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 2o8g_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLNIDSIIQR LLEVRGSKPG KNVQLQENEI RGLCLKSREI FLSQPILLEL DATA SEQUENCE EAPLKICGDI HGQYYDLLRL FEYGGFPPES NYLFLGDYVD RGKQSLETIC DATA SEQUENCE LLLAYKIKYP ENFFLLRGNH ECASINRIYG FYDECKRRYN IKLWKTFTDC DATA SEQUENCE FNCLPIAAIV DEKIFCCHGG LSPDLQSMEQ IRRIMRPTDV PDQGLLCDLL DATA SEQUENCE WSDPDKDVLG WGENDRGVSF TFGAEVVAKF LHKHDLDLIC RAHQVVEDGY DATA SEQUENCE EFFAKRQLVT LFSAPNYCGE FDNAGAMMSV DETLMCSFQI LKPAE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.564 176.600 -0.059 0.000 0.988 6 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 6 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 7 L N 3.366 124.548 121.223 -0.069 0.000 2.313 7 L HA 0.624 4.966 4.340 0.003 0.000 0.283 7 L C -0.674 176.149 176.870 -0.079 0.000 1.013 7 L CA -0.304 54.489 54.840 -0.078 0.000 0.816 7 L CB 1.552 43.554 42.059 -0.094 0.000 1.236 7 L HN 0.613 nan 8.230 nan 0.000 0.419 8 N N 4.671 123.326 118.700 -0.075 0.000 2.719 8 N HA 0.142 4.883 4.740 0.003 0.000 0.243 8 N C 0.910 176.366 175.510 -0.090 0.000 1.104 8 N CA 0.047 53.052 53.050 -0.074 0.000 0.981 8 N CB 0.346 38.797 38.487 -0.059 0.000 1.290 8 N HN 0.685 nan 8.380 nan 0.000 0.513 9 I N 1.426 121.931 120.570 -0.108 0.000 2.226 9 I HA -0.221 3.950 4.170 0.003 0.000 0.245 9 I C 1.624 177.662 176.117 -0.131 0.000 1.100 9 I CA 1.013 62.232 61.300 -0.134 0.000 1.374 9 I CB 0.075 37.978 38.000 -0.162 0.000 1.057 9 I HN 0.366 nan 8.210 nan 0.000 0.413 10 D N -0.462 119.873 120.400 -0.109 0.000 2.144 10 D HA -0.178 4.464 4.640 0.003 0.000 0.199 10 D C 2.363 178.617 176.300 -0.077 0.000 0.984 10 D CA 1.516 55.463 54.000 -0.089 0.000 0.834 10 D CB -0.226 40.534 40.800 -0.068 0.000 0.955 10 D HN 0.243 nan 8.370 nan 0.000 0.465 11 S N -0.298 115.360 115.700 -0.070 0.000 2.387 11 S HA -0.053 4.419 4.470 0.003 0.000 0.226 11 S C 2.108 176.670 174.600 -0.063 0.000 1.026 11 S CA 0.291 58.457 58.200 -0.057 0.000 0.972 11 S CB -0.130 63.041 63.200 -0.048 0.000 0.814 11 S HN 0.118 nan 8.310 nan 0.000 0.477 12 I N 1.283 121.804 120.570 -0.082 0.000 2.142 12 I HA -0.166 4.005 4.170 0.003 0.000 0.240 12 I C 2.187 178.241 176.117 -0.105 0.000 1.078 12 I CA 1.337 62.584 61.300 -0.089 0.000 1.343 12 I CB -0.304 37.631 38.000 -0.109 0.000 1.046 12 I HN 0.328 nan 8.210 nan 0.000 0.405 13 I N -0.024 120.457 120.570 -0.148 0.000 2.127 13 I HA -0.338 3.833 4.170 0.003 0.000 0.241 13 I C 2.697 178.751 176.117 -0.104 0.000 1.075 13 I CA 1.338 62.524 61.300 -0.189 0.000 1.334 13 I CB -0.599 37.253 38.000 -0.248 0.000 1.040 13 I HN 0.406 nan 8.210 nan 0.000 0.405 14 Q N 1.635 121.390 119.800 -0.075 0.000 2.062 14 Q HA -0.287 4.054 4.340 0.003 0.000 0.209 14 Q C 2.328 178.313 176.000 -0.025 0.000 0.996 14 Q CA 2.059 57.833 55.803 -0.048 0.000 0.859 14 Q CB -0.191 28.523 28.738 -0.041 0.000 0.920 14 Q HN 0.402 nan 8.270 nan 0.000 0.415 15 R N -0.228 120.259 120.500 -0.021 0.000 2.096 15 R HA -0.037 4.305 4.340 0.003 0.000 0.235 15 R C 2.557 178.877 176.300 0.034 0.000 1.127 15 R CA 1.323 57.425 56.100 0.003 0.000 0.968 15 R CB -0.241 30.057 30.300 -0.002 0.000 0.861 15 R HN 0.284 nan 8.270 nan 0.000 0.440 16 L N -0.378 120.862 121.223 0.029 0.000 2.093 16 L HA -0.145 4.196 4.340 0.003 0.000 0.208 16 L C 1.594 178.586 176.870 0.204 0.000 1.085 16 L CA 0.584 55.487 54.840 0.105 0.000 0.755 16 L CB -0.165 41.931 42.059 0.062 0.000 0.904 16 L HN 0.159 nan 8.230 nan 0.000 0.435 17 L N -0.501 120.782 121.223 0.099 0.000 2.478 17 L HA -0.081 4.261 4.340 0.003 0.000 0.223 17 L C 2.213 179.114 176.870 0.052 0.000 1.140 17 L CA 1.097 55.981 54.840 0.073 0.000 0.842 17 L CB -0.590 41.448 42.059 -0.036 0.000 0.953 17 L HN 0.141 nan 8.230 nan 0.000 0.452 18 E N -0.382 119.854 120.200 0.061 0.000 2.204 18 E HA -0.131 4.221 4.350 0.003 0.000 0.195 18 E C 1.936 178.581 176.600 0.075 0.000 0.990 18 E CA 1.013 57.441 56.400 0.048 0.000 0.821 18 E CB 0.002 29.727 29.700 0.041 0.000 0.750 18 E HN 0.338 nan 8.360 nan 0.000 0.477 19 V N -1.911 118.079 119.914 0.126 0.000 3.630 19 V HA 0.159 4.281 4.120 0.003 0.000 0.273 19 V C 1.747 177.926 176.094 0.142 0.000 1.248 19 V CA 0.369 62.758 62.300 0.148 0.000 1.170 19 V CB -0.326 31.625 31.823 0.213 0.000 0.899 19 V HN 0.064 nan 8.190 nan 0.000 0.457 20 R N 1.334 121.898 120.500 0.106 0.000 2.117 20 R HA -0.108 4.234 4.340 0.003 0.000 0.243 20 R C 2.219 178.585 176.300 0.111 0.000 1.143 20 R CA 1.879 58.038 56.100 0.098 0.000 0.968 20 R CB -0.537 29.797 30.300 0.057 0.000 0.863 20 R HN 0.666 nan 8.270 nan 0.000 0.444 21 G N -0.533 108.326 108.800 0.099 0.000 2.744 21 G HA2 -0.015 3.947 3.960 0.003 0.000 0.211 21 G HA3 -0.015 3.947 3.960 0.003 0.000 0.211 21 G C 0.303 175.281 174.900 0.130 0.000 1.146 21 G CA -0.240 44.922 45.100 0.105 0.000 0.787 21 G HN 0.118 nan 8.290 nan 0.000 0.534 22 S N 0.445 116.226 115.700 0.135 0.000 2.587 22 S HA 0.264 4.735 4.470 0.003 0.000 0.260 22 S C 0.436 175.110 174.600 0.124 0.000 1.353 22 S CA -0.386 57.885 58.200 0.117 0.000 0.995 22 S CB 0.671 63.939 63.200 0.112 0.000 0.912 22 S HN 0.578 nan 8.310 nan 0.000 0.568 23 K N 0.759 121.195 120.400 0.060 0.000 2.401 23 K HA 0.238 4.560 4.320 0.003 0.000 0.278 23 K C -2.857 173.707 176.600 -0.060 0.000 1.018 23 K CA -1.335 54.944 56.287 -0.014 0.000 0.981 23 K CB -0.689 31.799 32.500 -0.020 0.000 0.933 23 K HN 0.145 nan 8.250 nan 0.000 0.477 24 P HA -0.123 nan 4.420 nan 0.000 0.259 24 P C 0.681 177.942 177.300 -0.066 0.000 1.155 24 P CA 1.453 64.361 63.100 -0.321 0.000 0.759 24 P CB 0.292 31.606 31.700 -0.643 0.000 0.753 25 G N 1.798 110.634 108.800 0.060 0.000 2.184 25 G HA2 -0.221 3.741 3.960 0.003 0.000 0.206 25 G HA3 -0.221 3.741 3.960 0.003 0.000 0.206 25 G C 0.206 175.163 174.900 0.095 0.000 0.995 25 G CA -0.143 45.007 45.100 0.083 0.000 0.651 25 G HN 0.676 nan 8.290 nan 0.000 0.511 26 K N 1.522 121.988 120.400 0.111 0.000 2.402 26 K HA 0.355 4.677 4.320 0.003 0.000 0.285 26 K C 0.636 177.311 176.600 0.126 0.000 1.054 26 K CA -0.049 56.302 56.287 0.106 0.000 1.001 26 K CB -0.194 32.372 32.500 0.110 0.000 0.946 26 K HN 0.462 nan 8.250 nan 0.000 0.473 27 N N 1.679 120.431 118.700 0.086 0.000 2.467 27 N HA 0.169 4.911 4.740 0.003 0.000 0.262 27 N C -1.239 174.311 175.510 0.066 0.000 1.234 27 N CA -0.573 52.519 53.050 0.069 0.000 0.952 27 N CB 0.994 39.508 38.487 0.044 0.000 1.158 27 N HN 0.159 nan 8.380 nan 0.000 0.463 28 V N 1.640 121.580 119.914 0.043 0.000 2.448 28 V HA 0.204 4.326 4.120 0.003 0.000 0.295 28 V C -0.422 175.703 176.094 0.053 0.000 1.025 28 V CA -0.552 61.773 62.300 0.042 0.000 0.859 28 V CB 1.429 33.265 31.823 0.022 0.000 0.988 28 V HN 0.608 nan 8.190 nan 0.000 0.431 29 Q N 4.866 124.702 119.800 0.059 0.000 2.509 29 Q HA 0.526 4.867 4.340 0.003 0.000 0.236 29 Q C -0.989 175.073 176.000 0.103 0.000 1.073 29 Q CA -0.012 55.844 55.803 0.089 0.000 0.867 29 Q CB 0.681 29.442 28.738 0.039 0.000 1.181 29 Q HN 0.720 nan 8.270 nan 0.000 0.526 30 L N 1.916 123.222 121.223 0.139 0.000 2.468 30 L HA 0.344 4.686 4.340 0.003 0.000 0.254 30 L C 0.506 177.465 176.870 0.149 0.000 1.171 30 L CA -0.823 54.072 54.840 0.091 0.000 0.809 30 L CB 0.751 42.828 42.059 0.029 0.000 1.155 30 L HN 0.565 nan 8.230 nan 0.000 0.473 31 Q N 0.134 119.979 119.800 0.075 0.000 2.299 31 Q HA 0.004 4.346 4.340 0.003 0.000 0.246 31 Q C 0.830 176.850 176.000 0.033 0.000 0.935 31 Q CA 0.076 55.932 55.803 0.089 0.000 0.887 31 Q CB 1.376 30.134 28.738 0.033 0.000 1.223 31 Q HN 0.503 nan 8.270 nan 0.000 0.439 32 E N 2.270 122.518 120.200 0.080 0.000 2.070 32 E HA -0.369 3.983 4.350 0.003 0.000 0.197 32 E C 1.297 177.832 176.600 -0.108 0.000 1.004 32 E CA 1.827 58.193 56.400 -0.056 0.000 0.805 32 E CB 0.000 29.741 29.700 0.068 0.000 0.744 32 E HN 0.803 nan 8.360 nan 0.000 0.451 33 N N 0.345 119.009 118.700 -0.060 0.000 2.223 33 N HA -0.229 4.513 4.740 0.003 0.000 0.185 33 N C 1.473 176.923 175.510 -0.101 0.000 1.016 33 N CA 1.457 54.461 53.050 -0.077 0.000 0.863 33 N CB -0.398 38.058 38.487 -0.051 0.000 0.983 33 N HN 0.341 nan 8.380 nan 0.000 0.429 34 E N 0.695 120.840 120.200 -0.090 0.000 2.077 34 E HA -0.044 4.307 4.350 0.003 0.000 0.193 34 E C 2.181 178.698 176.600 -0.138 0.000 0.989 34 E CA 0.977 57.318 56.400 -0.099 0.000 0.800 34 E CB -0.065 29.591 29.700 -0.072 0.000 0.746 34 E HN 0.420 nan 8.360 nan 0.000 0.452 35 I N 0.772 121.239 120.570 -0.173 0.000 2.202 35 I HA -0.266 3.905 4.170 0.003 0.000 0.242 35 I C 2.499 178.431 176.117 -0.307 0.000 1.091 35 I CA 1.043 62.208 61.300 -0.225 0.000 1.368 35 I CB -0.246 37.586 38.000 -0.281 0.000 1.058 35 I HN 0.011 nan 8.210 nan 0.000 0.410 36 R N 0.750 121.079 120.500 -0.284 0.000 2.103 36 R HA -0.165 4.176 4.340 0.003 0.000 0.242 36 R C 2.419 178.582 176.300 -0.230 0.000 1.142 36 R CA 1.635 57.570 56.100 -0.275 0.000 0.960 36 R CB -0.889 29.294 30.300 -0.196 0.000 0.858 36 R HN 0.502 nan 8.270 nan 0.000 0.439 37 G N 1.249 109.940 108.800 -0.180 0.000 2.446 37 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 37 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 37 G C 1.476 176.274 174.900 -0.170 0.000 1.168 37 G CA 0.533 45.541 45.100 -0.154 0.000 0.771 37 G HN 0.140 nan 8.290 nan 0.000 0.551 38 L N -0.031 121.084 121.223 -0.179 0.000 2.012 38 L HA -0.178 4.164 