C HN 0.482 nan 8.230 nan 0.000 0.481 141 K N 0.710 120.890 120.400 -0.367 0.000 2.097 141 K HA -0.173 4.143 4.320 -0.006 0.000 0.205 141 K C 2.362 178.852 176.600 -0.184 0.000 1.050 141 K CA 1.283 57.372 56.287 -0.330 0.000 0.938 141 K CB -0.237 31.943 32.500 -0.534 0.000 0.718 141 K HN 0.447 nan 8.250 nan 0.000 0.442 142 R N 0.293 120.698 120.500 -0.160 0.000 2.062 142 R HA -0.042 4.294 4.340 -0.006 0.000 0.229 142 R C 2.026 178.250 176.300 -0.126 0.000 1.128 142 R CA 1.400 57.431 56.100 -0.114 0.000 0.960 142 R CB 0.069 30.318 30.300 -0.084 0.000 0.855 142 R HN 0.110 nan 8.270 nan 0.000 0.432 143 R N -1.964 118.460 120.500 -0.127 0.000 2.223 143 R HA 0.108 4.444 4.340 -0.006 0.000 0.198 143 R C 0.357 176.279 176.300 -0.630 0.000 0.984 143 R CA 0.609 56.539 56.100 -0.284 0.000 1.018 143 R CB 0.424 30.622 30.300 -0.169 0.000 0.945 143 R HN 0.211 nan 8.270 nan 0.000 0.479 144 Y N -0.615 119.654 120.300 -0.052 0.000 2.380 144 Y HA 0.235 4.783 4.550 -0.004 0.000 0.135 144 Y C -0.271 175.596 175.900 -0.055 0.000 1.656 144 Y CA -0.884 57.195 58.100 -0.035 0.000 1.574 144 Y CB 0.253 38.712 38.460 -0.001 0.000 1.137 144 Y HN -0.056 nan 8.280 nan 0.000 0.310 145 N N -0.738 118.052 118.700 0.149 0.000 2.934 145 N HA 0.248 4.984 4.740 -0.006 0.000 0.253 145 N C -0.324 175.208 175.510 0.036 0.000 1.466 145 N CA -0.385 52.688 53.050 0.037 0.000 0.858 145 N CB 0.496 39.007 38.487 0.040 0.000 1.459 145 N HN 0.361 nan 8.380 nan 0.000 0.532 146 I N -2.851 117.724 120.570 0.009 0.000 2.676 146 I HA 0.114 4.280 4.170 -0.006 0.000 0.259 146 I C 1.856 178.108 176.117 0.225 0.000 1.194 146 I CA 1.014 62.376 61.300 0.105 0.000 1.473 146 I CB -0.255 37.795 38.000 0.082 0.000 1.096 146 I HN 0.700 nan 8.210 nan 0.000 0.443 147 K N 0.798 121.273 120.400 0.125 0.000 2.097 147 K HA -0.158 4.158 4.320 -0.006 0.000 0.206 147 K C 2.104 178.738 176.600 0.057 0.000 1.049 147 K CA 1.550 57.889 56.287 0.086 0.000 0.933 147 K CB -0.203 32.323 32.500 0.042 0.000 0.717 147 K HN 0.387 nan 8.250 nan 0.000 0.442 148 L N 0.351 121.611 121.223 0.062 0.000 2.141 148 L HA -0.087 4.249 4.340 -0.006 0.000 0.209 148 L C 1.913 178.850 176.870 0.111 0.000 1.094 148 L CA 1.496 56.331 54.840 -0.008 0.000 0.763 148 L CB -0.585 41.457 42.059 -0.028 0.000 0.908 148 L HN 0.398 nan 8.230 nan 0.000 0.437 149 W N 0.829 122.145 121.300 0.026 0.000 2.335 149 W HA -0.301 4.358 4.660 -0.002 0.000 0.311 149 W C 2.585 179.183 176.519 0.131 0.000 1.213 149 W CA 2.320 59.717 57.345 0.086 0.000 1.274 149 W CB -0.248 29.208 29.460 -0.007 0.000 1.148 149 W HN 0.090 nan 8.180 nan 0.000 0.498 150 K N -0.092 120.267 120.400 -0.068 0.000 2.097 150 K HA -0.116 4.201 4.320 -0.006 0.000 0.205 150 K C 1.970 178.441 176.600 -0.215 0.000 1.050 150 K CA 2.419 58.548 56.287 -0.263 0.000 0.938 150 K CB -0.947 31.498 32.500 -0.093 0.000 0.718 150 K HN 0.118 nan 8.250 nan 0.000 0.442 151 T N 0.634 115.087 114.554 -0.168 0.000 2.684 151 T HA -0.115 4.231 4.350 -0.006 0.000 0.267 151 T C 1.450 175.965 174.700 -0.308 0.000 1.036 151 T CA 1.656 63.614 62.100 -0.237 0.000 1.148 151 T CB -0.432 68.263 68.868 -0.287 0.000 0.863 151 T HN 0.114 nan 8.240 nan 0.000 0.436 152 F N 1.799 121.572 119.950 -0.295 0.000 2.095 152 F HA -0.152 4.374 4.527 -0.003 0.000 0.298 152 F C 2.876 178.162 175.800 -0.857 0.000 1.104 152 F CA 1.214 58.889 58.000 -0.542 0.000 1.232 152 F CB -1.433 37.393 39.000 -0.291 0.000 0.987 152 F HN 0.099 nan 8.300 nan 0.000 0.475 153 T N -0.448 113.864 114.554 -0.405 0.000 2.665 153 T HA -0.221 4.125 4.350 -0.006 0.000 0.268 153 T C 1.473 176.089 174.700 -0.139 0.000 1.035 153 T CA 1.820 63.755 62.100 -0.276 0.000 1.151 153 T CB -0.449 68.184 68.868 -0.392 0.000 0.862 153 T HN 0.163 nan 8.240 nan 0.000 0.438 154 D N 0.135 120.443 120.400 -0.152 0.000 2.178 154 D HA -0.066 4.570 4.640 -0.006 0.000 0.201 154 D C 2.268 178.560 176.300 -0.012 0.000 0.980 154 D CA 0.579 54.537 54.000 -0.070 0.000 0.842 154 D CB -0.652 40.098 40.800 -0.082 0.000 0.948 154 D HN 0.398 nan 8.370 nan 0.000 0.472 155 C N 0.090 119.362 119.300 -0.046 0.000 2.476 155 C HA -0.114 4.342 4.460 -0.006 0.000 0.278 155 C C 2.530 177.672 174.990 0.254 0.000 1.274 155 C CA 0.126 59.203 59.018 0.099 0.000 1.713 155 C CB -1.399 26.370 27.740 0.049 0.000 2.039 155 C HN 0.134 nan 8.230 nan 0.000 0.484 156 F N 2.083 122.105 119.950 0.120 0.000 2.161 156 F HA -0.054 4.470 4.527 -0.005 0.000 0.300 156 F C 2.178 177.981 175.800 0.005 0.000 1.089 156 F CA 1.339 59.369 58.000 0.050 0.000 1.282 156 F CB -1.451 37.584 39.000 0.058 0.000 1.010 156 F HN 0.314 nan 8.300 nan 0.000 0.485 157 N N -0.951 117.873 118.700 0.206 0.000 2.520 157 N HA -0.115 4.621 4.740 -0.006 0.000 0.185 157 N C 1.400 176.964 175.510 0.090 0.000 1.068 157 N CA 0.790 53.909 53.050 0.116 0.000 0.911 157 N CB -0.491 38.042 38.487 0.077 0.000 0.961 157 N HN 0.232 nan 8.380 nan 0.000 0.446 158 C N 0.014 119.382 119.300 0.112 0.000 3.038 158 C HA 0.348 4.804 4.460 -0.006 0.000 0.279 158 C C 0.991 175.996 174.990 0.025 0.000 1.276 158 C CA -0.906 58.181 59.018 0.117 0.000 1.697 158 C CB -0.906 26.961 27.740 0.212 0.000 2.032 158 C HN 0.249 nan 8.230 nan 0.000 0.636 159 L N 3.474 124.614 121.223 -0.138 0.000 2.483 159 L HA 0.198 4.534 4.340 -0.006 0.000 0.276 159 L C -1.697 175.072 176.870 -0.168 0.000 1.213 159 L CA -0.888 53.712 54.840 -0.401 0.000 0.843 159 L CB 0.222 42.057 42.059 -0.373 0.000 1.107 159 L HN 0.013 nan 8.230 nan 0.000 0.487 160 P HA 0.055 nan 4.420 nan 0.000 0.274 160 P C 0.071 177.337 177.300 -0.058 0.000 1.246 160 P CA -0.194 62.885 63.100 -0.036 