4.340 0.003 0.000 0.210 38 L C 3.107 179.859 176.870 -0.196 0.000 1.073 38 L CA 1.111 55.848 54.840 -0.171 0.000 0.748 38 L CB -0.614 41.363 42.059 -0.137 0.000 0.891 38 L HN 0.280 nan 8.230 nan 0.000 0.431 39 C N -0.325 118.811 119.300 -0.272 0.000 2.432 39 C HA -0.135 4.327 4.460 0.003 0.000 0.277 39 C C 2.745 177.610 174.990 -0.209 0.000 1.249 39 C CA 0.495 59.336 59.018 -0.295 0.000 1.725 39 C CB -0.769 26.671 27.740 -0.500 0.000 2.028 39 C HN 0.415 nan 8.230 nan 0.000 0.477 40 L N 0.622 121.727 121.223 -0.198 0.000 2.005 40 L HA -0.120 4.221 4.340 0.003 0.000 0.207 40 L C 2.609 179.389 176.870 -0.150 0.000 1.072 40 L CA 1.411 56.160 54.840 -0.151 0.000 0.744 40 L CB -0.712 41.267 42.059 -0.134 0.000 0.895 40 L HN 0.173 nan 8.230 nan 0.000 0.433 41 K N 0.643 120.945 120.400 -0.164 0.000 2.057 41 K HA -0.155 4.167 4.320 0.003 0.000 0.207 41 K C 2.323 178.775 176.600 -0.247 0.000 1.049 41 K CA 1.895 58.078 56.287 -0.174 0.000 0.931 41 K CB -0.369 32.035 32.500 -0.160 0.000 0.714 41 K HN 0.380 nan 8.250 nan 0.000 0.440 42 S N 0.166 115.680 115.700 -0.310 0.000 2.368 42 S HA -0.173 4.299 4.470 0.003 0.000 0.224 42 S C 2.167 176.298 174.600 -0.781 0.000 1.029 42 S CA 1.018 58.862 58.200 -0.594 0.000 0.988 42 S CB -0.473 62.424 63.200 -0.505 0.000 0.838 42 S HN 0.394 nan 8.310 nan 0.000 0.462 43 R N 1.390 121.705 120.500 -0.308 0.000 2.103 43 R HA -0.160 4.181 4.340 0.003 0.000 0.242 43 R C 2.437 178.703 176.300 -0.057 0.000 1.142 43 R CA 1.842 57.920 56.100 -0.038 0.000 0.960 43 R CB -0.464 29.842 30.300 0.010 0.000 0.858 43 R HN 0.696 nan 8.270 nan 0.000 0.439 44 E N 0.190 120.319 120.200 -0.118 0.000 2.058 44 E HA -0.209 4.143 4.350 0.003 0.000 0.194 44 E C 2.067 178.621 176.600 -0.076 0.000 0.997 44 E CA 1.738 58.092 56.400 -0.077 0.000 0.801 44 E CB -0.107 29.538 29.700 -0.091 0.000 0.746 44 E HN 0.413 nan 8.360 nan 0.000 0.450 45 I N 0.138 120.602 120.570 -0.177 0.000 2.179 45 I HA -0.277 3.895 4.170 0.003 0.000 0.242 45 I C 2.073 178.191 176.117 0.001 0.000 1.088 45 I CA 1.139 62.358 61.300 -0.135 0.000 1.357 45 I CB -0.330 37.534 38.000 -0.226 0.000 1.051 45 I HN 0.151 nan 8.210 nan 0.000 0.409 46 F N 0.384 120.372 119.950 0.063 0.000 2.091 46 F HA -0.277 4.252 4.527 0.002 0.000 0.299 46 F C 2.364 178.209 175.800 0.074 0.000 1.103 46 F CA 0.959 59.010 58.000 0.086 0.000 1.228 46 F CB -0.461 38.593 39.000 0.090 0.000 0.984 46 F HN 0.003 nan 8.300 nan 0.000 0.477 47 L N -0.211 121.150 121.223 0.231 0.000 2.201 47 L HA -0.164 4.177 4.340 0.003 0.000 0.212 47 L C 2.537 179.473 176.870 0.109 0.000 1.105 47 L CA 1.357 56.285 54.840 0.146 0.000 0.775 47 L CB -0.565 41.554 42.059 0.100 0.000 0.913 47 L HN 0.219 nan 8.230 nan 0.000 0.440 48 S N -1.662 114.096 115.700 0.096 0.000 2.528 48 S HA 0.022 4.493 4.470 0.003 0.000 0.219 48 S C 0.819 175.478 174.600 0.099 0.000 0.985 48 S CA -0.225 58.020 58.200 0.076 0.000 0.914 48 S CB 0.080 63.308 63.200 0.048 0.000 0.776 48 S HN 0.401 nan 8.310 nan 0.000 0.526 49 Q N 1.479 121.364 119.800 0.142 0.000 2.215 49 Q HA 0.527 4.868 4.340 0.003 0.000 0.256 49 Q C -2.777 173.305 176.000 0.137 0.000 0.972 49 Q CA -2.678 53.220 55.803 0.158 0.000 0.889 49 Q CB 0.576 29.456 28.738 0.236 0.000 1.281 49 Q HN 0.186 nan 8.270 nan 0.000 0.456 50 P HA -0.012 nan 4.420 nan 0.000 0.268 50 P C 0.010 177.355 177.300 0.076 0.000 1.208 50 P CA 0.211 63.356 63.100 0.075 0.000 0.777 50 P CB 0.612 32.342 31.700 0.049 0.000 0.875 51 I N 0.903 121.507 120.570 0.058 0.000 3.059 51 I HA -0.010 4.161 4.170 0.003 0.000 0.270 51 I C 0.258 176.388 176.117 0.022 0.000 1.238 51 I CA 0.567 61.895 61.300 0.046 0.000 1.478 51 I CB 0.201 38.228 38.000 0.045 0.000 1.097 51 I HN 0.116 nan 8.210 nan 0.000 0.455 52 L N 2.296 123.530 121.223 0.018 0.000 2.337 52 L HA 0.432 4.774 4.340 0.003 0.000 0.269 52 L C -0.726 176.127 176.870 -0.029 0.000 1.018 52 L CA -0.469 54.368 54.840 -0.005 0.000 0.876 52 L CB 0.952 43.026 42.059 0.026 0.000 1.236 52 L HN -0.076 nan 8.230 nan 0.000 0.436 53 L N 4.165 125.343 121.223 -0.076 0.000 2.410 53 L HA 0.276 4.618 4.340 0.003 0.000 0.273 53 L C 0.274 177.056 176.870 -0.147 0.000 1.152 53 L CA 0.101 54.860 54.840 -0.134 0.000 0.855 53 L CB 0.415 42.324 42.059 -0.251 0.000 1.129 53 L HN 0.555 nan 8.230 nan 0.000 0.463 54 E N 4.798 124.922 120.200 -0.127 0.000 2.092 54 E HA 0.533 4.884 4.350 0.003 0.000 0.271 54 E C -1.001 175.505 176.600 -0.157 0.000 0.919 54 E CA -0.328 56.005 56.400 -0.110 0.000 0.760 54 E CB 1.447 31.116 29.700 -0.052 0.000 1.106 54 E HN 0.419 nan 8.360 nan 0.000 0.408 55 L N 2.190 123.305 121.223 -0.179 0.000 2.341 55 L HA 0.476 4.818 4.340 0.003 0.000 0.267 55 L C 0.094 176.895 176.870 -0.115 0.000 1.009 55 L CA -0.953 53.763 54.840 -0.207 0.000 0.819 55 L CB 1.844 43.713 42.059 -0.317 0.000 1.323 55 L HN 0.402 nan 8.230 nan 0.000 0.425 56 E N 0.880 121.031 120.200 -0.081 0.000 2.204 56 E HA 0.576 4.928 4.350 0.003 0.000 0.276 56 E C -0.642 175.925 176.600 -0.055 0.000 0.974 56 E CA -0.787 55.582 56.400 -0.051 0.000 0.815 56 E CB 2.198 31.884 29.700 -0.024 0.000 1.119 56 E HN 0.649 nan 8.360 nan 0.000 0.393 57 A N 3.639 126.425 122.820 -0.058 0.000 2.366 57 A HA 0.381 4.703 4.320 0.003 0.000 0.249 57 A C -2.060 175.493 177.584 -0.053 0.000 1.084 57 A CA -0.948 51.049 52.037 -0.068 0.000 0.794 57 A CB -0.239 18.718 19.000 -0.071 0.000 1.034 57 A HN 0.385 nan 8.150 nan 0.000 0.491 58 P HA 0.644 nan 4.420 nan 0.000 0.282 58 P C -0.887 176.343 177.300 -0.117 0.000 1.259 58 P CA -0.269 62.774 63.100 -0.095 0.000 0.826 58 P CB 1.240 32.883 31.700 -0.095 0.000 1.064 59 L N -1.577 119.545 121.223 -0.168 0.000 2.775 59 L HA 0.621 4.963 4.340 0.003 0.000 0.263 59 L C -1.677 175.004 176.870 -0.317 0.000 1.017 59 L CA -1.089 53.615 54.840 -0.226 0.000 0.891 59 L CB 2.128 44.096 42.059 -0.153 0.000 1.482 59 L HN 0.096 nan 8.230 nan 0.000 0.410 60 K N 2.477 122.597 120.400 -0.467 0.000 2.206 60 K HA 0.642 4.964 4.320 0.003 0.000 0.264 60 K C -1.182 175.169 176.600 -0.415 0.000 0.967 60 K CA -0.467 55.522 56.287 -0.497 0.000 0.844 60 K CB 2.540 34.615 32.500 -0.709 0.000 1.099 60 K HN 0.565 nan 8.250 nan 0.000 0.441 61 I N 2.521 122.883 120.570 -0.347 0.000 2.378 61 I HA 0.275 4.446 4.170 0.003 0.000 0.291 61 I C -0.352 175.563 176.117 -0.338 0.000 0.992 61 I CA -0.832 60.280 61.300 -0.312 0.000 1.154 61 I CB 1.363 39.230 38.000 -0.222 0.000 1.315 61 I HN 0.465 nan 8.210 nan 0.000 0.448 62 C N 4.309 123.340 119.300 -0.449 0.000 2.493 62 C HA 0.793 5.255 4.460 0.003 0.000 0.326 62 C C 1.045 175.904 174.990 -0.219 0.000 1.200 62 C CA -0.473 58.303 59.018 -0.403 0.000 1.739 62 C CB 1.022 28.343 27.740 -0.699 0.000 2.300 62 C HN 0.971 nan 8.230 nan 0.000 0.500 63 G N 0.792 109.486 108.800 -0.176 0.000 2.695 63 G HA2 0.444 4.406 3.960 0.003 0.000 0.213 63 G HA3 0.444 4.406 3.960 0.003 0.000 0.213 63 G C -0.847 173.874 174.900 -0.298 0.000 1.406 63 G CA -0.261 44.724 45.100 -0.191 0.000 1.049 63 G HN 0.737 nan 8.290 nan 0.000 0.573 64 D N -0.698 119.356 120.400 -0.577 0.000 2.506 64 D HA 0.157 4.798 4.640 0.003 0.000 0.234 64 D C 0.796 176.684 176.300 -0.685 0.000 1.143 64 D CA 0.338 53.861 54.000 -0.796 0.000 0.871 64 D CB 1.553 41.624 40.800 -1.215 0.000 1.190 64 D HN 0.175 nan 8.370 nan 0.000 0.459 65 I N 0.380 120.671 120.570 -0.465 0.000 3.971 65 I HA -0.028 4.143 4.170 0.003 0.000 0.303 65 I C 0.173 176.256 176.117 -0.058 0.000 1.233 65 I CA -0.213 60.973 61.300 -0.190 0.000 1.346 65 I CB 0.079 38.072 38.000 -0.010 0.000 1.273 65 I HN 0.358 nan 8.210 nan 0.000 0.448 66 H N 1.674 120.676 119.070 -0.112 0.000 2.506 66 H HA -0.167 4.391 4.556 0.002 0.000 0.323 66 H C 1.483 176.853 175.328 0.070 0.000 1.076 66 H CA 0.705 56.733 56.048 -0.032 0.000 1.108 66 H CB -1.532 28.270 29.762 0.066 0.000 1.569 66 H HN 0.658 nan 8.280 nan 0.000 0.399 67 G N 0.878 109.775 108.800 0.161 0.000 2.187 67 G HA2 -0.364 3.598 3.960 0.003 0.000 0.261 67 G HA3 -0.364 3.598 3.960 0.003 0.000 0.261 67 G C 0.454 175.487 174.900 0.221 0.000 1.000 67 G CA 0.602 45.809 45.100 0.179 0.000 0.718 67 G HN 0.621 nan 8.290 nan 0.000 0.519 68 Q N -0.450 119.482 119.800 0.220 0.000 3.027 68 Q HA 0.347 4.688 4.340 0.003 0.000 0.260 68 Q C 1.099 177.258 176.000 0.265 0.000 1.379 68 Q CA -0.795 55.153 55.803 0.240 0.000 1.038 68 Q CB 0.101 28.971 28.738 0.221 0.000 1.578 68 Q HN 0.526 nan 8.270 nan 0.000 0.571 69 Y N 1.137 121.535 120.300 0.164 0.000 2.128 69 Y HA -0.370 4.182 4.550 0.003 0.000 0.284 69 Y C 1.797 177.812 175.900 0.192 0.000 1.154 69 Y CA 1.832 60.029 58.100 0.160 0.000 1.149 69 Y CB -0.166 38.391 38.460 0.162 0.000 0.976 69 Y HN 0.594 nan 8.280 nan 0.000 0.505 70 Y N 1.138 121.467 120.300 0.048 0.000 2.151 70 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 70 Y C 2.095 177.976 175.900 -0.032 0.000 1.166 70 Y CA 2.316 60.402 58.100 -0.023 0.000 1.163 70 Y CB -0.532 37.967 38.460 0.066 0.000 0.974 70 Y HN 0.194 nan 8.280 nan 0.000 0.511 71 D N -0.053 120.365 120.400 0.030 0.000 2.183 71 D HA -0.144 4.497 4.640 0.003 0.000 0.203 71 D C 2.172 178.395 176.300 -0.127 0.000 0.969 71 D CA 1.125 55.089 54.000 -0.061 0.000 0.842 71 D CB -0.357 40.494 40.800 0.084 0.000 0.957 71 D HN 0.402 nan 8.370 nan 0.000 0.484 72 L N 1.140 122.301 121.223 -0.104 0.000 2.042 72 L HA -0.153 4.189 4.340 0.003 0.000 0.210 72 L C 2.199 178.899 176.870 -0.284 0.000 1.076 72 L CA 1.437 56.165 54.840 -0.187 0.000 0.749 72 L CB -0.626 41.404 42.059 -0.049 0.000 0.893 72 L HN -0.024 nan 8.230 nan 0.000 0.432 73 L N -1.123 119.950 121.223 -0.250 0.000 2.141 73 L HA -0.176 4.165 4.340 0.003 0.000 0.209 73 L C 2.704 179.503 176.870 -0.118 0.000 1.094 73 L CA 1.098 55.878 54.840 -0.101 0.000 0.763 73 L CB -0.524 41.455 42.059 -0.133 0.000 0.908 73 L HN 0.214 nan 8.230 nan 0.000 0.437 74 R N -0.017 120.341 120.500 -0.237 0.000 2.096 74 R HA -0.105 4.237 4.340 0.003 0.000 0.235 74 R C 2.301 178.553 176.300 -0.082 0.000 1.127 74 R CA 1.110 57.106 56.100 -0.174 0.000 0.968 74 R CB -0.292 29.869 30.300 -0.230 0.000 0.861 74 R HN 0.311 nan 8.270 nan 0.000 0.440 75 L N -0.676 120.448 121.223 -0.166 0.000 2.017 75 L HA -0.164 4.177 4.340 0.003 0.000 0.208 75 L C 2.112 178.877 176.870 -0.175 0.000 1.073 75 L CA 1.507 56.239 54.840 -0.180 0.000 0.745 75 L CB -0.446 41.425 42.059 -0.313 0.000 0.894 75 L HN 0.163 nan 8.230 nan 0.000 0.432 76 F N 0.120 119.897 119.950 -0.289 0.000 2.171 76 F HA -0.224 4.305 4.527 0.002 0.000 0.300 76 F C 2.574 177.993 175.800 -0.636 0.000 1.090 76 F CA 0.852 58.455 58.000 -0.662 0.000 1.293 76 F CB -0.135 38.029 39.000 -1.393 0.000 1.013 76 F HN 0.067 nan 8.300 nan 0.000 0.486 77 E N -0.301 119.784 120.200 -0.193 0.000 2.070 77 E HA -0.284 4.068 4.350 0.003 0.000 0.197 77 E C 1.961 178.653 176.600 0.154 0.000 1.004 77 E CA 1.635 58.107 56.400 0.120 0.000 0.805 77 E CB -0.340 29.441 29.700 0.134 0.000 0.744 77 E HN 0.559 nan 8.360 nan 0.000 0.451 78 Y N -1.139 119.156 120.300 -0.008 0.000 2.220 78 Y HA -0.069 4.483 4.550 0.002 0.000 0.291 78 Y C 2.098 178.007 175.900 0.015 0.000 1.129 78 Y CA 0.835 58.937 58.100 0.003 0.000 1.161 78 Y CB 0.182 38.630 38.460 -0.021 0.000 0.997 78 Y HN 0.143 nan 8.280 nan 0.000 0.522 79 G N -0.891 108.040 108.800 0.220 0.000 2.744 79 G HA2 0.347 4.308 3.960 0.003 0.000 0.211 79 G HA3 0.347 4.308 3.960 0.003 0.000 0.211 79 G C 0.096 175.096 174.900 0.166 0.000 1.146 79 G CA 0.491 45.671 45.100 0.134 0.000 0.787 79 G HN 0.610 nan 8.290 nan 0.000 0.534 80 G N -0.623 108.298 108.800 0.202 0.000 3.367 80 G HA2 -0.010 3.952 3.960 0.003 0.000 0.686 80 G HA3 -0.010 3.952 3.960 0.003 0.000 0.686 80 G C -0.493 174.527 174.900 0.201 0.000 1.146 80 G CA -1.056 44.163 45.100 0.198 0.000 0.913 80 G HN 0.206 nan 8.290 nan 0.000 0.554 81 F N 2.757 122.771 119.950 0.106 0.000 2.563 81 F HA 0.372 4.900 4.527 0.002 0.000 0.363 81 F C -1.103 174.556 175.800 -0.236 0.000 1.123 81 F CA -0.951 56.971 58.000 -0.130 0.000 1.307 81 F CB 0.660 39.603 39.000 -0.095 0.000 1.115 81 F HN 0.259 nan 8.300 nan 0.000 0.592 82 P HA -0.011 nan 4.420 nan 0.000 0.265 82 P C -2.095 174.889 177.300 -0.527 0.000 1.193 82 P CA -0.715 62.045 63.100 -0.568 0.000 0.765 82 P CB 0.163 31.207 31.700 -1.093 0.000 0.823 83 P HA 0.126 nan 4.420 nan 0.000 0.266 83 P C 1.018 178.185 177.300 -0.220 0.000 1.381 83 P CA 0.146 62.879 63.100 -0.611 0.000 0.940 83 P CB 0.262 31.537 31.700 -0.709 0.000 1.435 84 E N 0.321 120.460 120.200 -0.103 0.000 2.147 84 E HA -0.084 4.267 4.350 0.003 0.000 0.199 84 E C -0.027 176.558 176.600 -0.026 0.000 1.005 84 E CA 0.902 57.289 56.400 -0.022 0.000 0.810 84 E CB 0.176 29.903 29.700 0.046 0.000 0.736 84 E HN 0.178 nan 8.360 nan 0.000 0.460 85 S N -0.331 115.365 115.700 -0.006 0.000 2.570 85 S HA 0.353 4.824 4.470 0.003 0.000 0.286 85 S C -0.932 173.623 174.600 -0.075 0.000 1.099 85 S CA -1.028 57.117 58.200 -0.091 0.000 0.913 85 S CB 1.550 64.627 63.200 -0.203 0.000 1.085 85 S HN 0.120 nan 8.310 nan 0.000 0.480 86 N N 1.019 119.621 118.700 -0.162 0.000 2.498 86 N HA 0.434 5.175 4.740 0.003 0.000 0.287 86 N C -1.504 173.847 175.510 -0.263 0.000 1.097 86 N CA 0.026 53.045 53.050 -0.051 0.000 0.973 86 N CB 0.599 39.087 38.487 0.002 0.000 1.153 86 N HN 0.497 nan 8.380 nan 0.000 0.472 87 Y N 0.376 120.683 120.300 0.012 0.000 2.462 87 Y HA 0.476 5.027 4.550 0.003 0.000 0.346 87 Y C -0.337 175.468 175.900 -0.159 0.000 0.976 87 Y CA -1.046 56.957 58.100 -0.162 0.000 1.044 87 Y CB 1.879 40.221 38.460 -0.196 0.000 1.230 87 Y HN 0.313 nan 8.280 nan 0.000 0.455 88 L N 4.041 125.214 121.223 -0.083 0.000 2.372 88 L HA 0.649 4.991 4.340 0.003 0.000 0.274 88 L C -2.013 174.766 176.870 -0.151 0.000 0.988 88 L CA -0.558 54.270 54.840 -0.019 0.000 0.833 88 L CB 0.384 42.418 42.059 -0.042 0.000 1.236 88 L HN 0.407 nan 8.230 nan 0.000 0.410 89 F N 4.807 124.745 119.950 -0.019 0.000 2.422 89 F HA 0.430 4.959 4.527 0.003 0.000 0.333 89 F C 0.909 176.746 175.800 0.062 0.000 1.095 89 F CA -0.484 57.543 58.000 0.045 0.000 1.038 89 F CB 1.666 40.758 39.000 0.153 0.000 1.156 89 F HN 0.384 nan 8.300 nan 0.000 0.483 90 L N 2.544 123.859 121.223 0.154 0.000 2.592 90 L HA 0.395 4.737 4.340 0.003 0.000 0.227 90 L C 0.883 177.753 176.870 0.001 0.000 1.127 90 L CA 0.243 55.116 54.840 0.055 0.000 0.884 90 L CB -0.836 41.219 42.059 -0.006 0.000 1.065 90 L HN 0.911 nan 8.230 nan 0.000 0.457 91 G N -0.538 108.104 108.800 -0.264 0.000 2.422 91 G HA2 -0.107 3.854 3.960 0.003 0.000 0.607 91 G HA3 -0.107 3.854 3.960 0.003 0.000 0.607 91 G C -0.901 173.250 174.900 -1.248 0.000 1.270 91 G CA -0.688 43.822 45.100 -0.983 0.000 0.992 91 G HN 0.088 nan 8.290 nan 0.000 0.499 92 D N -1.325 118.297 120.400 -1.297 0.000 2.828 92 D HA -0.152 4.490 4.640 0.003 0.000 0.241 92 D C 0.735 176.464 176.300 -0.953 0.000 1.142 92 D CA 1.647 55.033 54.000 -1.023 0.000 0.755 92 D CB -1.344 38.897 40.800 -0.933 0.000 1.014 92 D HN 0.680 nan 8.370 nan 0.000 0.420 93 Y N -1.505 118.539 120.300 -0.426 0.000 2.448 93 Y HA 0.115 4.667 4.550 0.002 0.000 0.289 93 Y C 1.780 177.525 175.900 -0.258 0.000 1.114 93 Y CA 0.266 58.178 58.100 -0.313 0.000 1.235 93 Y CB 0.323 38.623 38.460 -0.266 0.000 1.045 93 Y HN 0.214 nan 8.280 nan 0.000 0.554 94 V N -3.086 116.706 119.914 -0.202 0.000 3.177 94 V HA 0.605 4.726 4.120 0.003 0.000 0.319 94 V C -0.840 175.308 176.094 0.090 0.000 1.125 94 V CA -1.356 60.826 62.300 -0.196 0.000 1.029 94 V CB 1.656 33.027 31.823 -0.754 0.000 1.119 94 V HN 0.177 nan 8.190 nan 0.000 0.452 95 D N -0.575 119.947 120.400 0.204 0.000 10.746 95 D HA -0.073 4.569 4.640 0.003 0.000 0.347 95 D C 0.624 177.053 176.300 0.215 0.000 3.135 95 D CA 0.808 54.999 54.000 0.318 0.000 2.657 95 D CB -0.230 40.860 40.800 0.484 0.000 1.219 95 D HN 1.011 nan 8.370 nan 0.000 0.943 96 R N -1.438 119.166 120.500 0.173 0.000 1.656 96 R HA -0.157 4.184 4.340 0.003 0.000 0.093 96 R C 1.018 177.383 176.300 0.108 0.000 0.929 96 R CA 2.596 58.740 56.100 0.073 0.000 1.941 96 R CB -1.779 28.439 30.300 -0.136 0.000 0.482 96 R HN 0.763 nan 8.270 nan 0.000 0.706 97 G N -0.503 108.395 108.800 0.163 0.000 2.557 97 G HA2 0.413 4.374 3.960 0.003 0.000 0.292 97 G HA3 0.413 4.374 3.960 0.003 0.000 0.292 97 G C 0.402 175.393 174.900 0.153 0.000 1.237 97 G CA 0.054 45.253 45.100 0.165 0.000 0.978 97 G HN 0.177 nan 8.290 nan 0.000 0.498 98 K N -0.902 119.584 120.400 0.144 0.000 2.228 98 K HA 0.005 4.326 4.320 0.003 0.000 0.202 98 K C 0.774 177.457 176.600 0.139 0.000 1.051 98 K CA 0.924 57.287 56.287 0.127 0.000 0.960 98 K CB 0.172 32.737 32.500 0.109 0.000 0.743 98 K HN 0.409 nan 8.250 nan 0.000 0.458 99 Q N -0.037 119.860 119.800 0.160 0.000 2.928 99 Q HA 0.210 4.551 4.340 0.003 0.000 0.353 99 Q C 0.018 176.096 176.000 0.130 0.000 0.870 99 Q CA -0.234 55.652 55.803 0.139 0.000 0.963 99 Q CB 1.562 30.390 28.738 0.151 0.000 1.419 99 Q HN 0.009 nan 8.270 nan 0.000 0.396 100 S N 0.322 116.119 115.700 0.162 0.000 2.368 100 S HA -0.115 4.357 4.470 0.003 0.000 0.225 100 S C 1.679 176.339 174.600 0.099 0.000 1.030 100 S CA 1.093 59.373 58.200 0.132 0.000 0.999 100 S CB 0.103 63.440 63.200 0.228 0.000 0.844 100 S HN 0.500 nan 8.310 nan 0.000 0.459 101 L N 0.921 122.242 121.223 0.164 0.000 1.994 101 L HA -0.155 4.187 4.340 0.003 0.000 0.208 101 L C 2.537 179.409 176.870 0.003 0.000 1.071 101 L CA 1.372 56.293 54.840 0.134 0.000 0.745 101 L CB -0.532 41.637 42.059 0.184 0.000 0.892 101 L HN 0.222 nan 8.230 nan 0.000 0.431 102 E N -0.584 119.530 120.200 -0.143 0.000 2.085 102 E HA -0.188 4.164 4.350 0.003 0.000 0.194 102 E C 2.081 178.431 176.600 -0.418 0.000 0.994 102 E CA 1.838 57.944 56.400 -0.490 0.000 0.801 102 E CB -0.279 28.772 29.700 -1.082 0.000 0.743 102 E HN 0.373 nan 8.360 nan 0.000 0.453 103 T N 0.653 115.125 114.554 -0.135 0.000 2.643 103 T HA -0.148 4.204 4.350 0.003 0.000 0.264 103 T C 1.857 176.586 174.700 0.048 0.000 1.045 103 T CA 1.186 63.360 62.100 0.125 0.000 1.155 103 T CB -0.305 68.660 68.868 0.161 0.000 0.863 103 T HN 0.071 nan 8.240 nan 0.000 0.420 104 I N 0.713 121.293 120.570 0.016 0.000 2.315 104 I HA -0.090 4.081 4.170 0.003 0.000 0.248 104 I C 2.405 178.569 176.117 0.080 0.000 1.117 104 I CA 0.746 62.064 61.300 0.031 0.000 1.404 104 I CB -0.592 37.455 38.000 0.078 0.000 1.071 104 I HN 0.297 nan 8.210 nan 0.000 0.419 105 C N -0.131 119.219 119.300 0.083 0.000 2.413 105 C HA -0.148 4.313 4.460 0.003 0.000 0.276 105 C C 2.690 177.659 174.990 -0.035 0.000 1.236 105 C CA 1.035 60.083 59.018 0.050 0.000 1.735 105 C CB -1.335 26.419 27.740 0.023 0.000 2.031 105 C HN 0.619 nan 8.230 nan 0.000 0.474 106 L N 0.472 121.678 121.223 -0.028 0.000 2.083 106 L HA -0.095 4.247 4.340 