0.000 0.795 160 P CB 1.220 32.936 31.700 0.028 0.000 1.006 161 I N -1.025 119.522 120.570 -0.039 0.000 4.032 161 I HA 0.309 4.476 4.170 -0.006 0.000 0.313 161 I C 1.093 177.162 176.117 -0.080 0.000 1.272 161 I CA 0.055 61.327 61.300 -0.047 0.000 1.307 161 I CB -0.605 37.390 38.000 -0.008 0.000 1.155 161 I HN 0.357 nan 8.210 nan 0.000 0.431 162 A N 0.591 123.345 122.820 -0.109 0.000 2.609 162 A HA 0.896 5.212 4.320 -0.006 0.000 0.291 162 A C -1.394 176.047 177.584 -0.239 0.000 1.096 162 A CA -0.118 51.769 52.037 -0.250 0.000 0.684 162 A CB 1.705 20.527 19.000 -0.297 0.000 1.282 162 A HN 0.102 nan 8.150 nan 0.000 0.412 163 A N 0.400 123.007 122.820 -0.356 0.000 2.486 163 A HA 0.787 5.103 4.320 -0.006 0.000 0.300 163 A C -1.222 176.199 177.584 -0.272 0.000 1.048 163 A CA -0.346 51.534 52.037 -0.262 0.000 0.696 163 A CB 0.921 19.785 19.000 -0.227 0.000 1.278 163 A HN 0.845 nan 8.150 nan 0.000 0.405 164 I N 2.036 122.519 120.570 -0.145 0.000 2.389 164 I HA 0.361 4.527 4.170 -0.006 0.000 0.288 164 I C -0.730 175.346 176.117 -0.068 0.000 0.999 164 I CA -0.954 60.314 61.300 -0.053 0.000 1.129 164 I CB 1.987 40.017 38.000 0.050 0.000 1.288 164 I HN 0.311 nan 8.210 nan 0.000 0.444 165 V N 5.461 125.343 119.914 -0.053 0.000 2.385 165 V HA 0.147 4.263 4.120 -0.006 0.000 0.269 165 V C 0.209 176.287 176.094 -0.028 0.000 1.043 165 V CA -0.352 61.912 62.300 -0.060 0.000 0.906 165 V CB 0.738 32.523 31.823 -0.064 0.000 0.995 165 V HN 0.818 nan 8.190 nan 0.000 0.467 166 D N 3.870 124.250 120.400 -0.033 0.000 2.701 166 D HA -0.219 4.417 4.640 -0.006 0.000 0.235 166 D C 0.937 177.235 176.300 -0.003 0.000 1.155 166 D CA 1.298 55.287 54.000 -0.019 0.000 0.649 166 D CB -0.668 40.120 40.800 -0.020 0.000 1.050 166 D HN 1.032 nan 8.370 nan 0.000 0.425 167 E N -2.278 117.924 120.200 0.004 0.000 3.065 167 E HA -0.325 4.021 4.350 -0.006 0.000 0.277 167 E C 1.127 177.747 176.600 0.034 0.000 1.008 167 E CA 1.126 57.538 56.400 0.019 0.000 0.864 167 E CB -0.306 29.399 29.700 0.009 0.000 1.439 167 E HN 0.356 nan 8.360 nan 0.000 0.445 168 K N -0.848 119.577 120.400 0.043 0.000 2.548 168 K HA 0.296 4.612 4.320 -0.006 0.000 0.209 168 K C 0.528 177.184 176.600 0.094 0.000 1.420 168 K CA 0.304 56.625 56.287 0.057 0.000 0.985 168 K CB 1.011 33.532 32.500 0.035 0.000 1.249 168 K HN 0.091 nan 8.250 nan 0.000 0.557 169 I N 2.021 122.643 120.570 0.086 0.000 2.354 169 I HA 0.249 4.415 4.170 -0.006 0.000 0.286 169 I C -0.681 175.520 176.117 0.140 0.000 1.007 169 I CA -0.969 60.396 61.300 0.109 0.000 1.167 169 I CB 0.842 38.871 38.000 0.049 0.000 1.320 169 I HN -0.145 nan 8.210 nan 0.000 0.458 170 F N 7.179 127.173 119.950 0.073 0.000 2.411 170 F HA 0.436 4.959 4.527 -0.006 0.000 0.355 170 F C -0.148 175.678 175.800 0.042 0.000 1.117 170 F CA -0.336 57.709 58.000 0.075 0.000 1.139 170 F CB 0.477 39.581 39.000 0.174 0.000 1.120 170 F HN 0.395 nan 8.300 nan 0.000 0.493 171 C N 5.799 124.777 119.300 -0.536 0.000 2.379 171 C HA 0.775 5.231 4.460 -0.006 0.000 0.323 171 C C -0.321 174.346 174.990 -0.538 0.000 1.262 171 C CA -0.992 57.801 59.018 -0.376 0.000 1.581 171 C CB -0.399 27.198 27.740 -0.238 0.000 2.221 171 C HN 1.087 nan 8.230 nan 0.000 0.497 172 C N 1.303 120.432 119.300 -0.285 0.000 3.321 172 C HA 0.571 5.027 4.460 -0.006 0.000 0.329 172 C C 1.080 176.016 174.990 -0.089 0.000 1.394 172 C CA -0.497 58.408 59.018 -0.189 0.000 1.291 172 C CB 0.586 28.247 27.740 -0.132 0.000 1.606 172 C HN 0.995 nan 8.230 nan 0.000 0.463 173 H N 0.647 119.618 119.070 -0.165 0.000 2.307 173 H HA 0.209 4.761 4.556 -0.006 0.000 0.303 173 H C 1.732 176.945 175.328 -0.192 0.000 1.073 173 H CA 3.108 59.036 56.048 -0.199 0.000 1.338 173 H CB -0.205 29.386 29.762 -0.284 0.000 1.389 173 H HN 0.903 nan 8.280 nan 0.000 0.503 174 G N -1.613 107.025 108.800 -0.270 0.000 2.695 174 G HA2 0.450 4.406 3.960 -0.006 0.000 0.219 174 G HA3 0.450 4.406 3.960 -0.006 0.000 0.219 174 G C 0.427 175.338 174.900 0.018 0.000 1.295 174 G CA 0.419 45.332 45.100 -0.311 0.000 0.882 174 G HN 0.801 nan 8.290 nan 0.000 0.570 175 G N -1.403 107.459 108.800 0.104 0.000 2.356 175 G HA2 0.387 4.343 3.960 -0.006 0.000 0.281 175 G HA3 0.387 4.343 3.960 -0.006 0.000 0.281 175 G C -1.098 173.776 174.900 -0.043 0.000 1.246 175 G CA -0.791 44.401 45.100 0.153 0.000 0.889 175 G HN 0.374 nan 8.290 nan 0.000 0.486 176 L N 0.373 121.296 121.223 -0.499 0.000 2.476 176 L HA 0.602 4.938 4.340 -0.006 0.000 0.255 176 L C 0.772 177.646 176.870 0.007 0.000 1.218 176 L CA -0.301 54.244 54.840 -0.491 0.000 0.819 176 L CB 1.290 42.776 42.059 -0.955 0.000 1.119 176 L HN 0.519 nan 8.230 nan 0.000 0.485 177 S N -0.092 115.617 115.700 0.014 0.000 2.526 177 S HA 0.481 4.947 4.470 -0.006 0.000 0.293 177 S C -1.975 172.383 174.600 -0.403 0.000 1.092 177 S CA -1.453 56.688 58.200 -0.099 0.000 0.980 177 S CB 1.828 64.999 63.200 -0.049 0.000 1.048 177 S HN 0.382 nan 8.310 nan 0.000 0.483 178 P HA 0.050 nan 4.420 nan 0.000 0.230 178 P C 0.069 177.107 177.300 -0.437 0.000 1.158 178 P CA 0.780 63.228 63.100 -1.086 0.000 0.769 178 P CB 0.065 30.729 31.700 -1.726 0.000 0.807 179 D N -0.638 119.591 120.400 -0.285 0.000 2.349 179 D HA 0.026 4.662 4.640 -0.006 0.000 0.215 179 D C 0.614 176.889 176.300 -0.043 0.000 1.016 179 D CA 0.203 54.127 54.000 -0.126 0.000 0.870 179 D CB -0.208 40.547 40.800 -0.076 0.000 0.917 179 D HN 0.147 nan 8.370 nan 0.000 0.524 180 L N 1.980 123.191 121.223 -0.021 0.000 2.356 180 L HA 0.120 4.456 4.340 -0.006 0.000 0.282 180 L C 0.867 177.822 176.870 0.142 0.000 1.132 180 L CA 0.206 55.081 54.840 0.058 0.000 0.923 180 L CB 