0.003 0.000 0.209 106 L C 2.245 179.043 176.870 -0.120 0.000 1.083 106 L CA 1.805 56.596 54.840 -0.083 0.000 0.752 106 L CB -0.632 41.522 42.059 0.158 0.000 0.899 106 L HN 0.317 nan 8.230 nan 0.000 0.433 107 L N -1.607 119.619 121.223 0.004 0.000 2.027 107 L HA -0.208 4.133 4.340 0.003 0.000 0.206 107 L C 2.484 179.395 176.870 0.068 0.000 1.074 107 L CA 1.082 55.959 54.840 0.061 0.000 0.745 107 L CB -0.591 41.357 42.059 -0.184 0.000 0.898 107 L HN 0.253 nan 8.230 nan 0.000 0.433 108 L N -0.252 120.989 121.223 0.030 0.000 2.042 108 L HA -0.229 4.113 4.340 0.003 0.000 0.210 108 L C 2.899 179.723 176.870 -0.076 0.000 1.076 108 L CA 1.280 56.139 54.840 0.032 0.000 0.749 108 L CB -0.807 41.287 42.059 0.060 0.000 0.893 108 L HN 0.280 nan 8.230 nan 0.000 0.432 109 A N -0.761 121.970 122.820 -0.149 0.000 1.902 109 A HA -0.238 4.084 4.320 0.003 0.000 0.217 109 A C 2.083 179.509 177.584 -0.263 0.000 1.181 109 A CA 1.381 53.278 52.037 -0.233 0.000 0.623 109 A CB -0.882 17.936 19.000 -0.303 0.000 0.818 109 A HN 0.416 nan 8.150 nan 0.000 0.443 110 Y N -0.655 119.430 120.300 -0.358 0.000 2.293 110 Y HA -0.191 4.360 4.550 0.002 0.000 0.291 110 Y C 2.527 178.148 175.900 -0.465 0.000 1.137 110 Y CA 1.242 58.981 58.100 -0.601 0.000 1.202 110 Y CB 0.069 37.710 38.460 -1.365 0.000 0.990 110 Y HN 0.300 nan 8.280 nan 0.000 0.537 111 K N 1.236 121.598 120.400 -0.064 0.000 2.026 111 K HA -0.175 4.146 4.320 0.003 0.000 0.208 111 K C 1.532 178.094 176.600 -0.064 0.000 1.048 111 K CA 1.688 58.030 56.287 0.092 0.000 0.929 111 K CB -0.623 31.961 32.500 0.140 0.000 0.713 111 K HN 0.292 nan 8.250 nan 0.000 0.439 112 I N 0.309 120.796 120.570 -0.137 0.000 2.315 112 I HA -0.227 3.945 4.170 0.003 0.000 0.248 112 I C 2.277 178.270 176.117 -0.207 0.000 1.117 112 I CA 1.246 62.442 61.300 -0.174 0.000 1.404 112 I CB -0.187 37.703 38.000 -0.183 0.000 1.071 112 I HN 0.141 nan 8.210 nan 0.000 0.419 113 K N 0.780 121.012 120.400 -0.280 0.000 2.062 113 K HA -0.089 4.233 4.320 0.003 0.000 0.205 113 K C -0.023 176.179 176.600 -0.663 0.000 1.051 113 K CA 1.357 57.328 56.287 -0.526 0.000 0.941 113 K CB 0.032 32.115 32.500 -0.696 0.000 0.719 113 K HN 0.296 nan 8.250 nan 0.000 0.440 114 Y N 0.228 120.494 120.300 -0.057 0.000 2.658 114 Y HA 0.299 4.850 4.550 0.002 0.000 0.362 114 Y C -2.047 173.819 175.900 -0.055 0.000 1.017 114 Y CA -2.217 55.861 58.100 -0.037 0.000 1.134 114 Y CB 1.384 39.830 38.460 -0.022 0.000 1.144 114 Y HN 0.111 nan 8.280 nan 0.000 0.655 115 P HA -0.127 nan 4.420 nan 0.000 0.226 115 P C 0.288 177.520 177.300 -0.113 0.000 1.153 115 P CA 1.393 64.460 63.100 -0.055 0.000 0.777 115 P CB 0.554 32.234 31.700 -0.034 0.000 0.794 116 E N -0.787 119.416 120.200 0.005 0.000 2.548 116 E HA 0.144 4.496 4.350 0.003 0.000 0.206 116 E C 0.131 176.859 176.600 0.213 0.000 1.005 116 E CA 0.015 56.510 56.400 0.157 0.000 0.951 116 E CB -0.091 29.733 29.700 0.208 0.000 1.035 116 E HN 0.352 nan 8.360 nan 0.000 0.470 117 N N 0.043 118.770 118.700 0.044 0.000 2.118 117 N HA 0.151 4.892 4.740 0.003 0.000 0.226 117 N C -1.176 174.437 175.510 0.173 0.000 1.305 117 N CA -0.107 53.050 53.050 0.178 0.000 0.890 117 N CB 0.861 39.430 38.487 0.136 0.000 1.118 117 N HN -0.041 nan 8.380 nan 0.000 0.511 118 F N 0.831 120.555 119.950 -0.378 0.000 2.585 118 F HA 0.515 5.043 4.527 0.002 0.000 0.319 118 F C -1.745 173.747 175.800 -0.514 0.000 1.165 118 F CA -0.941 56.959 58.000 -0.167 0.000 0.949 118 F CB 0.891 39.904 39.000 0.021 0.000 1.218 118 F HN -0.253 nan 8.300 nan 0.000 0.453 119 F N 5.793 125.714 119.950 -0.047 0.000 2.576 119 F HA 0.728 5.256 4.527 0.002 0.000 0.313 119 F C -1.117 174.723 175.800 0.066 0.000 1.078 119 F CA -0.946 57.103 58.000 0.081 0.000 0.921 119 F CB 2.163 41.201 39.000 0.063 0.000 1.232 119 F HN 0.139 nan 8.300 nan 0.000 0.459 120 L N 4.151 125.562 121.223 0.313 0.000 2.404 120 L HA 0.518 4.860 4.340 0.003 0.000 0.272 120 L C -0.851 176.112 176.870 0.154 0.000 0.980 120 L CA -0.453 54.526 54.840 0.231 0.000 0.836 120 L CB 1.722 43.841 42.059 0.099 0.000 1.238 120 L HN 0.496 nan 8.230 nan 0.000 0.408 121 L N 2.144 123.471 121.223 0.174 0.000 2.431 121 L HA 0.532 4.873 4.340 0.003 0.000 0.260 121 L C 0.419 177.275 176.870 -0.024 0.000 1.098 121 L CA -0.704 54.155 54.840 0.031 0.000 0.800 121 L CB 1.194 43.249 42.059 -0.007 0.000 1.210 121 L HN 0.589 nan 8.230 nan 0.000 0.465 122 R N -0.193 120.234 120.500 -0.122 0.000 2.308 122 R HA 0.452 4.794 4.340 0.003 0.000 0.305 122 R C -0.196 175.877 176.300 -0.378 0.000 1.053 122 R CA -0.170 55.798 56.100 -0.221 0.000 0.957 122 R CB 1.236 31.441 30.300 -0.159 0.000 1.022 122 R HN 0.804 nan 8.270 nan 0.000 0.461 123 G N 1.252 109.657 108.800 -0.659 0.000 2.601 123 G HA2 0.030 3.992 3.960 0.003 0.000 0.317 123 G HA3 0.030 3.992 3.960 0.003 0.000 0.317 123 G C 0.463 174.917 174.900 -0.744 0.000 1.246 123 G CA -0.682 43.725 45.100 -1.155 0.000 1.012 123 G HN 0.803 nan 8.290 nan 0.000 0.494 124 N N -1.151 117.090 118.700 -0.765 0.000 2.459 124 N HA -0.124 4.618 4.740 0.003 0.000 0.181 124 N C 1.054 176.343 175.510 -0.368 0.000 1.046 124 N CA 1.008 53.709 53.050 -0.581 0.000 0.904 124 N CB -0.311 37.415 38.487 -1.267 0.000 0.964 124 N HN 0.653 nan 8.380 nan 0.000 0.444 125 H N -0.161 118.669 119.070 -0.400 0.000 2.551 125 H HA 0.139 4.697 4.556 0.004 0.000 0.266 125 H C 0.018 175.167 175.328 -0.299 0.000 0.977 125 H CA 0.261 56.173 56.048 -0.226 0.000 1.163 125 H CB 0.497 30.179 29.762 -0.133 0.000 1.381 125 H HN 0.280 nan 8.280 nan 0.000 0.581 126 E N 1.014 120.983 120.200 -0.385 0.000 2.392 126 E HA 0.120 4.472 4.350 0.003 0.000 0.307 126 E C -0.965 175.533 176.600 -0.169 0.000 1.505 126 E CA -0.118 55.922 56.400 -0.601 0.000 1.716 126 E CB -0.084 29.156 29.700 -0.766 0.000 1.450 126 E HN 0.199 nan 8.360 nan 0.000 0.484 127 C N -0.381 118.933 119.300 0.023 0.000 2.871 127 C HA 0.617 5.079 4.460 0.003 0.000 0.378 127 C C 1.586 176.721 174.990 0.241 0.000 1.052 127 C CA -0.226 58.874 59.018 0.136 0.000 1.250 127 C CB 0.592 28.395 27.740 0.104 0.000 1.689 127 C HN 0.535 nan 8.230 nan 0.000 0.506 128 A N 3.264 126.233 122.820 0.248 0.000 1.940 128 A HA -0.073 4.248 4.320 0.003 0.000 0.219 128 A C 2.146 179.967 177.584 0.395 0.000 1.176 128 A CA 2.515 54.768 52.037 0.360 0.000 0.631 128 A CB -0.569 18.556 19.000 0.209 0.000 0.814 128 A HN 1.079 nan 8.150 nan 0.000 0.446 129 S N -0.686 115.172 115.700 0.263 0.000 2.469 129 S HA -0.043 4.429 4.470 0.003 0.000 0.238 129 S C 1.485 176.231 174.600 0.242 0.000 0.998 129 S CA 1.175 59.508 58.200 0.222 0.000 0.957 129 S CB -0.193 63.106 63.200 0.165 0.000 0.764 129 S HN 0.519 nan 8.310 nan 0.000 0.514 130 I N 0.665 121.384 120.570 0.249 0.000 3.300 130 I HA 0.127 4.298 4.170 0.003 0.000 0.279 130 I C 1.720 178.051 176.117 0.357 0.000 1.172 130 I CA 0.354 61.782 61.300 0.213 0.000 1.431 130 I CB -1.405 36.530 38.000 -0.109 0.000 1.240 130 I HN 0.140 nan 8.210 nan 0.000 0.453 131 N N 1.681 120.632 118.700 0.418 0.000 2.137 131 N HA -0.186 4.556 4.740 0.003 0.000 0.190 131 N C 1.880 177.741 175.510 0.584 0.000 1.017 131 N CA 1.028 54.464 53.050 0.645 0.000 0.859 131 N CB -0.214 38.833 38.487 0.933 0.000 1.002 131 N HN 0.233 nan 8.380 nan 0.000 0.428 132 R N 0.452 121.204 120.500 0.420 0.000 2.105 132 R HA -0.044 4.297 4.340 0.003 0.000 0.239 132 R C 1.651 177.902 176.300 -0.083 0.000 1.135 132 R CA 0.865 56.933 56.100 -0.053 0.000 0.967 132 R CB -0.107 30.102 30.300 -0.152 0.000 0.861 132 R HN 0.282 nan 8.270 nan 0.000 0.442 133 I N -1.816 118.790 120.570 0.059 0.000 3.339 133 I HA -0.072 4.100 4.170 0.003 0.000 0.285 133 I C 0.946 176.952 176.117 -0.184 0.000 1.201 133 I CA 0.562 61.800 61.300 -0.104 0.000 1.434 133 I CB -0.614 37.294 38.000 -0.153 0.000 1.152 133 I HN 0.010 nan 8.210 nan 0.000 0.443 134 Y N 1.270 121.673 120.300 0.172 0.000 2.532 134 Y HA 0.407 4.958 4.550 0.002 0.000 0.283 134 Y C 1.697 177.730 175.900 0.222 0.000 1.181 134 Y CA 0.584 58.805 58.100 0.201 0.000 1.256 134 Y CB 0.294 38.920 38.460 0.276 0.000 1.112 134 Y HN 0.311 nan 8.280 nan 0.000 0.521 135 G N -1.149 107.819 108.800 0.279 0.000 2.617 135 G HA2 -0.306 3.655 3.960 0.003 0.000 0.197 135 G HA3 -0.306 3.655 3.960 0.003 0.000 0.197 135 G C 0.906 176.005 174.900 0.331 0.000 1.017 135 G CA 0.115 45.369 45.100 0.257 0.000 0.713 135 G HN 0.239 nan 8.290 nan 0.000 0.481 136 F N 1.294 121.395 119.950 0.252 0.000 2.113 136 F HA 0.145 4.674 4.527 0.002 0.000 0.297 136 F C 2.269 178.215 175.800 0.244 0.000 1.103 136 F CA 1.687 59.847 58.000 0.268 0.000 1.248 136 F CB -0.776 38.451 39.000 0.379 0.000 0.999 136 F HN 0.291 nan 8.300 nan 0.000 0.475 137 Y N 1.389 121.670 120.300 -0.032 0.000 2.081 137 Y HA -0.316 4.239 4.550 0.008 0.000 0.280 137 Y C 2.370 178.091 175.900 -0.298 0.000 1.163 137 Y CA 2.393 60.157 58.100 -0.561 0.000 1.135 137 Y CB -0.772 37.129 38.460 -0.932 0.000 0.970 137 Y HN 0.100 nan 8.280 nan 0.000 0.498 138 D N 0.025 120.421 120.400 -0.006 0.000 2.149 138 D HA -0.217 4.425 4.640 0.003 0.000 0.198 138 D C 1.980 178.220 176.300 -0.099 0.000 0.990 138 D CA 1.688 55.656 54.000 -0.054 0.000 0.839 138 D CB -0.242 40.590 40.800 0.053 0.000 0.948 138 D HN 0.641 nan 8.370 nan 0.000 0.460 139 E N 0.107 120.287 120.200 -0.033 0.000 2.047 139 E HA -0.137 4.215 4.350 0.003 0.000 0.191 139 E C 2.243 178.812 176.600 -0.052 0.000 0.987 139 E CA 0.765 57.169 56.400 0.007 0.000 0.799 139 E CB 0.102 29.882 29.700 0.133 0.000 0.752 139 E HN 0.171 nan 8.360 nan 0.000 0.449 140 C N 1.225 120.418 119.300 -0.179 0.000 2.398 140 C HA -0.117 4.345 4.460 0.003 0.000 0.276 140 C C 2.646 177.572 174.990 -0.106 0.000 1.222 140 C CA 0.731 59.671 59.018 -0.129 0.000 1.746 140 C CB -0.749 26.855 27.740 -0.226 0.000 2.039 140 C HN 0.428 nan 8.230 nan 0.000 0.470 141 K N 0.481 120.704 120.400 -0.295 0.000 2.057 141 K HA -0.128 4.194 4.320 0.003 0.000 0.207 141 K C 2.313 178.825 176.600 -0.146 0.000 1.049 141 K CA 1.343 57.464 56.287 -0.278 0.000 0.931 141 K CB -0.296 31.927 32.500 -0.461 0.000 0.714 141 K HN 0.432 nan 8.250 nan 0.000 0.440 142 R N -0.049 120.379 120.500 -0.121 0.000 2.092 142 R HA -0.043 4.298 4.340 0.003 0.000 0.231 142 R C 2.200 178.438 176.300 -0.104 0.000 1.119 142 R CA 1.433 57.481 56.100 -0.087 0.000 0.970 142 R CB 0.126 30.391 30.300 -0.058 0.000 0.864 142 R HN 0.106 nan 8.270 nan 0.000 0.440 143 R N -2.517 117.923 120.500 -0.099 0.000 2.282 143 R HA 0.138 4.479 4.340 0.003 0.000 0.195 143 R C 0.277 176.237 176.300 -0.567 0.000 0.909 143 R CA 0.482 56.429 56.100 -0.255 0.000 1.039 143 R CB 0.638 30.861 30.300 -0.128 0.000 1.015 143 R HN 0.161 nan 8.270 nan 0.000 0.513 144 Y N -0.801 119.473 120.300 -0.043 0.000 2.303 144 Y HA 0.205 4.756 4.550 0.002 0.000 0.083 144 Y C -0.490 175.381 175.900 -0.050 0.000 0.992 144 Y CA -0.857 57.224 58.100 -0.031 0.000 1.765 144 Y CB 0.289 38.745 38.460 -0.006 0.000 1.088 144 Y HN -0.048 nan 8.280 nan 0.000 0.199 145 N N -1.132 117.656 118.700 0.146 0.000 2.825 145 N HA 0.281 5.023 4.740 0.003 0.000 0.253 145 N C -0.575 174.933 175.510 -0.003 0.000 1.426 145 N CA -0.616 52.453 53.050 0.032 0.000 0.851 145 N CB 0.577 39.092 38.487 0.048 0.000 1.470 145 N HN 0.259 nan 8.380 nan 0.000 0.517 146 I N -0.432 120.116 120.570 -0.037 0.000 2.361 146 I HA -0.177 3.995 4.170 0.003 0.000 0.251 146 I C 2.137 178.363 176.117 0.181 0.000 1.133 146 I CA 1.142 62.449 61.300 0.010 0.000 1.413 146 I CB -0.188 37.843 38.000 0.050 0.000 1.073 146 I HN 0.624 nan 8.210 nan 0.000 0.424 147 K N 0.640 121.110 120.400 0.117 0.000 2.103 147 K HA -0.206 4.116 4.320 0.003 0.000 0.207 147 K C 1.974 178.622 176.600 0.080 0.000 1.048 147 K CA 1.246 57.594 56.287 0.101 0.000 0.930 147 K CB -0.201 32.330 32.500 0.052 0.000 0.716 147 K HN 0.100 nan 8.250 nan 0.000 0.444 148 L N -0.347 120.922 121.223 0.078 0.000 2.093 148 L HA -0.099 4.243 4.340 0.003 0.000 0.208 148 L C 1.840 178.809 176.870 0.164 0.000 1.085 148 L CA 1.632 56.498 54.840 0.044 0.000 0.755 148 L CB -0.592 41.488 42.059 0.035 0.000 0.904 148 L HN 0.406 nan 8.230 nan 0.000 0.435 149 W N 0.739 122.048 121.300 0.014 0.000 2.358 149 W HA -0.221 4.439 4.660 0.000 0.000 0.303 149 W C 2.372 178.969 176.519 0.131 0.000 1.208 149 W CA 2.026 59.394 57.345 0.038 0.000 1.274 149 W CB -0.082 29.354 29.460 -0.041 0.000 1.138 149 W HN 0.006 nan 8.180 nan 0.000 0.515 150 K N -0.643 119.810 120.400 0.089 0.000 2.103 150 K HA -0.160 4.161 4.320 0.003 0.000 0.207 150 K C 1.919 178.415 176.600 -0.173 0.000 1.048 150 K CA 2.069 58.285 56.287 -0.119 0.000 0.930 150 K CB -0.683 31.854 32.500 0.062 0.000 0.716 150 K HN 0.129 nan 8.250 nan 0.000 0.444 151 T N 0.974 115.445 114.554 -0.138 0.000 2.708 151 T HA -0.114 4.238 4.350 0.003 0.000 0.266 151 T C 1.620 176.122 174.700 -0.329 0.000 1.037 151 T CA 1.268 63.230 62.100 -0.230 0.000 1.146 151 T CB -0.349 68.350 68.868 -0.282 0.000 0.865 151 T HN 0.120 nan 8.240 nan 0.000 0.435 152 F N 1.645 121.408 119.950 -0.311 0.000 2.095 152 F HA -0.175 4.353 4.527 0.001 0.000 0.298 152 F C 2.894 178.262 175.800 -0.720 0.000 1.104 152 F CA 1.206 58.884 58.000 -0.536 0.000 1.232 152 F CB -0.918 37.903 39.000 -0.298 0.000 0.987 152 F HN 0.098 nan 8.300 nan 0.000 0.475 153 T N -0.830 113.531 114.554 -0.322 0.000 2.699 153 T HA -0.250 4.101 4.350 0.003 0.000 0.268 153 T C 1.701 176.338 174.700 -0.107 0.000 1.036 153 T CA 1.718 63.688 62.100 -0.218 0.000 1.147 153 T CB -0.420 68.190 68.868 -0.431 0.000 0.862 153 T HN 0.309 nan 8.240 nan 0.000 0.446 154 D N -0.037 120.277 120.400 -0.144 0.000 2.117 154 D HA -0.111 4.530 4.640 0.003 0.000 0.197 154 D C 2.390 178.674 176.300 -0.027 0.000 0.987 154 D CA 0.968 54.924 54.000 -0.073 0.000 0.829 154 D CB -0.115 40.632 40.800 -0.089 0.000 0.961 154 D HN 0.370 nan 8.370 nan 0.000 0.460 155 C N 0.332 119.578 119.300 -0.090 0.000 2.436 155 C HA -0.180 4.281 4.460 0.003 0.000 0.277 155 C C 2.661 177.775 174.990 0.206 0.000 1.241 155 C CA 0.363 59.396 59.018 0.026 0.000 1.721 155 C CB -1.590 26.097 27.740 -0.088 0.000 2.043 155 C HN 0.210 nan 8.230 nan 0.000 0.472 156 F N 2.162 122.199 119.950 0.144 0.000 2.126 156 F HA -0.089 4.439 4.527 0.001 0.000 0.299 156 F C 2.219 178.033 175.800 0.023 0.000 1.096 156 F CA 1.619 59.667 58.000 0.080 0.000 1.255 156 F CB -1.496 37.555 39.000 0.084 0.000 0.997 156 F HN 0.323 nan 8.300 nan 0.000 0.479 157 N N -0.766 118.068 118.700 0.224 0.000 2.513 157 N HA -0.151 4.590 4.740 0.003 0.000 0.187 157 N C 1.450 177.021 175.510 0.102 0.000 1.056 157 N CA 1.116 54.243 53.050 0.128 0.000 0.907 157 N CB -0.608 37.932 38.487 0.089 0.000 0.954 157 N HN 0.271 nan 8.380 nan 0.000 0.445 158 C N 0.010 119.387 119.300 0.128 0.000 3.038 158 C HA 0.343 4.804 4.460 0.003 0.000 0.279 158 C C 1.077 176.089 174.990 0.036 0.000 1.276 158 C CA -0.992 58.104 59.018 0.131 0.000 1.697 158 C CB -0.868 27.010 27.740 0.229 0.000 2.032 158 C HN 0.268 nan 8.230 nan 0.000 0.636 159 L N 3.480 124.628 121.223 -0.125 0.000 2.485 159 L HA 0.171 4.512 4.340 0.003 0.000 0.275 159 L C -1.708 175.054 176.870 -0.181 0.000 1.207 159 L CA -0.794 53.802 54.840 -0.406 0.000 0.855 159 L CB 0.340 42.213 42.059 -0.310 0.000 1.114 159 L HN 0.022 nan 8.230 nan 0.000 0.485 160 P HA 0.089 nan 4.420 nan 0.000 0.272 160 P C 0.197 177.463 177.300 -0.056 0.000 1.240 160 P CA -0.118 62.956 63.100 -0.043 0.000 0.791 160 P CB 1.256 32.966 31.700 0.017 0.000 0.978 161 I N -0.453 120.094 120.570 -0.037 0.000 4.244 161 I HA 0.293 4.464 4.170 0.003 0.000 0.318 161 I C 0.840 176.911 176.117 -0.076 0.000 1.282 161 I CA 0.630 61.904 61.300 -0.042 0.000 1.276 161 I CB 0.285 38.282 38.000 -0.006 0.000 1.183 161 I HN 0.415 nan 8.210 nan 0.000 0.431 162 A N 0.095 122.850 122.820 -0.107 0.000 2.609 162 A HA 0.929 5.251 4.320 0.003 0.000 0.291 162 A C -1.514 175.926 177.584 -0.240 0.000 1.096 162 A CA -0.142 51.746 52.037 -0.247 0.000 0.684 162 A CB 1.105 19.900 19.000 -0.343 0.000 1.282 162 A HN 0.042 nan 8.150 nan 0.000 0.412 163 A N 0.268 122.878 122.820 -0.351 0.000 2.475 163 A HA 0.786 5.107 4.320 0.003 0.000 0.301 163 A C -1.172 176.248 177.584 -0.273 0.000 1.059 163 A CA -0.368 51.512 52.037 -0.263 0.000 0.710 163 A CB 0.906 19.766 19.000 -0.234 0.000 1.288 163 A HN 0.819 nan 8.150 nan 0.000 0.408 164 I N 1.988 122.469 120.570 -0.150 0.000 2.389 164 I HA 0.355 4.527 4.170 0.003 0.000 0.288 164 I C -0.743 175.328 176.117 -0.076 0.000 0.999 164 I CA -0.918 60.346 61.300 -0.060 0.000 1.129 164 I CB 1.908 39.932 38.000 0.039 0.000 1.288 164 I HN 0.290 nan 8.210 nan 0.000 0.444 165 V N 5.679 125.555 119.914 -0.062 0.000 2.364 165 V HA 0.142 4.263 4.120 0.003 0.000 0.272 165 V C 0.211 176.281 176.094 -0.040 0.000 1.036 165 V CA -0.258 61.998 62.300 -0.072 0.000 0.880 165 V CB 0.805 32.579 31.823 -0.082 0.000 0.991 165 V HN 0.807 nan 8.190 nan 0.000 0.460 166 D N 4.022 124.396 120.400 -0.043 0.000 2.701 166 D HA -0.222 4.420 4.640 0.003 0.000 0.235 166 D C 0.976 177.269 176.300 -0.011 0.000 1.155 166 D CA 1.400 55.384 54.000 -0.028 0.000 0.649 166 D CB -0.651 40.132 40.800 -0.029 0.000 1.050 166 D HN 1.002 nan 8.370 nan 0.000 0.425 167 E N -2.340 117.858 120.200 -0.003 0.000 3.170 167 E HA -0.327 4.024 4.350 0.003 0.000 0.284 167 E C 1.167 177.782 176.600 0.025 0.000 0.967 167 E CA 1.287 57.694 56.400 0.012 0.000 0.919 167 E CB -0.064 29.637 29.700 0.002 0.000 1.469 167 E HN 0.295 nan 8.360 nan 0.000 0.444 168 K N -0.997 119.422 120.400 0.032 0.000 2.504 168 K HA 0.304 4.626 4.320 0.003 0.000 0.203 168 K C 0.483 177.133 176.600 0.082 0.000 1.350 168 K CA 0.355 56.669 56.287 0.045 0.000 0.953 168 K CB 0.967 33.481 32.500 0.024 0.000 1.243 168 K HN 0.096 nan 8.250 nan 0.000 0.534 169 I N 1.844 122.459 120.570 0.075 0.000 2.382 169 I HA 0.244 4.416 4.170 0.003 0.000 0.285 169 I C -0.812 175.383 176.117 0.131 0.000 1.007 169 I CA -0.979 60.380 61.300 0.098 0.000 1.142 169 I CB 1.080 39.100 38.000 0.034 0.000 1.289 169 I HN -0.147 nan 8.210 nan 0.000 0.453 170 F N 7.207 127.195 119.950 0.064 0.000 2.411 170 F HA 0.476 5.004 4.527 0.002 0.000 0.355 170 F C -0.206 175.618 175.800 0.039 0.000 1.117 170 F CA -0.399 57.642 58.000 0.067 0.000 1.139 170 F CB 0.516 39.613 39.000 0.162 0.000 1.120 170 F HN 0.393 nan 8.300 nan 0.000 0.493 171 C N 5.748 124.719 119.300 -0.548 0.000 2.379 171 C HA 0.780 5.241 4.460 0.003 0.000 0.323 171 C C -0.301 174.355 174.990 -0.557 0.000 1.262 171 C CA -1.063 57.728 59.018 -0.379 0.000 1.581 171 C CB -0.446 27.155 27.740 -0.232 0.000 2.221 171 C HN 1.092 nan 8.230 nan 0.000 0.497 172 C N 1.068 120.193 119.300 -0.292 0.000 3.320 172 C HA 0.580 5.041 4.460 0.003 0.000 0.335 172 C C 1.201 176.148 