0.594 42.681 42.059 0.047 0.000 1.278 180 L HN -0.253 nan 8.230 nan 0.000 0.436 181 Q N 1.349 121.216 119.800 0.113 0.000 2.349 181 Q HA 0.268 4.605 4.340 -0.006 0.000 0.209 181 Q C 0.431 176.542 176.000 0.185 0.000 0.920 181 Q CA 0.429 56.316 55.803 0.140 0.000 0.901 181 Q CB 0.414 29.194 28.738 0.070 0.000 1.021 181 Q HN 0.611 nan 8.270 nan 0.000 0.519 182 S N -0.579 115.199 115.700 0.130 0.000 2.549 182 S HA 0.399 4.865 4.470 -0.006 0.000 0.280 182 S C 0.616 175.248 174.600 0.054 0.000 1.109 182 S CA -0.515 57.758 58.200 0.122 0.000 0.905 182 S CB 0.831 64.078 63.200 0.079 0.000 1.081 182 S HN -0.078 nan 8.310 nan 0.000 0.477 183 M N 2.125 121.735 119.600 0.018 0.000 2.296 183 M HA 0.021 4.498 4.480 -0.006 0.000 0.265 183 M C 1.722 178.052 176.300 0.051 0.000 1.064 183 M CA 1.188 56.501 55.300 0.021 0.000 1.109 183 M CB -1.544 31.065 32.600 0.015 0.000 1.396 183 M HN 0.830 nan 8.290 nan 0.000 0.430 184 E N 0.851 121.079 120.200 0.046 0.000 2.209 184 E HA -0.187 4.160 4.350 -0.006 0.000 0.196 184 E C 1.887 178.514 176.600 0.044 0.000 0.993 184 E CA 1.390 57.816 56.400 0.043 0.000 0.819 184 E CB -0.107 29.615 29.700 0.037 0.000 0.745 184 E HN 0.560 nan 8.360 nan 0.000 0.477 185 Q N -0.459 119.369 119.800 0.048 0.000 2.170 185 Q HA -0.130 4.206 4.340 -0.006 0.000 0.203 185 Q C 2.207 178.239 176.000 0.053 0.000 0.976 185 Q CA 1.476 57.307 55.803 0.046 0.000 0.858 185 Q CB -0.112 28.654 28.738 0.046 0.000 0.907 185 Q HN 0.424 nan 8.270 nan 0.000 0.433 186 I N 0.189 120.799 120.570 0.067 0.000 2.233 186 I HA -0.228 3.938 4.170 -0.006 0.000 0.243 186 I C 2.278 178.430 176.117 0.059 0.000 1.093 186 I CA 0.947 62.291 61.300 0.074 0.000 1.380 186 I CB -0.245 37.821 38.000 0.109 0.000 1.067 186 I HN 0.109 nan 8.210 nan 0.000 0.413 187 R N 0.683 121.216 120.500 0.055 0.000 2.127 187 R HA -0.116 4.220 4.340 -0.006 0.000 0.238 187 R C 2.274 178.599 176.300 0.042 0.000 1.134 187 R CA 1.024 57.152 56.100 0.047 0.000 0.975 187 R CB -0.316 30.010 30.300 0.043 0.000 0.865 187 R HN 0.378 nan 8.270 nan 0.000 0.447 188 R N 0.480 121.004 120.500 0.040 0.000 2.235 188 R HA 0.069 4.405 4.340 -0.006 0.000 0.213 188 R C 0.572 176.894 176.300 0.036 0.000 1.059 188 R CA 0.340 56.462 56.100 0.035 0.000 0.997 188 R CB -0.080 30.239 30.300 0.032 0.000 0.884 188 R HN 0.151 nan 8.270 nan 0.000 0.462 189 I N 2.111 122.705 120.570 0.039 0.000 2.598 189 I HA -0.049 4.117 4.170 -0.006 0.000 0.284 189 I C 0.509 176.649 176.117 0.039 0.000 1.140 189 I CA 0.416 61.739 61.300 0.039 0.000 1.420 189 I CB 0.658 38.683 38.000 0.042 0.000 1.387 189 I HN -0.047 nan 8.210 nan 0.000 0.553 190 M N 6.756 126.378 119.600 0.037 0.000 2.274 190 M HA 0.444 4.921 4.480 -0.006 0.000 0.344 190 M C -0.124 176.200 176.300 0.041 0.000 1.161 190 M CA -0.078 55.244 55.300 0.037 0.000 1.126 190 M CB 1.152 33.771 32.600 0.032 0.000 1.522 190 M HN 0.491 nan 8.290 nan 0.000 0.461 191 R N 1.581 122.108 120.500 0.045 0.000 2.807 191 R HA 0.614 4.951 4.340 -0.006 0.000 0.276 191 R C -2.428 173.901 176.300 0.048 0.000 0.979 191 R CA -1.684 54.446 56.100 0.051 0.000 0.928 191 R CB 1.143 31.481 30.300 0.063 0.000 1.191 191 R HN 0.449 nan 8.270 nan 0.000 0.471 192 P HA 0.090 nan 4.420 nan 0.000 0.274 192 P C -0.756 176.570 177.300 0.043 0.000 1.231 192 P CA -0.148 62.982 63.100 0.050 0.000 0.790 192 P CB 1.250 32.976 31.700 0.044 0.000 0.951 193 T N -0.104 114.478 114.554 0.047 0.000 2.923 193 T HA 0.277 4.623 4.350 -0.006 0.000 0.311 193 T C -1.009 173.721 174.700 0.051 0.000 1.183 193 T CA -0.552 61.575 62.100 0.044 0.000 1.020 193 T CB 1.593 70.486 68.868 0.042 0.000 1.165 193 T HN 0.363 nan 8.240 nan 0.000 0.482 194 D N 1.195 121.625 120.400 0.050 0.000 2.411 194 D HA 0.370 5.007 4.640 -0.006 0.000 0.251 194 D C -0.146 176.195 176.300 0.069 0.000 1.201 194 D CA -0.330 53.708 54.000 0.063 0.000 0.996 194 D CB 1.109 41.944 40.800 0.059 0.000 1.101 194 D HN 0.325 nan 8.370 nan 0.000 0.504 195 V N 3.625 123.593 119.914 0.090 0.000 2.455 195 V HA 0.256 4.372 4.120 -0.006 0.000 0.273 195 V C -1.640 174.506 176.094 0.086 0.000 1.045 195 V CA -1.046 61.320 62.300 0.110 0.000 0.976 195 V CB 0.744 32.677 31.823 0.184 0.000 0.993 195 V HN 0.551 nan 8.190 nan 0.000 0.475 196 P HA 0.175 nan 4.420 nan 0.000 0.274 196 P C 0.358 177.650 177.300 -0.014 0.000 1.256 196 P CA -0.359 62.756 63.100 0.024 0.000 0.795 196 P CB 0.765 32.477 31.700 0.020 0.000 1.038 197 D N -0.431 119.942 120.400 -0.046 0.000 2.312 197 D HA -0.116 4.520 4.640 -0.006 0.000 0.211 197 D C 0.345 176.558 176.300 -0.145 0.000 0.964 197 D CA 1.118 55.051 54.000 -0.111 0.000 0.877 197 D CB 0.371 41.117 40.800 -0.089 0.000 0.924 197 D HN 0.675 nan 8.370 nan 0.000 0.515 198 Q N -1.978 117.771 119.800 -0.084 0.000 2.575 198 Q HA 0.505 4.841 4.340 -0.006 0.000 0.290 198 Q C -0.182 175.812 176.000 -0.011 0.000 0.963 198 Q CA -0.756 55.004 55.803 -0.071 0.000 0.783 198 Q CB 1.986 30.687 28.738 -0.062 0.000 1.467 198 Q HN 0.106 nan 8.270 nan 0.000 0.402 199 G N 0.102 108.915 108.800 0.023 0.000 2.483 199 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.521 199 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.521 199 G C -0.121 174.811 174.900 0.053 0.000 1.278 199 G CA -0.283 44.839 45.100 0.037 0.000 0.965 199 G HN 0.920 nan 8.290 nan 0.000 0.504 200 L N -0.128 121.119 121.223 0.040 0.000 1.971 200 L HA 0.007 4.343 4.340 -0.006 0.000 0.215 200 L C 2.740 179.653 176.870 0.072 0.000 1.072 200 L CA 3.363 58.231 54.840 0.047 0.000 0.758 200 L CB -0.896 41.186 42.059 0.038 0.000 0.889 200 L HN 1.073 nan 8.230 nan 0.000 0.433 201 L