174.990 -0.072 0.000 1.430 172 C CA -0.496 58.410 59.018 -0.186 0.000 1.271 172 C CB 0.562 28.220 27.740 -0.137 0.000 1.609 172 C HN 0.992 nan 8.230 nan 0.000 0.457 173 H N 0.648 119.630 119.070 -0.147 0.000 2.276 173 H HA 0.164 4.722 4.556 0.003 0.000 0.301 173 H C 1.805 177.040 175.328 -0.155 0.000 1.073 173 H CA 3.263 59.203 56.048 -0.181 0.000 1.311 173 H CB -0.279 29.319 29.762 -0.273 0.000 1.379 173 H HN 0.894 nan 8.280 nan 0.000 0.494 174 G N -1.852 106.819 108.800 -0.214 0.000 2.664 174 G HA2 0.438 4.399 3.960 0.003 0.000 0.216 174 G HA3 0.438 4.399 3.960 0.003 0.000 0.216 174 G C 0.542 175.496 174.900 0.089 0.000 1.243 174 G CA 0.484 45.460 45.100 -0.206 0.000 0.859 174 G HN 0.812 nan 8.290 nan 0.000 0.574 175 G N -1.204 107.685 108.800 0.150 0.000 2.441 175 G HA2 0.343 4.304 3.960 0.003 0.000 0.225 175 G HA3 0.343 4.304 3.960 0.003 0.000 0.225 175 G C -1.004 173.895 174.900 -0.002 0.000 1.200 175 G CA -0.662 44.538 45.100 0.166 0.000 0.947 175 G HN 0.344 nan 8.290 nan 0.000 0.484 176 L N 0.462 121.451 121.223 -0.390 0.000 2.479 176 L HA 0.636 4.978 4.340 0.003 0.000 0.248 176 L C 0.681 177.599 176.870 0.080 0.000 1.205 176 L CA -0.351 54.269 54.840 -0.367 0.000 0.817 176 L CB 1.353 42.936 42.059 -0.794 0.000 1.162 176 L HN 0.542 nan 8.230 nan 0.000 0.486 177 S N -0.372 115.332 115.700 0.008 0.000 2.536 177 S HA 0.462 4.933 4.470 0.003 0.000 0.287 177 S C -1.998 172.283 174.600 -0.532 0.000 1.101 177 S CA -1.472 56.611 58.200 -0.195 0.000 0.950 177 S CB 1.840 64.988 63.200 -0.087 0.000 1.056 177 S HN 0.351 nan 8.310 nan 0.000 0.481 178 P HA -0.010 nan 4.420 nan 0.000 0.222 178 P C 0.114 177.149 177.300 -0.442 0.000 1.147 178 P CA 1.023 63.432 63.100 -1.152 0.000 0.790 178 P CB 0.054 30.830 31.700 -1.539 0.000 0.780 179 D N -0.912 119.307 120.400 -0.301 0.000 2.339 179 D HA 0.051 4.693 4.640 0.003 0.000 0.217 179 D C 0.473 176.745 176.300 -0.047 0.000 1.050 179 D CA 0.040 53.959 54.000 -0.134 0.000 0.856 179 D CB -0.201 40.543 40.800 -0.093 0.000 0.922 179 D HN 0.117 nan 8.370 nan 0.000 0.518 180 L N 1.916 123.123 121.223 -0.026 0.000 2.356 180 L HA 0.134 4.475 4.340 0.003 0.000 0.282 180 L C 0.903 177.865 176.870 0.154 0.000 1.132 180 L CA 0.275 55.149 54.840 0.057 0.000 0.923 180 L CB 0.518 42.598 42.059 0.034 0.000 1.278 180 L HN -0.231 nan 8.230 nan 0.000 0.436 181 Q N 1.217 121.089 119.800 0.121 0.000 2.394 181 Q HA 0.272 4.613 4.340 0.003 0.000 0.218 181 Q C 0.301 176.421 176.000 0.199 0.000 0.907 181 Q CA 0.351 56.243 55.803 0.150 0.000 0.919 181 Q CB 0.580 29.363 28.738 0.074 0.000 1.051 181 Q HN 0.600 nan 8.270 nan 0.000 0.538 182 S N -0.165 115.617 115.700 0.136 0.000 2.547 182 S HA 0.359 4.831 4.470 0.003 0.000 0.281 182 S C 0.744 175.376 174.600 0.053 0.000 1.118 182 S CA -0.471 57.801 58.200 0.120 0.000 0.947 182 S CB 0.751 63.997 63.200 0.077 0.000 1.053 182 S HN -0.066 nan 8.310 nan 0.000 0.482 183 M N 2.443 122.048 119.600 0.008 0.000 2.267 183 M HA -0.044 4.437 4.480 0.003 0.000 0.263 183 M C 1.718 178.047 176.300 0.047 0.000 1.063 183 M CA 1.302 56.611 55.300 0.015 0.000 1.090 183 M CB -1.472 31.130 32.600 0.004 0.000 1.392 183 M HN 0.809 nan 8.290 nan 0.000 0.422 184 E N 0.694 120.919 120.200 0.043 0.000 2.204 184 E HA -0.179 4.172 4.350 0.003 0.000 0.195 184 E C 1.901 178.526 176.600 0.042 0.000 0.990 184 E CA 1.327 57.752 56.400 0.040 0.000 0.821 184 E CB -0.079 29.642 29.700 0.034 0.000 0.750 184 E HN 0.574 nan 8.360 nan 0.000 0.477 185 Q N -0.426 119.402 119.800 0.046 0.000 2.124 185 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 185 Q C 2.200 178.230 176.000 0.050 0.000 0.977 185 Q CA 1.447 57.276 55.803 0.044 0.000 0.850 185 Q CB -0.103 28.661 28.738 0.043 0.000 0.901 185 Q HN 0.410 nan 8.270 nan 0.000 0.429 186 I N 0.291 120.899 120.570 0.064 0.000 2.233 186 I HA -0.239 3.932 4.170 0.003 0.000 0.243 186 I C 2.277 178.428 176.117 0.056 0.000 1.093 186 I CA 1.001 62.344 61.300 0.071 0.000 1.380 186 I CB -0.254 37.809 38.000 0.105 0.000 1.067 186 I HN 0.118 nan 8.210 nan 0.000 0.413 187 R N 0.459 120.990 120.500 0.052 0.000 2.159 187 R HA -0.133 4.209 4.340 0.003 0.000 0.237 187 R C 2.134 178.458 176.300 0.040 0.000 1.131 187 R CA 0.918 57.044 56.100 0.044 0.000 0.982 187 R CB -0.251 30.073 30.300 0.040 0.000 0.868 187 R HN 0.235 nan 8.270 nan 0.000 0.453 188 R N 0.626 121.149 120.500 0.038 0.000 2.276 188 R HA 0.128 4.469 4.340 0.003 0.000 0.203 188 R C 0.669 176.990 176.300 0.035 0.000 1.017 188 R CA 0.274 56.394 56.100 0.034 0.000 1.010 188 R CB -0.362 29.956 30.300 0.031 0.000 0.900 188 R HN 0.207 nan 8.270 nan 0.000 0.469 189 I N 2.138 122.731 120.570 0.038 0.000 2.598 189 I HA -0.052 4.119 4.170 0.003 0.000 0.284 189 I C 0.563 176.704 176.117 0.039 0.000 1.140 189 I CA 0.369 61.692 61.300 0.038 0.000 1.420 189 I CB 0.398 38.423 38.000 0.041 0.000 1.387 189 I HN -0.198 nan 8.210 nan 0.000 0.553 190 M N 6.804 126.427 119.600 0.037 0.000 2.367 190 M HA 0.489 4.971 4.480 0.003 0.000 0.339 190 M C -0.191 176.135 176.300 0.043 0.000 1.177 190 M CA -0.236 55.087 55.300 0.039 0.000 1.068 190 M CB 1.512 34.133 32.600 0.034 0.000 1.602 190 M HN 0.507 nan 8.290 nan 0.000 0.457 191 R N 1.390 121.918 120.500 0.048 0.000 2.807 191 R HA 0.643 4.985 4.340 0.003 0.000 0.276 191 R C -2.246 174.086 176.300 0.053 0.000 0.979 191 R CA -1.535 54.598 56.100 0.055 0.000 0.928 191 R CB 1.272 31.612 30.300 0.067 0.000 1.191 191 R HN 0.468 nan 8.270 nan 0.000 0.471 192 P HA 0.060 nan 4.420 nan 0.000 0.272 192 P C -0.725 176.605 177.300 0.049 0.000 1.223 192 P CA -0.068 63.065 63.100 0.056 0.000 0.784 192 P CB 1.131 32.860 31.700 0.049 0.000 0.923 193 T N -0.224 114.362 114.554 0.053 0.000 2.956 193 T HA 0.286 4.637 4.350 0.003 0.000 0.312 193 T C -1.194 173.540 174.700 0.057 0.000 1.151 193 T CA -0.617 61.513 62.100 0.050 0.000 1.024 193 T CB 1.628 70.523 68.868 0.046 0.000 1.140 193 T HN 0.409 nan 8.240 nan 0.000 0.473 194 D N 1.532 121.966 120.400 0.055 0.000 2.354 194 D HA 0.417 5.058 4.640 0.003 0.000 0.247 194 D C -0.196 176.144 176.300 0.067 0.000 1.138 194 D CA -0.258 53.782 54.000 0.066 0.000 0.958 194 D CB 1.164 42.001 40.800 0.062 0.000 1.144 194 D HN 0.346 nan 8.370 nan 0.000 0.458 195 V N 4.060 124.025 119.914 0.084 0.000 2.455 195 V HA 0.273 4.394 4.120 0.003 0.000 0.273 195 V C -1.547 174.589 176.094 0.069 0.000 1.045 195 V CA -1.079 61.278 62.300 0.095 0.000 0.976 195 V CB 0.666 32.583 31.823 0.156 0.000 0.993 195 V HN 0.601 nan 8.190 nan 0.000 0.475 196 P HA 0.204 nan 4.420 nan 0.000 0.274 196 P C 0.098 177.375 177.300 -0.038 0.000 1.260 196 P CA -0.318 62.788 63.100 0.009 0.000 0.793 196 P CB 1.104 32.810 31.700 0.011 0.000 1.048 197 D N -1.470 118.889 120.400 -0.068 0.000 2.323 197 D HA -0.017 4.625 4.640 0.003 0.000 0.209 197 D C 0.887 177.088 176.300 -0.165 0.000 0.973 197 D CA 1.110 55.026 54.000 -0.139 0.000 0.874 197 D CB 0.491 41.225 40.800 -0.109 0.000 0.930 197 D HN 0.508 nan 8.370 nan 0.000 0.521 198 Q N -1.360 118.383 119.800 -0.095 0.000 2.630 198 Q HA 0.492 4.833 4.340 0.003 0.000 0.295 198 Q C -0.058 175.934 176.000 -0.014 0.000 0.944 198 Q CA -0.921 54.839 55.803 -0.073 0.000 0.766 198 Q CB 2.007 30.710 28.738 -0.059 0.000 1.471 198 Q HN 0.009 nan 8.270 nan 0.000 0.416 199 G N 0.017 108.830 108.800 0.022 0.000 2.631 199 G HA2 -0.133 3.829 3.960 0.003 0.000 0.504 199 G HA3 -0.133 3.829 3.960 0.003 0.000 0.504 199 G C 0.028 174.950 174.900 0.038 0.000 1.306 199 G CA -0.180 44.937 45.100 0.028 0.000 0.897 199 G HN 0.850 nan 8.290 nan 0.000 0.520 200 L N -0.142 121.097 121.223 0.026 0.000 1.978 200 L HA -0.046 4.296 4.340 0.003 0.000 0.218 200 L C 2.737 179.644 176.870 0.062 0.000 1.075 200 L CA 3.440 58.300 54.840 0.033 0.000 0.767 200 L CB -0.831 41.245 42.059 0.029 0.000 0.890 200 L HN 1.166 nan 8.230 nan 0.000 0.434 201 L N -0.703 120.557 121.223 0.062 0.000 2.131 201 L HA -0.201 4.140 4.340 0.003 0.000 0.210 201 L C 2.669 179.608 176.870 0.115 0.000 1.092 201 L CA 2.057 56.943 54.840 0.076 0.000 0.759 201 L CB -1.114 40.983 42.059 0.063 0.000 0.903 201 L HN 0.665 nan 8.230 nan 0.000 0.435 202 C N -0.340 119.028 119.300 0.113 0.000 2.446 202 C HA -0.107 4.355 4.460 0.003 0.000 0.277 202 C C 2.414 177.557 174.990 0.255 0.000 1.275 202 C CA 0.958 60.078 59.018 0.169 0.000 1.727 202 C CB -0.996 26.751 27.740 0.012 0.000 2.010 202 C HN 0.619 nan 8.230 nan 0.000 0.486 203 D N 0.952 121.457 120.400 0.176 0.000 2.117 203 D HA -0.079 4.562 4.640 0.003 0.000 0.197 203 D C 2.133 178.556 176.300 0.204 0.000 0.987 203 D CA 1.202 55.333 54.000 0.217 0.000 0.829 203 D CB -0.568 40.333 40.800 0.169 0.000 0.961 203 D HN 0.532 nan 8.370 nan 0.000 0.460 204 L N 0.197 121.506 121.223 0.144 0.000 2.261 204 L HA -0.104 4.238 4.340 0.003 0.000 0.216 204 L C 2.029 178.939 176.870 0.066 0.000 1.114 204 L CA 0.669 55.577 54.840 0.112 0.000 0.777 204 L CB -0.137 41.983 42.059 0.102 0.000 0.910 204 L HN 0.059 nan 8.230 nan 0.000 0.440 205 L N -3.484 117.784 121.223 0.074 0.000 2.664 205 L HA 0.039 4.380 4.340 0.003 0.000 0.233 205 L C 1.312 177.957 176.870 -0.374 0.000 1.113 205 L CA 0.200 54.985 54.840 -0.093 0.000 0.896 205 L CB 0.087 42.086 42.059 -0.100 0.000 1.163 205 L HN 0.329 nan 8.230 nan 0.000 0.497 206 W N -0.201 121.020 121.300 -0.132 0.000 2.782 206 W HA 0.107 4.769 4.660 0.003 0.000 0.268 206 W C 1.602 178.253 176.519 0.221 0.000 1.043 206 W CA -0.049 57.290 57.345 -0.011 0.000 1.387 206 W CB 0.480 29.975 29.460 0.057 0.000 0.904 206 W HN -0.073 nan 8.180 nan 0.000 0.625 207 S N 1.060 117.012 115.700 0.422 0.000 2.600 207 S HA 0.313 4.784 4.470 0.003 0.000 0.265 207 S C -0.324 174.553 174.600 0.461 0.000 1.325 207 S CA -0.096 58.406 58.200 0.504 0.000 1.002 207 S CB 1.212 64.799 63.200 0.644 0.000 0.921 207 S HN -0.019 nan 8.310 nan 0.000 0.554 208 D N 1.505 122.071 120.400 0.276 0.000 2.738 208 D HA 0.485 5.127 4.640 0.003 0.000 0.237 208 D C -2.803 173.015 176.300 -0.803 0.000 1.123 208 D CA -1.362 52.576 54.000 -0.102 0.000 0.856 208 D CB 2.094 42.824 40.800 -0.116 0.000 1.552 208 D HN 0.366 nan 8.370 nan 0.000 0.480 209 P HA 0.167 nan 4.420 nan 0.000 0.275 209 P C -0.684 175.989 177.300 -1.045 0.000 1.228 209 P CA -0.058 61.981 63.100 -1.768 0.000 0.786 209 P CB 1.296 31.877 31.700 -1.865 0.000 0.927 210 D N 2.052 122.004 120.400 -0.745 0.000 2.478 210 D HA 0.054 4.696 4.640 0.003 0.000 0.240 210 D C 0.947 177.263 176.300 0.027 0.000 1.364 210 D CA -0.493 53.336 54.000 -0.285 0.000 0.987 210 D CB 1.170 41.855 40.800 -0.192 0.000 1.328 210 D HN 0.176 nan 8.370 nan 0.000 0.584 211 K N 1.942 122.462 120.400 0.201 0.000 2.127 211 K HA -0.206 4.115 4.320 0.003 0.000 0.212 211 K C 0.311 176.958 176.600 0.079 0.000 1.050 211 K CA 1.523 57.938 56.287 0.214 0.000 0.929 211 K CB 0.238 32.819 32.500 0.135 0.000 0.715 211 K HN 0.464 nan 8.250 nan 0.000 0.457 212 D N -0.028 120.394 120.400 0.037 0.000 2.339 212 D HA 0.028 4.669 4.640 0.003 0.000 0.217 212 D C -0.122 176.187 176.300 0.015 0.000 1.050 212 D CA 0.130 54.141 54.000 0.018 0.000 0.856 212 D CB 0.487 41.292 40.800 0.009 0.000 0.922 212 D HN -0.080 nan 8.370 nan 0.000 0.518 213 V N 1.707 121.630 119.914 0.015 0.000 2.472 213 V HA 0.212 4.334 4.120 0.003 0.000 0.290 213 V C -0.143 175.955 176.094 0.008 0.000 1.037 213 V CA -0.859 61.449 62.300 0.013 0.000 0.908 213 V CB 2.162 33.987 31.823 0.002 0.000 0.985 213 V HN -0.053 nan 8.190 nan 0.000 0.454 214 L N 5.839 127.069 121.223 0.012 0.000 2.264 214 L HA 0.817 5.159 4.340 0.003 0.000 0.289 214 L C 0.713 177.582 176.870 -0.002 0.000 1.044 214 L CA 1.638 56.479 54.840 0.002 0.000 0.807 214 L CB 0.518 42.582 42.059 0.010 0.000 1.192 214 L HN 0.960 nan 8.230 nan 0.000 0.425 215 G N 3.473 112.243 108.800 -0.050 0.000 2.536 215 G HA2 -0.325 3.636 3.960 0.003 0.000 0.280 215 G HA3 -0.325 3.636 3.960 0.003 0.000 0.280 215 G C -0.703 174.053 174.900 -0.241 0.000 1.152 215 G CA 0.317 45.360 45.100 -0.095 0.000 0.970 215 G HN 0.635 nan 8.290 nan 0.000 0.549 216 W N 1.370 122.695 121.300 0.042 0.000 2.529 216 W HA 0.639 5.301 4.660 0.003 0.000 0.321 216 W C 0.587 177.143 176.519 0.061 0.000 1.047 216 W CA 0.230 57.594 57.345 0.032 0.000 1.216 216 W CB 1.972 31.342 29.460 -0.149 0.000 1.357 216 W HN 0.920 nan 8.180 nan 0.000 0.489 217 G N 1.145 110.168 108.800 0.372 0.000 2.818 217 G HA2 0.534 4.495 3.960 0.003 0.000 0.286 217 G HA3 0.534 4.495 3.960 0.003 0.000 0.286 217 G C -1.264 173.877 174.900 0.401 0.000 1.364 217 G CA -0.880 44.397 45.100 0.294 0.000 0.938 217 G HN 0.397 nan 8.290 nan 0.000 0.490 218 E N 0.019 120.380 120.200 0.268 0.000 2.373 218 E HA 0.135 4.486 4.350 0.003 0.000 0.263 218 E C -0.469 176.219 176.600 0.147 0.000 1.073 218 E CA -0.338 56.191 56.400 0.215 0.000 0.894 218 E CB 0.925 30.703 29.700 0.130 0.000 1.008 218 E HN 0.326 nan 8.360 nan 0.000 0.420 219 N N 1.862 120.610 118.700 0.080 0.000 2.417 219 N HA 0.040 4.782 4.740 0.003 0.000 0.274 219 N C -0.399 175.132 175.510 0.034 0.000 0.987 219 N CA -0.279 52.810 53.050 0.064 0.000 0.912 219 N CB 1.237 39.770 38.487 0.076 0.000 1.177 219 N HN 0.355 nan 8.380 nan 0.000 0.490 220 D N 2.618 123.039 120.400 0.036 0.000 2.228 220 D HA -0.152 4.490 4.640 0.003 0.000 0.203 220 D C 1.381 177.704 176.300 0.038 0.000 0.988 220 D CA 1.118 55.136 54.000 0.029 0.000 0.864 220 D CB 0.266 41.080 40.800 0.022 0.000 0.928 220 D HN 0.579 nan 8.370 nan 0.000 0.469 221 R N -0.414 120.124 120.500 0.062 0.000 2.159 221 R HA -0.059 4.283 4.340 0.003 0.000 0.237 221 R C 1.660 177.980 176.300 0.033 0.000 1.131 221 R CA 1.025 57.186 56.100 0.100 0.000 0.982 221 R CB -0.194 30.241 30.300 0.226 0.000 0.868 221 R HN 0.245 nan 8.270 nan 0.000 0.453 222 G N -0.294 108.493 108.800 -0.021 0.000 2.143 222 G HA2 -0.241 3.721 3.960 0.003 0.000 0.249 222 G HA3 -0.241 3.721 3.960 0.003 0.000 0.249 222 G C -0.128 174.662 174.900 -0.184 0.000 0.981 222 G CA 0.122 45.173 45.100 -0.081 0.000 0.665 222 G HN 0.187 nan 8.290 nan 0.000 0.528 223 V N -0.457 119.325 119.914 -0.221 0.000 2.808 223 V HA 0.834 4.956 4.120 0.003 0.000 0.308 223 V C 0.886 176.801 176.094 -0.298 0.000 1.099 223 V CA 0.503 62.563 62.300 -0.400 0.000 0.920 223 V CB 1.366 32.678 31.823 -0.851 0.000 1.014 223 V HN 1.754 nan 8.190 nan 0.000 0.425 224 S N 2.959 118.389 115.700 -0.451 0.000 3.368 224 S HA -0.181 4.290 4.470 0.003 0.000 0.632 224 S C -0.664 173.536 174.600 -0.667 0.000 2.690 224 S CA 1.508 59.418 58.200 -0.482 0.000 3.124 224 S CB -0.828 62.386 63.200 0.023 0.000 0.317 224 S HN 0.807 nan 8.310 nan 0.000 1.617 225 F N 0.275 120.370 119.950 0.241 0.000 2.675 225 F HA 0.632 5.162 4.527 0.004 0.000 0.324 225 F C 0.568 176.583 175.800 0.358 0.000 1.106 225 F CA -0.049 58.141 58.000 0.317 0.000 0.970 225 F CB 1.741 41.010 39.000 0.447 0.000 1.385 225 F HN 0.717 nan 8.300 nan 0.000 0.489 226 T N -0.609 114.257 114.554 0.519 0.000 2.918 226 T HA 0.785 5.136 4.350 0.003 0.000 0.286 226 T C -1.013 173.822 174.700 0.224 0.000 1.026 226 T CA -0.650 61.584 62.100 0.223 0.000 1.031 226 T CB 1.498 70.393 68.868 0.044 0.000 1.046 226 T HN 0.470 nan 8.240 nan 0.000 0.479 227 F N -1.129 118.729 119.950 -0.152 0.000 2.576 227 F HA 0.852 5.380 4.527 0.002 0.000 0.313 227 F C 0.233 175.887 175.800 -0.243 0.000 1.078 227 F CA -1.396 56.287 58.000 -0.529 0.000 0.921 227 F CB 0.986 39.321 39.000 -1.108 0.000 1.232 227 F HN 0.898 nan 8.300 nan 0.000 0.459 228 G N 0.201 108.959 108.800 -0.070 0.000 2.547 228 G HA2 0.466 4.427 3.960 0.003 0.000 0.291 228 G HA3 0.466 4.427 3.960 0.003 0.000 0.291 228 G C 0.580 175.621 174.900 0.234 0.000 1.211 228 G CA -0.591 44.563 45.100 0.089 0.000 0.950 228 G HN 1.120 nan 8.290 nan 0.000 0.504 229 A N -0.637 122.251 122.820 0.114 0.000 1.933 229 A HA -0.031 4.290 4.320 0.003 0.000 0.218 229 A C 2.099 179.663 177.584 -0.033 0.000 1.175 229 A CA 2.208 54.162 52.037 -0.139 0.000 0.628 229 A CB -0.409 18.340 19.000 -0.420 0.000 0.814 229 A HN 0.613 nan 8.150 nan 0.000 0.444 230 E N -0.172 120.012 120.200 -0.027 0.000 2.208 230 E HA -0.065 4.287 4.350 0.003 0.000 0.193 230 E C 1.777 178.384 176.600 0.013 0.000 0.988 230 E CA 1.065 57.453 56.400 -0.019 0.000 0.828 230 E CB -0.362 29.321 29.700 -0.029 0.000 0.763 230 E HN 0.252 nan 8.360 nan 0.000 0.478 231 V N -0.306 119.608 119.914 -0.001 0.000 2.287 231 V HA -0.272 3.849 4.120 0.003 0.000 0.248 231 V C 2.319 178.449 176.094 0.060 0.000 1.053 231 V CA 1.653 63.937 62.300 -0.025 0.000 1.027 231 V CB -0.491 31.172 31.823 -0.267 0.000 0.646 231 V HN 0.182 nan 8.190 nan 0.000 0.447 232 V N 0.254 120.244 119.914 0.127 0.000 2.287 232 V HA -0.289 3.832 4.120 0.003 0.000 0.248 232 V C 2.723 178.927 176.094 0.184 0.000 1.053 232 V CA 2.133 64.540 62.300 0.177 0.000 1.027 232 V CB -1.249 30.750 31.823 0.293 0.000 0.646 232 V HN 0.571 nan 8.190 nan 0.000 0.447 233 A N -0.494 122.394 122.820 0.112 0.000 1.883 233 A HA -0.280 4.042 4.320 0.003 0.000 0.217 233 A C 2.328 179.982 177.584 0.118 0.000 1.186 233 A CA 2.211 54.300 52.037 0.086 0.000 0.624 233 A CB -0.510 18.500 19.000 0.015 0.000 0.822 233 A HN 0.526 nan 8.150 nan 0.000 0.444 234 K N -1.815 118.652 120.400 0.113 0.000 2.057 234 K HA -0.133 4.189 4.320 0.003 0.000 0.207 234 K C 1.829 178.535 176.600 0.177 0.000 1.049 234 K CA 1.581 57.942 56.287 0.124 0.000 0.931 234 K CB -0.347 32.217 32.500 0.106 0.000 0.714 234 K HN 0.519 nan 8.250 nan 0.000 0.440 235 F N 1.923 121.911 119.950 0.064 0.000 2.102 235 F HA -0.193 4.336 4.527 0.003 0.000 0.298 235 F C 1.848 177.712 175.800 0.106 0.000 1.105 235 F CA 1.338 59.389 58.000 0.084 0.000 1.239 235 F CB -0.153 38.861 39.000 0.024 0.000 0.991 235 F HN -0.089 nan 8.300 nan 0.000 0.474 236 L N -0.708 120.636 121.223 0.200 0.000 2.046 236 L HA -0.243 4.098 4.340 0.003 0.000 0.208 236 L C 2.524 179.405 176.870 0.018 0.000 1.077 236 L CA 1.778 56.681 54.840 0.105 0.000 0.747 236 L CB -1.133 41.024 42.059 0.164 0.000 0.896 236 L HN 0.252 nan 8.230 nan 0.000 0.432 237 H N 0.695 119.746 119.070 -0.032 0.000 2.290 237 H HA -0.249 4.308 4.556 0.002 0.000 0.298 237 H C 2.348 177.596 175.328 -0.132 0.000 1.087 237 H CA 2.303 58.313 56.048 -0.062 0.000 1.291 237 H CB 0.043 29.780 29.762 -0.043 0.000 1.369 237 H HN 0.100 nan 8.280 nan 0.000 0.492 238 K N -0.808 119.449 120.400 -0.237 0.000 2.057 238 K HA -0.183 4.139 4.320 0.003 0.000 0.207 238 K C 1.188 177.457 176.600 -0.552 0.000 1.049 238 K CA 1.937 57.961 56.287 -0.439 0.000 0.931 238 K CB -0.124 32.079 32.500 -0.495 0.000 0.714 238 K HN 0.544 nan 8.250 nan 0.000 0.440 239 H N -0.506 118.334 119.070 -0.383 0.000 2.529 239 H HA 0.073 4.631 4.556 0.003 0.000 0.277 239 H C -0.473 174.710 