N -0.665 120.599 121.223 0.069 0.000 2.046 201 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 201 L C 2.732 179.674 176.870 0.120 0.000 1.077 201 L CA 2.069 56.958 54.840 0.080 0.000 0.747 201 L CB -1.369 40.730 42.059 0.066 0.000 0.896 201 L HN 0.627 nan 8.230 nan 0.000 0.432 202 C N 0.231 119.607 119.300 0.126 0.000 2.388 202 C HA -0.220 4.237 4.460 -0.006 0.000 0.277 202 C C 2.527 177.680 174.990 0.271 0.000 1.210 202 C CA 1.502 60.636 59.018 0.193 0.000 1.743 202 C CB -1.119 26.648 27.740 0.046 0.000 2.047 202 C HN 0.665 nan 8.230 nan 0.000 0.458 203 D N 0.433 120.945 120.400 0.186 0.000 2.123 203 D HA -0.102 4.534 4.640 -0.006 0.000 0.196 203 D C 2.103 178.524 176.300 0.202 0.000 0.992 203 D CA 1.257 55.393 54.000 0.228 0.000 0.833 203 D CB -0.590 40.334 40.800 0.205 0.000 0.954 203 D HN 0.546 nan 8.370 nan 0.000 0.455 204 L N -0.159 121.149 121.223 0.142 0.000 2.191 204 L HA -0.165 4.171 4.340 -0.006 0.000 0.212 204 L C 1.890 178.790 176.870 0.051 0.000 1.103 204 L CA 0.484 55.385 54.840 0.101 0.000 0.769 204 L CB -0.061 42.055 42.059 0.095 0.000 0.908 204 L HN 0.043 nan 8.230 nan 0.000 0.438 205 L N -2.944 118.314 121.223 0.059 0.000 2.554 205 L HA 0.003 4.339 4.340 -0.006 0.000 0.225 205 L C 1.234 177.893 176.870 -0.352 0.000 1.104 205 L CA 1.249 56.029 54.840 -0.100 0.000 0.866 205 L CB -0.109 41.882 42.059 -0.113 0.000 1.047 205 L HN 0.227 nan 8.230 nan 0.000 0.468 206 W N -2.001 119.214 121.300 -0.142 0.000 2.782 206 W HA 0.244 4.900 4.660 -0.008 0.000 0.268 206 W C 1.370 177.973 176.519 0.141 0.000 1.043 206 W CA 0.124 57.428 57.345 -0.069 0.000 1.387 206 W CB 0.163 29.650 29.460 0.046 0.000 0.904 206 W HN -0.100 nan 8.180 nan 0.000 0.625 207 S N 1.079 117.006 115.700 0.378 0.000 2.593 207 S HA 0.316 4.782 4.470 -0.006 0.000 0.269 207 S C -0.301 174.557 174.600 0.430 0.000 1.334 207 S CA -0.140 58.342 58.200 0.471 0.000 1.015 207 S CB 1.223 64.788 63.200 0.609 0.000 0.912 207 S HN 0.002 nan 8.310 nan 0.000 0.541 208 D N 1.592 122.159 120.400 0.278 0.000 2.671 208 D HA 0.473 5.109 4.640 -0.006 0.000 0.232 208 D C -2.817 173.027 176.300 -0.761 0.000 1.114 208 D CA -1.333 52.618 54.000 -0.082 0.000 0.858 208 D CB 2.152 42.898 40.800 -0.089 0.000 1.544 208 D HN 0.373 nan 8.370 nan 0.000 0.471 209 P HA 0.186 nan 4.420 nan 0.000 0.274 209 P C -0.765 175.943 177.300 -0.987 0.000 1.231 209 P CA -0.089 61.974 63.100 -1.729 0.000 0.790 209 P CB 1.403 31.963 31.700 -1.899 0.000 0.951 210 D N 0.830 120.822 120.400 -0.679 0.000 2.970 210 D HA 0.056 4.692 4.640 -0.006 0.000 0.230 210 D C 0.643 176.991 176.300 0.079 0.000 1.276 210 D CA -0.472 53.383 54.000 -0.242 0.000 0.910 210 D CB 1.876 42.575 40.800 -0.168 0.000 1.590 210 D HN -0.125 nan 8.370 nan 0.000 0.551 211 K N 1.550 122.062 120.400 0.186 0.000 2.283 211 K HA -0.022 4.294 4.320 -0.006 0.000 0.202 211 K C 0.640 177.286 176.600 0.078 0.000 1.048 211 K CA 1.151 57.563 56.287 0.209 0.000 0.948 211 K CB -0.020 32.562 32.500 0.137 0.000 0.742 211 K HN 0.489 nan 8.250 nan 0.000 0.458 212 D N -0.641 119.785 120.400 0.043 0.000 2.369 212 D HA 0.099 4.735 4.640 -0.006 0.000 0.211 212 D C 0.010 176.321 176.300 0.018 0.000 1.077 212 D CA 0.073 54.086 54.000 0.021 0.000 0.842 212 D CB 0.564 41.372 40.800 0.013 0.000 0.947 212 D HN 0.092 nan 8.370 nan 0.000 0.509 213 V N 1.146 121.071 119.914 0.018 0.000 2.509 213 V HA 0.524 4.640 4.120 -0.006 0.000 0.284 213 V C -0.365 175.735 176.094 0.009 0.000 1.047 213 V CA -0.242 62.067 62.300 0.015 0.000 0.952 213 V CB 1.143 32.970 31.823 0.006 0.000 0.988 213 V HN 0.189 nan 8.190 nan 0.000 0.469 214 Q N 4.541 124.348 119.800 0.012 0.000 2.372 214 Q HA 0.665 5.001 4.340 -0.006 0.000 0.259 214 Q C 0.639 176.637 176.000 -0.003 0.000 0.993 214 Q CA 0.355 56.159 55.803 0.001 0.000 0.854 214 Q CB 0.903 29.646 28.738 0.010 0.000 1.231 214 Q HN 2.485 nan 8.270 nan 0.000 0.462 215 G N 0.646 109.411 108.800 -0.058 0.000 2.509 215 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.256 215 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.256 215 G C -0.413 174.338 174.900 -0.248 0.000 1.152 215 G CA -0.037 44.992 45.100 -0.119 0.000 0.951 215 G HN 1.130 nan 8.290 nan 0.000 0.559 216 W N 1.286 122.613 121.300 0.045 0.000 2.478 216 W HA 0.635 5.292 4.660 -0.006 0.000 0.318 216 W C 0.616 177.181 176.519 0.077 0.000 1.062 216 W CA 0.315 57.682 57.345 0.037 0.000 1.210 216 W CB 1.975 31.347 29.460 -0.147 0.000 1.325 216 W HN 0.956 nan 8.180 nan 0.000 0.496 217 G N 0.236 109.269 108.800 0.389 0.000 2.730 217 G HA2 0.589 4.545 3.960 -0.006 0.000 0.289 217 G HA3 0.589 4.545 3.960 -0.006 0.000 0.289 217 G C -1.167 173.964 174.900 0.385 0.000 1.341 217 G CA -0.819 44.460 45.100 0.298 0.000 0.932 217 G HN 0.506 nan 8.290 nan 0.000 0.481 218 E N 0.088 120.439 120.200 0.252 0.000 2.360 218 E HA 0.357 4.703 4.350 -0.006 0.000 0.269 218 E C -0.068 176.611 176.600 0.132 0.000 1.022 218 E CA -0.701 55.812 56.400 0.187 0.000 0.887 218 E CB 0.669 nan 29.700 nan 0.000 0.990 218 E HN 0.509 nan 8.360 nan 0.000 0.426 219 N N 1.772 120.519 118.700 0.078 0.000 2.422 219 N HA 0.077 4.813 4.740 -0.006 0.000 0.266 219 N C -0.487 175.044 175.510 0.034 0.000 1.007 219 N CA -0.498 52.593 53.050 0.068 0.000 0.941 219 N CB 1.430 39.964 38.487 0.078 0.000 1.115 219 N HN 0.487 nan 8.380 nan 0.000 0.492 220 D N 2.744 123.168 120.400 0.040 0.000 2.351 220 D HA -0.069 4.567 4.640 -0.006 0.000 0.216 220 D C 1.262 177.586 176.300 0.041 0.000 0.968 220 D CA 0.731 54.750 54.000 0.031 0.000 0.899 220 D CB 0.276 41.092 40.800 0.027 0.000 0.907 220 D HN 0.556 nan 8.370 nan 0.000 0.514 221 R N -0.419 120.121 120.500 0.067 0.000 2.237 221 R HA 0.035 4.371 4.340 -0.006 0.000 0.219 221 R C 1.591 177.906 176.300 0.024 0.000 1.080 221 R CA 0.822 56.986 56.100 0.107 0.000 0.995 221 R CB 0.056 30.507 30.300 0.253 0.000 0.875 221 R HN 0.186 nan 8.270 nan 0.000 0.462 222 G N -0.137 108.639 108.800 -0.040 0.000 2.175 222 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.244 222 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.244 222 G C -0.027 174.739 174.900 -0.224 0.000 0.982 222 G CA 0.010 45.049 45.100 -0.103 0.000 0.641 222 G HN 0.157 nan 8.290 nan 0.000 0.527 223 V N -0.189 119.549 119.914 -0.294 0.000 2.841 223 V HA 0.849 4.965 4.120 -0.006 0.000 0.310 223 V C 0.958 176.835 176.094 -0.361 0.000 1.090 223 V CA 0.499 62.504 62.300 -0.491 0.000 0.930 223 V CB 1.366 32.535 31.823 -1.090 0.000 1.014 223 V HN 1.715 nan 8.190 nan 0.000 0.425 224 S N 2.513 117.922 115.700 -0.484 0.000 3.368 224 S HA -0.180 4.286 4.470 -0.006 0.000 0.632 224 S C -0.740 173.430 174.600 -0.716 0.000 2.690 224 S CA 1.458 59.342 58.200 -0.527 0.000 3.124 224 S CB -0.782 62.408 63.200 -0.017 0.000 0.317 224 S HN 0.850 nan 8.310 nan 0.000 1.617 225 F N 0.303 120.388 119.950 0.226 0.000 2.675 225 F HA 0.634 5.157 4.527 -0.007 0.000 0.324 225 F C 0.647 176.650 175.800 0.338 0.000 1.106 225 F CA 0.061 58.242 58.000 0.302 0.000 0.970 225 F CB 1.495 40.768 39.000 0.456 0.000 1.385 225 F HN 0.747 nan 8.300 nan 0.000 0.489 226 T N -0.780 114.077 114.554 0.506 0.000 2.945 226 T HA 0.823 5.169 4.350 -0.006 0.000 0.286 226 T C -0.982 173.867 174.700 0.249 0.000 1.025 226 T CA -0.595 61.652 62.100 0.245 0.000 1.039 226 T CB 1.542 70.443 68.868 0.056 0.000 1.068 226 T HN 0.520 nan 8.240 nan 0.000 0.497 227 F N -1.392 118.478 119.950 -0.133 0.000 2.599 227 F HA 0.865 5.389 4.527 -0.006 0.000 0.311 227 F C 0.039 175.697 175.800 -0.237 0.000 1.076 227 F CA -1.325 56.392 58.000 -0.472 0.000 0.937 227 F CB 1.048 39.486 39.000 -0.936 0.000 1.282 227 F HN 0.917 nan 8.300 nan 0.000 0.460 228 G N 0.033 108.794 108.800 -0.064 0.000 2.557 228 G HA2 0.516 4.472 3.960 -0.006 0.000 0.302 228 G HA3 0.516 4.472 3.960 -0.006 0.000 0.302 228 G C 0.421 175.462 174.900 0.235 0.000 1.311 228 G CA -0.662 44.495 45.100 0.095 0.000 1.030 228 G HN 1.118 nan 8.290 nan 0.000 0.509 229 A N -0.923 121.976 122.820 0.132 0.000 1.969 229 A HA 0.033 4.350 4.320 -0.006 0.000 0.218 229 A C 2.047 179.648 177.584 0.028 0.000 1.169 229 A CA 1.643 53.669 52.037 -0.020 0.000 0.635 229 A CB -0.251 18.563 19.000 -0.310 0.000 0.810 229 A HN 0.486 nan 8.150 nan 0.000 0.445 230 E N -0.092 120.114 120.200 0.009 0.000 2.216 230 E HA -0.051 4.295 4.350 -0.006 0.000 0.192 230 E C 2.159 178.777 176.600 0.030 0.000 0.988 230 E CA 0.955 57.360 56.400 0.008 0.000 0.834 230 E CB -0.515 29.178 29.700 -0.011 0.000 0.772 230 E HN 0.399 nan 8.360 nan 0.000 0.479 231 V N 0.973 120.890 119.914 0.005 0.000 2.287 231 V HA -0.233 3.884 4.120 -0.006 0.000 0.248 231 V C 2.528 178.669 176.094 0.079 0.000 1.053 231 V CA 1.398 63.682 62.300 -0.026 0.000 1.027 231 V CB -0.660 30.986 31.823 -0.296 0.000 0.646 231 V HN 0.065 nan 8.190 nan 0.000 0.447 232 V N 0.293 120.300 119.914 0.154 0.000 2.261 232 V HA -0.264 3.853 4.120 -0.006 0.000 0.246 232 V C 2.759 178.980 176.094 0.212 0.000 1.047 232 V CA 2.086 64.515 62.300 0.215 0.000 1.015 232 V CB -1.234 30.786 31.823 0.329 0.000 0.642 232 V HN 0.557 nan 8.190 nan 0.000 0.446 233 A N 0.276 123.182 122.820 0.143 0.000 1.892 233 A HA -0.294 4.022 4.320 -0.006 0.000 0.218 233 A C 2.459 180.121 177.584 0.130 0.000 1.188 233 A CA 3.134 55.237 52.037 0.110 0.000 0.631 233 A CB -0.831 18.196 19.000 0.045 0.000 0.822 233 A HN 0.555 nan 8.150 nan 0.000 0.447 234 K N -1.291 119.181 120.400 0.121 0.000 2.057 234 K HA -0.045 4.271 4.320 -0.006 0.000 0.206 234 K C 1.932 178.633 176.600 0.168 0.000 1.050 234 K CA 1.579 57.936 56.287 0.117 0.000 0.935 234 K CB -1.162 31.394 32.500 0.094 0.000 0.715 234 K HN 0.557 nan 8.250 nan 0.000 0.439 235 F N 1.241 121.231 119.950 0.067 0.000 2.102 235 F HA -0.031 4.492 4.527 -0.007 0.000 0.298 235 F C 2.051 177.922 175.800 0.118 0.000 1.105 235 F CA 1.454 59.510 58.000 0.093 0.000 1.239 235 F CB -0.041 38.973 39.000 0.025 0.000 0.991 235 F HN 0.089 nan 8.300 nan 0.000 0.474 236 L N -0.661 120.688 121.223 0.209 0.000 2.046 236 L HA -0.271 4.066 4.340 -0.006 0.000 0.208 236 L C 2.709 179.594 176.870 0.025 0.000 1.077 236 L CA 1.763 56.672 54.840 0.114 0.000 0.747 236 L CB -1.252 40.913 42.059 0.177 0.000 0.896 236 L HN 0.309 nan 8.230 nan 0.000 0.432 237 H N 1.160 120.213 119.070 -0.028 0.000 2.319 237 H HA -0.238 4.315 4.556 -0.006 0.000 0.299 237 H C 2.305 177.551 175.328 -0.136 0.000 1.092 237 H CA 2.233 58.245 56.048 -0.059 0.000 1.302 237 H CB 0.204 29.942 29.762 -0.040 0.000 1.373 237 H HN 0.223 nan 8.280 nan 0.000 0.497 238 K N -0.465 119.839 120.400 -0.160 0.000 2.097 238 K HA -0.154 4.162 4.320 -0.006 0.000 0.206 238 K C 1.288 177.540 176.600 -0.581 0.000 1.049 238 K CA 1.540 57.594 56.287 -0.387 0.000 0.933 238 K CB -0.037 32.176 32.500 -0.478 0.000 0.717 238 K HN 0.450 nan 8.250 nan 0.000 0.442 239 H N -0.397 118.458 119.070 -0.359 0.000 2.549 239 H HA 0.039 4.591 4.556 -0.006 0.000 0.279 239 H C -0.296 174.894 175.328 -0.230 0.000 1.018 239 H CA 0.460 56.297 56.048 -0.351 0.000 1.175 239 H CB 0.439 29.845 29.762 -0.592 0.000 1.485 239 H HN 0.340 nan 8.280 nan 0.000 0.543 240 D N 0.874 121.191 120.400 -0.138 0.000 2.723 240 D HA -0.171 4.465 4.640 -0.006 0.000 0.236 240 D C -0.673 175.609 176.300 -0.030 0.000 1.138 240 D CA 0.293 54.233 54.000 -0.100 0.000 0.676 240 D CB -1.419 39.325 40.800 -0.095 0.000 1.069 240 D HN 0.343 nan 8.370 nan 0.000 0.430 241 L N -0.288 120.933 121.223 -0.004 0.000 2.334 241 L HA 0.494 4.830 4.340 -0.006 0.000 0.270 241 L C 1.313 178.230 176.870 0.077 0.000 1.018 241 L CA -1.022 53.852 54.840 0.057 0.000 0.811 241 L CB 1.299 43.419 42.059 0.100 0.000 1.271 241 L HN -0.215 nan 8.230 nan 0.000 0.443 242 D N 0.480 120.938 120.400 0.096 0.000 2.380 242 D HA 0.259 4.896 4.640 -0.006 0.000 0.212 242 D C -0.432 175.951 176.300 0.139 0.000 1.021 242 D CA 0.621 54.680 54.000 0.098 0.000 0.884 242 D CB 1.091 41.935 40.800 0.073 0.000 1.001 242 D HN 0.068 nan 8.370 nan 0.000 0.506 243 L N 0.537 121.863 121.223 0.172 0.000 2.549 243 L HA 0.402 4.738 4.340 -0.006 0.000 0.259 243 L C -1.801 175.217 176.870 0.246 0.000 0.934 243 L CA -0.528 54.436 54.840 0.207 0.000 0.865 243 L CB 2.188 44.359 42.059 0.188 0.000 1.352 243 L HN -0.230 nan 8.230 nan 0.000 0.410 244 I N 3.804 124.533 120.570 0.266 0.000 2.336 244 I HA 0.408 4.574 4.170 -0.006 0.000 0.292 244 I C -0.581 175.651 176.117 0.192 0.000 0.991 244 I CA -0.476 60.990 61.300 0.277 0.000 1.227 244 I CB 1.500 39.663 38.000 0.271 0.000 1.366 244 I HN 0.632 nan 8.210 nan 0.000 0.466 245 C N 7.899 127.276 119.300 0.129 0.000 2.340 245 C HA 0.829 5.285 4.460 -0.006 0.000 0.323 245 C C -0.078 174.914 174.990 0.004 0.000 1.260 245 C CA -0.372 58.675 59.018 0.049 0.000 1.464 245 C CB 0.105 27.853 27.740 0.012 0.000 2.156 245 C HN 0.987 nan 8.230 nan 0.000 0.476 246 R N 5.057 125.548 120.500 -0.015 0.000 2.846 246 R HA 0.989 5.325 4.340 -0.006 0.000 0.263 246 R C -0.529 175.708 176.300 -0.106 0.000 1.080 246 R CA -0.063 56.000 56.100 -0.061 0.000 0.961 246 R CB 0.766 31.056 30.300 -0.017 0.000 1.231 246 R HN 0.741 nan 8.270 nan 0.000 0.465 247 A N -1.421 121.278 122.820 -0.201 0.000 3.395 247 A HA 0.584 4.900 4.320 -0.006 0.000 0.182 247 A C 0.037 177.513 177.584 -0.179 0.000 0.937 247 A CA 0.649 52.568 52.037 -0.197 0.000 1.147 247 A CB -0.561 18.303 19.000 -0.227 0.000 1.734 247 A HN 1.145 nan 8.150 nan 0.000 0.684 248 H N -1.528 117.310 119.070 -0.387 0.000 4.580 248 H HA -0.151 4.402 4.556 -0.006 0.000 0.103 248 H C 0.064 175.338 175.328 -0.089 0.000 0.617 248 H CA 2.134 57.982 56.048 -0.334 0.000 1.189 248 H CB -1.016 28.412 29.762 -0.557 0.000 0.548 248 H HN 0.567 nan 8.280 nan 0.000 0.662 249 Q N 0.822 120.548 119.800 -0.125 0.000 2.325 249 Q HA 0.523 4.859 4.340 -0.006 0.000 0.270 249 Q C -0.580 175.103 176.000 -0.529 0.000 1.020 249 Q CA -0.289 55.326 55.803 -0.313 0.000 0.785 249 Q CB 3.137 31.705 28.738 -0.284 0.000 1.259 249 Q HN 0.214 nan 8.270 nan 0.000 0.452 250 V N 4.149 123.419 119.914 -1.074 0.000 2.617 250 V HA 0.166 4.282 4.120 -0.006 0.000 0.304 250 V C -0.415 175.185 176.094 -0.823 0.000 1.040 250 V CA 0.314 61.611 62.300 -1.671 0.000 1.149 250 V CB 0.494 31.280 31.823 -1.728 0.000 0.914 250 V HN 0.553 nan 8.190 nan 0.000 0.487 251 V N 3.216 122.754 119.914 -0.626 0.000 2.760 251 V HA 0.557 4.673 4.120 -0.006 0.000 0.309 251 V C 0.701 176.634 176.094 -0.269 0.000 1.077 251 V CA -0.211 61.878 62.300 -0.353 0.000 0.910 251 V CB 1.537 33.199 31.823 -0.269 0.000 1.008 251 V HN 0.887 nan 8.190 nan 0.000 0.424 252 E N 1.686 121.764 120.200 -0.204 0.000 2.118 252 E HA -0.211 4.135 4.350 -0.006 0.000 0.195 252 E C 0.959 177.484 176.600 -0.125 0.000 0.992 252 E CA 2.005 58.326 56.400 -0.131 0.000 0.804 252 E CB 0.260 29.904 29.700 -0.092 0.000 0.741 252 E HN 0.911 nan 8.360 nan 0.000 0.458 253 D N -1.397 118.879 120.400 -0.206 0.000 2.340 253 D HA 0.088 4.724 4.640 -0.006 0.000 0.220 253 D C 1.189 177.390 176.300 -0.165 0.000 1.039 253 D CA 0.836 54.693 54.000 -0.239 0.000 0.866 253 D CB 0.710 41.220 40.800 -0.483 0.000 0.913 253 D HN 0.415 nan 8.370 nan 0.000 0.523 254 G N 0.743 109.481 108.800 -0.102 0.000 2.347 254 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.247 254 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.247 254 G C 0.182 175.109 174.900 0.044 0.000 1.037 254 G CA 0.841 45.959 45.100 0.029 0.000 0.622 254 G HN 0.466 nan 8.290 nan 0.000 0.521 255 Y N -0.711 119.451 120.300 -0.230 0.000 2.562 255 Y HA 0.858 5.404 4.550 -0.007 0.000 0.345 255 Y C -0.694 175.010 175.900 -0.326 0.000 1.045 255 Y CA -1.688 56.206 58.100 -0.343 0.000 1.028 255 Y CB 1.328 39.386 38.460 -0.672 0.000 1.297 255 Y HN 0.260 nan 8.280 nan 0.000 0.463 256 E N 2.493 122.490 120.200 -0.337 0.000 2.311 256 E HA 0.428 4.774 4.350 -0.006 0.000 0.281 256 E C -2.028 174.473 176.600 -0.165 0.000 0.905 256 E CA -0.601 55.635 56.400 -0.274 0.000 0.778 256 E CB 1.479 31.058 29.700 -0.203 0.000 1.240 256 E HN 0.587 nan 8.360 nan 0.000 0.410 257 F N 3.019 123.008 119.950 0.064 0.000 2.380 257 F HA 0.555 5.079 4.527 -0.006 0.000 0.325 257 F C -0.027 175.884 175.800 0.185 0.000 1.136 257 F CA -0.117 57.968 58.000 0.143 0.000 1.171 257 F CB 0.824 39.905 39.000 0.136 0.000 1.230 257 F HN 0.393 nan 8.300 nan 0.000 0.554 258 F N 0.504 120.595 119.950 0.234 0.000 2.631 258 F HA 0.564 5.087 4.527 -0.006 0.000 0.308 258 F C -0.317 175.558 175.800 0.124 0.000 1.097 258 F CA -0.939 57.127 58.000 0.110 0.000 0.952 258 F CB 1.602 40.626 39.000 0.038 0.000 1.307 258 F HN 0.659 nan 8.300 nan 0.000 0.450 259 A N 2.928 125.281 122.820 -0.779 0.000 2.519 259 A HA 0.232 4.549 4.320 -0.006 0.000 0.297 259 A C 0.766 178.263 177.584 -0.145 0.000 1.472 259 A CA 1.986 53.726 52.037 -0.494 0.000 0.739 259 A CB -2.650 16.175 19.000 -0.291 0.000 1.096 259 A HN 2.573 nan 8.150 nan 0.000 0.414 260 K N -0.408 119.919 120.400 -0.123 0.000 3.148 260 K HA -0.188 4.128 4.320 -0.006 0.000 0.267 260 K C 0.870 177.463 176.600 -0.012 0.000 0.996 260 K CA 2.554 58.805 56.287 -0.059 0.000 0.737 260 K CB -2.757 29.708 32.500 -0.058 0.000 1.308 260 K HN 2.451 nan 8.250 nan 0.000 0.470 261 R N -2.531 118.001 120.500 0.053 0.000 3.875 261 R HA -0.290 4.046 4.340 -0.006 0.000 0.321 261 R C 1.194 177.634 176.300 0.233 0.000 1.196 261 R CA 1.590 57.763 56.100 0.123 0.000 0.868 261 R CB -2.018 28.142 30.300 -0.233 0.000 1.333 261 R HN 0.873 nan 8.270 nan 0.000 0.522 262 Q N 0.221 120.146 119.800 0.208 0.000 2.432 262 Q HA 0.205 4.542 4.340 -0.006 0.000 0.205 262 Q C 0.769 176.948 176.000 0.297 0.000 0.945 262 Q CA 0.654 56.588 55.803 0.218 0.000 0.924 262 Q CB 0.443 29.279 28.738 0.164 0.000 1.016 262 Q HN 0.413 nan 8.270 nan 0.000 0.503 263 L N -0.291 121.154 121.223 0.370 0.000 2.422 263 L HA 0.653 4.989 4.340 -0.006 0.000 0.264 263 L C -1.689 175.360 176.870 0.299 0.000 0.984 263 L CA -0.930 54.120 54.840 0.349 0.000 0.819 263 L CB 2.315 44.625 42.059 0.417 0.000 1.330 263 L HN -0.246 nan 8.230 nan 0.000 0.410 264 V N 2.933 122.912 119.914 0.108 0.000 2.656 264 V HA 0.618 4.734 4.120 -0.006 0.000 0.307 264 V C -0.517 175.522 176.094 -0.092 0.000 1.051 264 V CA -0.068 62.130 62.300 -0.171 0.000 0.893 264 V CB 2.514 34.049 31.823 -0.479 0.000 0.999 264 V HN 0.882 nan 8.190 nan 0.000 0.426 265 T N 7.884 122.361 114.554 -0.129 0.000 2.767 265 T HA 0.616 4.962 4.350 -0.006 0.000 0.284 265 T C -0.516 174.142 174.700 -0.069 0.000 0.973 265 T CA -0.182 61.860 62.100 -0.095 0.000 0.996 265 T CB 0.772 69.568 68.868 -0.119 0.000 0.927 265 T HN 0.508 nan 8.240 nan 0.000 0.456 266 L N 3.521 124.725 121.223 -0.031 0.000 2.346 266 L HA 0.695 5.031 4.340 -0.006 0.000 0.276 266 L C -1.004 175.887 176.870 0.035 0.000 1.006 266 L CA -0.975 53.873 54.840 0.013 0.000 0.817 266 L CB 1.572 43.627 42.059 -0.007 0.000 1.272 266 L HN 0.585 nan 8.230 nan 0.000 0.421 267 F N 0.961 120.837 119.950 -0.124 0.000 2.585 267 F HA 0.316 4.839 4.527 -0.006 0.000 0.319 267 F C 0.417 176.139 175.800 -0.129 0.000 1.165 267 F CA -0.148 57.749 58.000 -0.171 0.000 0.949 267 F CB 2.086 40.943 39.000 -0.238 0.000 1.218 267 F HN 0.351 nan 8.300 nan 0.000 0.453 268 S N 3.583 119.040 115.700 -0.406 0.000 2.539 268 S HA 0.374 4.840 4.470 -0.006 0.000 0.221 268 S C 0.299 174.797 174.600 -0.170 0.000 0.987 268 S CA 0.164 58.239 58.200 -0.207 0.000 0.929 268 S CB 0.380 63.458 63.200 -0.203 0.000 0.832 268 S HN 0.616 nan 8.310 nan 0.000 0.492 269 A N 4.007 126.692 122.820 -0.224 0.000 2.341 269 A HA 0.587 4.903 4.320 -0.006 0.000 0.326 269 A C -2.650 175.063 177.584 0.214 0.000 1.402 269 A CA -1.841 50.189 52.037 -0.011 0.000 0.957 269 A CB 0.335 19.318 19.000 -0.028 0.000 1.151 269 A HN 0.095 nan 8.150 nan 0.000 0.533 270 P HA 0.113 nan 4.420 nan 0.000 0.274 270 P C -0.341 177.085 177.300 0.211 0.000 1.237 270 P CA -0.089 63.112 63.100 0.168 0.000 0.793 270 P CB 0.259 32.019 31.700 0.100 0.000 0.977 271 N N -1.742 117.082 118.700 0.207 0.000 2.705 271 N HA -0.272 4.464 4.740 -0.006 0.000 0.255 271 N C -0.436 175.251 175.510 0.295 0.000 1.008 271 N CA 0.379 53.557 53.050 0.213 0.000 0.742 271 N CB -1.875 36.696 38.487 0.140 0.000 0.906 271 N HN 0.475 nan 8.380 nan 0.000 0.541 272 Y N 0.971 121.417 120.300 0.242 0.000 2.717 272 Y HA 0.012 4.558 4.550 -0.007 0.000 0.330 272 Y C 1.652 177.737 175.900 0.307 0.000 1.217 272 Y CA -0.067 58.201 58.100 0.280 0.000 1.506 272 Y CB -0.106 38.483 38.460 0.216 0.000 1.268 272 Y HN 0.602 nan 8.280 nan 0.000 0.561 273 C N 1.875 121.129 119.300 -0.077 0.000 4.570 273 C HA -0.225 4.231 4.460 -0.006 0.000 0.280 273 C C 1.568 176.531 174.990 -0.045 0.000 1.622 273 C CA 0.245 59.156 59.018 -0.178 0.000 1.837 273 C CB -2.479 25.027 27.740 -0.391 0.000 1.869 273 C HN 2.497 nan 8.230 nan 0.000 0.686 274 G N -0.761 108.060 108.800 0.035 0.000 2.155 274 G HA2 0.184 4.140 3.960 -0.006 0.000 0.257 274 G HA3 0.184 4.140 3.960 -0.006 0.000 0.257 274 G C 0.565 175.446 174.900 -0.030 0.000 0.983 274 G CA 1.770 46.883 45.100 0.021 0.000 0.676 274 G HN 2.221 nan 8.290 nan 0.000 0.528 275 E N -1.228 118.937 120.200 -0.059 0.000 2.399 275 E HA 0.663 5.009 4.350 -0.006 0.000 0.205 275 E C 0.655 177.012 176.600 -0.405 0.000 0.906 275 E CA 0.621 56.868 56.400 -0.254 0.000 0.998 275 E CB 0.292 29.762 29.700 -0.383 0.000 1.002 275 E HN 0.585 nan 8.360 nan 0.000 0.501 276 F N 0.415 120.354 119.950 -0.018 0.000 2.541 276 F HA 0.514 5.037 4.527 -0.006 0.000 0.331 276 F C 0.228 176.039 175.800 0.019 0.000 1.057 276 F CA -1.083 56.919 58.000 0.003 0.000 0.975 276 F CB 2.250 41.268 39.000 0.029 0.000 1.246 276 F HN -0.139 nan 8.300 nan 0.000 0.484 277 D N 0.530 121.048 120.400 0.197 0.000 2.755 277 D HA 0.056 4.692 4.640 -0.006 0.000 0.257 277 D C -0.370 175.994 176.300 0.107 0.000 1.291 277 D CA -0.053 54.017 54.000 0.117 0.000 0.836 277 D CB -0.310 40.528 40.800 0.063 0.000 1.059 277 D HN 0.434 nan 8.370 nan 0.000 0.486 278 N N 0.123 118.903 118.700 0.133 0.000 2.513 278 N HA 0.285 5.021 4.740 -0.006 0.000 0.274 278 N C 0.057 175.613 175.510 0.075 0.000 1.189 278 N CA -0.448 52.638 53.050 0.059 0.000 0.975 278 N CB 1.631 40.107 38.487 -0.019 0.000 1.157 278 N HN -0.154 nan 8.380 nan 0.000 0.465 279 A N 0.503 123.350 122.820 0.046 0.000 2.313 279 A HA 0.612 4.929 4.320 -0.006 0.000 0.261 279 A C 0.551 178.190 177.584 0.092 0.000 1.090 279 A CA -0.149 51.929 52.037 0.068 0.000 0.807 279 A CB -0.093 18.942 19.000 0.059 0.000 1.055 279 A HN 0.822 nan 8.150 nan 0.000 0.492 280 G N -1.007 107.847 108.800 0.090 0.000 2.416 280 G HA2 0.688 4.644 3.960 -0.006 0.000 0.329 280 G HA3 0.688 4.644 3.960 -0.006 0.000 0.329 280 G C -0.486 174.456 174.900 0.069 0.000 1.173 280 G CA 0.227 45.377 45.100 0.083 0.000 0.929 280 G HN 1.424 nan 8.290 nan 0.000 0.475 281 A N 2.019 124.889 122.820 0.082 0.000 2.413 281 A HA 0.855 5.172 4.320 -0.006 0.000 0.307 281 A C -0.578 177.049 177.584 0.072 0.000 1.087 281 A CA -0.783 51.330 52.037 0.126 0.000 0.750 281 A CB 1.997 21.137 19.000 0.234 0.000 1.296 281 A HN 0.986 nan 8.150 nan 0.000 0.423 282 M N 2.419 122.069 119.600 0.084 0.000 2.395 282 M HA 0.686 5.162 4.480 -0.006 0.000 0.307 282 M C -1.230 175.080 176.300 0.017 0.000 1.091 282 M CA -0.511 54.790 55.300 0.002 0.000 0.919 282 M CB 1.661 34.236 32.600 -0.042 0.000 1.662 282 M HN 0.823 nan 8.290 nan 0.000 0.440 283 M N 3.502 123.049 119.600 -0.088 0.000 2.180 283 M HA 0.402 4.878 4.480 -0.006 0.000 0.350 283 M C -1.215 174.894 176.300 -0.317 0.000 1.125 283 M CA -0.078 55.031 55.300 -0.317 0.000 1.031 283 M CB 1.423 33.860 32.600 -0.273 0.000 1.623 283 M HN 0.735 nan 8.290 nan 0.000 0.451 284 S N 3.877 119.348 115.700 -0.380 0.000 2.430 284 S HA 0.445 4.911 4.470 -0.006 0.000 0.289 284 S C -0.707 173.728 174.600 -0.275 0.000 1.143 284 S CA -0.696 57.337 58.200 -0.279 0.000 1.067 284 S CB 0.725 63.791 63.200 -0.223 0.000 0.964 284 S HN 0.569 nan 8.310 nan 0.000 0.485 285 V N 5.252 125.039 119.914 -0.211 0.000 2.328 285 V HA 0.260 4.376 4.120 -0.006 0.000 0.278 285 V C 0.214 176.231 176.094 -0.128 0.000 1.021 285 V CA -1.003 61.200 62.300 -0.162 0.000 0.838 285 V CB 1.162 32.905 31.823 -0.134 0.000 0.999 285 V HN 0.884 nan 8.190 nan 0.000 0.447 286 D N 3.319 123.654 120.400 -0.108 0.000 2.447 286 D HA 0.125 4.761 4.640 -0.006 0.000 0.265 286 D C 0.925 177.185 176.300 -0.066 0.000 1.250 286 D CA -0.539 53.410 54.000 -0.085 0.000 1.046 286 D CB 0.899 41.654 40.800 -0.075 0.000 1.095 286 D HN 0.341 nan 8.370 nan 0.000 0.555 287 E N -1.336 118.832 120.200 -0.053 0.000 2.209 287 E HA -0.099 4.247 4.350 -0.006 0.000 0.196 287 E C 1.478 178.057 176.600 -0.035 0.000 0.993 287 E CA 2.021 58.396 56.400 -0.041 0.000 0.819 287 E CB -0.415 29.265 29.700 -0.034 0.000 0.745 287 E HN 0.700 nan 8.360 nan 0.000 0.477 288 T N -2.246 112.287 114.554 -0.035 0.000 3.145 288 T HA 0.277 4.623 4.350 -0.006 0.000 0.255 288 T C 0.771 175.455 174.700 -0.027 0.000 1.039 288 T CA -0.253 61.831 62.100 -0.027 0.000 0.928 288 T CB -0.271 68.583 68.868 -0.024 0.000 1.029 288 T HN 0.183 nan 8.240 nan 0.000 0.554 289 L N -1.266 119.936 121.223 -0.036 0.000 4.560 289 L HA -0.138 4.199 4.340 -0.006 0.000 0.415 289 L C 0.521 177.369 176.870 -0.036 0.000 1.123 289 L CA 0.136 54.956 54.840 -0.035 0.000 0.991 289 L CB -2.050 40.000 42.059 -0.016 0.000 2.127 289 L HN 0.505 nan 8.230 nan 0.000 0.765 290 M N 0.778 120.350 119.600 -0.047 0.000 2.219 290 M HA 0.295 4.772 4.480 -0.006 0.000 0.353 290 M C 0.162 176.406 176.300 -0.094 0.000 1.304 290 M CA 0.349 55.618 55.300 -0.052 0.000 1.115 290 M CB 0.791 33.362 32.600 -0.049 0.000 1.664 290 M HN 0.296 nan 8.290 nan 0.000 0.459 291 C N 3.876 123.116 119.300 -0.101 0.000 2.319 291 C HA 0.798 5.254 4.460 -0.006 0.000 0.335 291 C C 0.097 174.883 174.990 -0.340 0.000 1.274 291 C CA -0.581 58.300 59.018 -0.228 0.000 1.806 291 C CB 0.400 28.050 27.740 -0.149 0.000 2.329 291 C HN 0.964 nan 8.230 nan 0.000 0.524 292 S N 1.521 116.885 115.700 -0.560 0.000 2.732 292 S HA 0.890 5.356 4.470 -0.006 0.000 0.293 292 S C -1.303 172.725 174.600 -0.953 0.000 1.159 292 S CA -0.615 57.260 58.200 -0.542 0.000 0.847 292 S CB 1.111 64.183 63.200 -0.212 0.000 1.169 292 S HN 0.462 nan 8.310 nan 0.000 0.501 293 F N 0.298 120.159 119.950 -0.148 0.000 2.565 293 F HA 0.552 5.075 4.527 -0.007 0.000 0.313 293 F C 0.023 175.791 175.800 -0.053 0.000 1.091 293 F CA -0.558 57.340 58.000 -0.169 0.000 0.915 293 F CB 2.356 41.129 39.000 -0.378 0.000 1.208 293 F HN 0.538 nan 8.300 nan 0.000 0.453 294 Q N 3.601 123.492 119.800 0.151 0.000 2.333 294 Q HA 0.654 4.990 4.340 -0.006 0.000 0.267 294 Q C -1.276 174.857 176.000 0.221 0.000 1.012 294 Q CA -0.796 55.126 55.803 0.198 0.000 0.824 294 Q CB 2.869 31.725 28.738 0.197 0.000 1.290 294 Q HN 0.374 nan 8.270 nan 0.000 0.449 295 I N 3.370 124.101 120.570 0.268 0.000 2.466 295 I HA 0.314 4.480 4.170 -0.006 0.000 0.289 295 I C -0.584 175.657 176.117 0.205 0.000 1.026 295 I CA -0.637 60.787 61.300 0.208 0.000 1.078 295 I CB 1.730 39.855 38.000 0.208 0.000 1.249 295 I HN 0.567 nan 8.210 nan 0.000 0.429 296 L N 6.080 127.340 121.223 0.061 0.000 2.282 296 L HA 0.321 4.657 4.340 -0.006 0.000 0.287 296 L C 0.703 177.622 176.870 0.081 0.000 1.075 296 L CA -0.532 54.321 54.840 0.022 0.000 0.839 296 L CB 0.108 42.112 42.059 -0.091 0.000 1.219 296 L HN 0.465 nan 8.230 nan 0.000 0.434 297 K N 4.184 124.654 120.400 0.118 0.000 2.414 297 K HA 0.194 4.511 4.320 -0.006 0.000 0.272 297 K C -2.052 174.598 176.600 0.084 0.000 0.993 297 K CA -1.443 54.904 56.287 0.099 0.000 0.964 297 K CB 0.239 32.801 32.500 0.103 0.000 0.925 297 K HN 0.288 nan 8.250 nan 0.000 0.487 298 P HA -0.016 nan 4.420 nan 0.000 0.270 298 P C -0.625 176.715 177.300 0.067 0.000 1.223 298 P CA -0.172 62.972 63.100 0.074 0.000 0.785 298 P CB 0.530 32.271 31.700 0.068 0.000 0.923 299 A N 0.000 122.859 122.820 0.065 0.000 2.254 299 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 299 A CA 0.000 52.070 52.037 0.055 0.000 0.836 299 A CB 0.000 19.031 19.000 0.052 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486