175.328 -0.243 0.000 1.004 239 H CA 0.372 56.199 56.048 -0.369 0.000 1.167 239 H CB 0.591 29.987 29.762 -0.610 0.000 1.445 239 H HN 0.304 nan 8.280 nan 0.000 0.554 240 D N 0.527 120.841 120.400 -0.144 0.000 2.746 240 D HA -0.170 4.472 4.640 0.003 0.000 0.236 240 D C -0.864 175.415 176.300 -0.035 0.000 1.129 240 D CA 0.420 54.359 54.000 -0.101 0.000 0.691 240 D CB -1.245 39.497 40.800 -0.097 0.000 1.077 240 D HN 0.357 nan 8.370 nan 0.000 0.432 241 L N -0.409 120.808 121.223 -0.010 0.000 2.331 241 L HA 0.521 4.863 4.340 0.003 0.000 0.268 241 L C 1.480 178.389 176.870 0.066 0.000 1.015 241 L CA -0.976 53.891 54.840 0.045 0.000 0.807 241 L CB 1.043 43.157 42.059 0.092 0.000 1.293 241 L HN -0.255 nan 8.230 nan 0.000 0.451 242 D N 0.075 120.524 120.400 0.083 0.000 2.423 242 D HA 0.269 4.910 4.640 0.003 0.000 0.212 242 D C -0.470 175.899 176.300 0.116 0.000 1.060 242 D CA 0.523 54.572 54.000 0.082 0.000 0.872 242 D CB 1.390 42.223 40.800 0.056 0.000 1.012 242 D HN 0.062 nan 8.370 nan 0.000 0.503 243 L N 0.666 121.980 121.223 0.152 0.000 2.513 243 L HA 0.414 4.755 4.340 0.003 0.000 0.261 243 L C -1.843 175.169 176.870 0.236 0.000 0.945 243 L CA -0.567 54.384 54.840 0.185 0.000 0.848 243 L CB 2.318 44.472 42.059 0.159 0.000 1.334 243 L HN -0.236 nan 8.230 nan 0.000 0.407 244 I N 3.850 124.578 120.570 0.262 0.000 2.359 244 I HA 0.415 4.586 4.170 0.003 0.000 0.294 244 I C -0.576 175.674 176.117 0.222 0.000 0.987 244 I CA -0.436 61.036 61.300 0.285 0.000 1.225 244 I CB 1.523 39.690 38.000 0.278 0.000 1.366 244 I HN 0.652 nan 8.210 nan 0.000 0.466 245 C N 7.788 127.184 119.300 0.161 0.000 2.319 245 C HA 0.824 5.285 4.460 0.003 0.000 0.323 245 C C -0.089 174.925 174.990 0.041 0.000 1.277 245 C CA -0.409 58.665 59.018 0.093 0.000 1.517 245 C CB -0.039 27.724 27.740 0.040 0.000 2.206 245 C HN 0.971 nan 8.230 nan 0.000 0.486 246 R N 5.005 125.525 120.500 0.033 0.000 2.846 246 R HA 0.973 5.314 4.340 0.003 0.000 0.263 246 R C -0.424 175.830 176.300 -0.076 0.000 1.080 246 R CA -0.123 55.961 56.100 -0.027 0.000 0.961 246 R CB 0.852 31.163 30.300 0.017 0.000 1.231 246 R HN 0.663 nan 8.270 nan 0.000 0.465 247 A N -1.077 121.627 122.820 -0.192 0.000 3.251 247 A HA 0.535 4.856 4.320 0.003 0.000 0.194 247 A C 0.143 177.621 177.584 -0.176 0.000 1.365 247 A CA 0.779 52.699 52.037 -0.195 0.000 1.543 247 A CB -0.646 18.207 19.000 -0.246 0.000 1.626 247 A HN 1.075 nan 8.150 nan 0.000 0.563 248 H N -1.492 117.319 119.070 -0.432 0.000 4.580 248 H HA -0.146 4.411 4.556 0.002 0.000 0.103 248 H C -0.000 175.259 175.328 -0.115 0.000 0.617 248 H CA 2.074 57.899 56.048 -0.372 0.000 1.189 248 H CB -1.039 28.414 29.762 -0.515 0.000 0.548 248 H HN 0.571 nan 8.280 nan 0.000 0.662 249 Q N 0.654 120.359 119.800 -0.158 0.000 2.310 249 Q HA 0.528 4.870 4.340 0.003 0.000 0.270 249 Q C -0.608 175.052 176.000 -0.567 0.000 1.025 249 Q CA -0.269 55.336 55.803 -0.330 0.000 0.772 249 Q CB 3.260 31.809 28.738 -0.315 0.000 1.253 249 Q HN 0.202 nan 8.270 nan 0.000 0.450 250 V N 3.924 123.154 119.914 -1.139 0.000 2.694 250 V HA 0.154 4.276 4.120 0.003 0.000 0.306 250 V C -0.354 175.200 176.094 -0.899 0.000 1.054 250 V CA 0.404 61.582 62.300 -1.870 0.000 1.161 250 V CB 0.521 31.277 31.823 -1.778 0.000 0.916 250 V HN 0.560 nan 8.190 nan 0.000 0.490 251 V N 3.619 123.120 119.914 -0.687 0.000 2.925 251 V HA 0.610 4.732 4.120 0.003 0.000 0.311 251 V C 0.700 176.631 176.094 -0.271 0.000 1.104 251 V CA -0.647 61.428 62.300 -0.375 0.000 0.954 251 V CB 1.733 33.386 31.823 -0.284 0.000 1.022 251 V HN 0.824 nan 8.190 nan 0.000 0.427 252 E N 0.752 120.832 120.200 -0.199 0.000 2.110 252 E HA -0.149 4.202 4.350 0.003 0.000 0.193 252 E C 0.406 176.944 176.600 -0.103 0.000 0.988 252 E CA 1.794 58.122 56.400 -0.120 0.000 0.804 252 E CB 0.149 29.796 29.700 -0.088 0.000 0.745 252 E HN 0.844 nan 8.360 nan 0.000 0.458 253 D N -1.261 119.039 120.400 -0.166 0.000 2.368 253 D HA 0.124 4.766 4.640 0.003 0.000 0.218 253 D C 1.149 177.392 176.300 -0.094 0.000 1.112 253 D CA 0.616 54.521 54.000 -0.159 0.000 0.834 253 D CB 0.998 41.613 40.800 -0.307 0.000 0.953 253 D HN 0.288 nan 8.370 nan 0.000 0.505 254 G N 0.928 109.697 108.800 -0.052 0.000 2.320 254 G HA2 -0.311 3.651 3.960 0.003 0.000 0.242 254 G HA3 -0.311 3.651 3.960 0.003 0.000 0.242 254 G C 0.187 175.140 174.900 0.089 0.000 1.033 254 G CA 0.764 45.904 45.100 0.067 0.000 0.620 254 G HN 0.453 nan 8.290 nan 0.000 0.517 255 Y N -0.406 119.761 120.300 -0.222 0.000 2.588 255 Y HA 0.862 5.413 4.550 0.002 0.000 0.343 255 Y C -0.696 174.949 175.900 -0.423 0.000 1.065 255 Y CA -1.477 56.411 58.100 -0.353 0.000 1.038 255 Y CB 1.355 39.459 38.460 -0.593 0.000 1.297 255 Y HN 0.330 nan 8.280 nan 0.000 0.467 256 E N 2.187 122.106 120.200 -0.469 0.000 2.347 256 E HA 0.386 4.738 4.350 0.003 0.000 0.285 256 E C -2.079 174.357 176.600 -0.273 0.000 0.925 256 E CA -0.588 55.540 56.400 -0.452 0.000 0.779 256 E CB 1.578 31.116 29.700 -0.271 0.000 1.233 256 E HN 0.650 nan 8.360 nan 0.000 0.414 257 F N 3.030 122.965 119.950 -0.025 0.000 2.370 257 F HA 0.561 5.089 4.527 0.003 0.000 0.324 257 F C 0.017 175.911 175.800 0.157 0.000 1.116 257 F CA -0.400 57.650 58.000 0.083 0.000 1.123 257 F CB 0.918 39.952 39.000 0.057 0.000 1.238 257 F HN 0.388 nan 8.300 nan 0.000 0.536 258 F N 0.899 120.991 119.950 0.236 0.000 2.619 258 F HA 0.558 5.087 4.527 0.003 0.000 0.308 258 F C -0.329 175.531 175.800 0.099 0.000 1.097 258 F CA -0.922 57.141 58.000 0.104 0.000 0.953 258 F CB 1.586 40.618 39.000 0.053 0.000 1.287 258 F HN 0.653 nan 8.300 nan 0.000 0.446 259 A N 3.681 126.011 122.820 -0.816 0.000 2.578 259 A HA -0.195 4.126 4.320 0.003 0.000 0.298 259 A C 0.579 178.022 177.584 -0.233 0.000 1.472 259 A CA 1.260 52.922 52.037 -0.625 0.000 0.734 259 A CB -2.505 16.131 19.000 -0.607 0.000 1.091 259 A HN 1.173 nan 8.150 nan 0.000 0.426 260 K N -1.472 118.820 120.400 -0.181 0.000 3.148 260 K HA -0.253 4.068 4.320 0.003 0.000 0.267 260 K C 0.675 177.205 176.600 -0.117 0.000 0.996 260 K CA 1.157 57.367 56.287 -0.127 0.000 0.737 260 K CB -1.419 31.013 32.500 -0.112 0.000 1.308 260 K HN 1.162 nan 8.250 nan 0.000 0.470 261 R N -2.116 118.330 120.500 -0.090 0.000 3.872 261 R HA -0.278 4.063 4.340 0.003 0.000 0.341 261 R C 0.368 176.701 176.300 0.054 0.000 1.172 261 R CA 1.469 57.492 56.100 -0.129 0.000 0.901 261 R CB -1.650 28.359 30.300 -0.486 0.000 1.422 261 R HN 0.574 nan 8.270 nan 0.000 0.523 262 Q N 0.114 119.973 119.800 0.099 0.000 2.392 262 Q HA 0.243 4.585 4.340 0.003 0.000 0.203 262 Q C 0.441 176.587 176.000 0.243 0.000 0.917 262 Q CA 0.494 56.382 55.803 0.142 0.000 0.939 262 Q CB 0.598 29.395 28.738 0.098 0.000 1.063 262 Q HN 0.365 nan 8.270 nan 0.000 0.516 263 L N -0.136 121.284 121.223 0.328 0.000 2.422 263 L HA 0.630 4.972 4.340 0.003 0.000 0.264 263 L C -1.707 175.409 176.870 0.411 0.000 0.984 263 L CA -0.910 54.158 54.840 0.379 0.000 0.819 263 L CB 2.318 44.670 42.059 0.490 0.000 1.330 263 L HN -0.252 nan 8.230 nan 0.000 0.410 264 V N 3.226 123.326 119.914 0.310 0.000 2.656 264 V HA 0.579 4.700 4.120 0.003 0.000 0.307 264 V C -0.383 175.770 176.094 0.098 0.000 1.051 264 V CA -0.106 62.315 62.300 0.202 0.000 0.893 264 V CB 2.452 34.406 31.823 0.218 0.000 0.999 264 V HN 0.869 nan 8.190 nan 0.000 0.426 265 T N 8.060 122.621 114.554 0.013 0.000 2.767 265 T HA 0.584 4.935 4.350 0.003 0.000 0.288 265 T C -0.438 174.262 174.700 0.000 0.000 0.963 265 T CA -0.087 62.001 62.100 -0.019 0.000 1.019 265 T CB 0.504 69.323 68.868 -0.081 0.000 0.923 265 T HN 0.484 nan 8.240 nan 0.000 0.468 266 L N 3.812 125.048 121.223 0.020 0.000 2.341 266 L HA 0.677 5.019 4.340 0.003 0.000 0.278 266 L C -0.961 175.945 176.870 0.060 0.000 1.005 266 L CA -0.945 53.923 54.840 0.046 0.000 0.818 266 L CB 1.535 43.601 42.059 0.011 0.000 1.259 266 L HN 0.580 nan 8.230 nan 0.000 0.418 267 F N 1.042 120.926 119.950 -0.110 0.000 2.562 267 F HA 0.315 4.843 4.527 0.002 0.000 0.319 267 F C 0.524 176.256 175.800 -0.113 0.000 1.154 267 F CA -0.134 57.772 58.000 -0.158 0.000 0.931 267 F CB 2.146 41.015 39.000 -0.219 0.000 1.198 267 F HN 0.356 nan 8.300 nan 0.000 0.444 268 S N 3.282 118.764 115.700 -0.363 0.000 2.524 268 S HA 0.332 4.804 4.470 0.003 0.000 0.215 268 S C 0.419 174.945 174.600 -0.123 0.000 0.986 268 S CA 0.220 58.313 58.200 -0.178 0.000 0.911 268 S CB 0.347 63.443 63.200 -0.174 0.000 0.805 268 S HN 0.618 nan 8.310 nan 0.000 0.501 269 A N 4.135 126.828 122.820 -0.212 0.000 2.316 269 A HA 0.552 4.873 4.320 0.003 0.000 0.311 269 A C -2.551 175.180 177.584 0.244 0.000 1.339 269 A CA -1.729 50.325 52.037 0.027 0.000 0.960 269 A CB 0.120 19.136 19.000 0.026 0.000 1.152 269 A HN 0.110 nan 8.150 nan 0.000 0.547 270 P HA 0.075 nan 4.420 nan 0.000 0.274 270 P C -0.379 177.080 177.300 0.265 0.000 1.237 270 P CA -0.227 63.006 63.100 0.222 0.000 0.793 270 P CB 0.380 32.183 31.700 0.171 0.000 0.977 271 N N -1.501 117.349 118.700 0.250 0.000 2.725 271 N HA -0.248 4.493 4.740 0.003 0.000 0.251 271 N C -0.253 175.451 175.510 0.324 0.000 1.031 271 N CA 0.535 53.732 53.050 0.246 0.000 0.720 271 N CB -1.899 36.697 38.487 0.183 0.000 0.930 271 N HN 0.559 nan 8.380 nan 0.000 0.543 272 Y N 1.738 122.199 120.300 0.270 0.000 2.802 272 Y HA -0.048 4.503 4.550 0.002 0.000 0.333 272 Y C 1.674 177.768 175.900 0.323 0.000 1.244 272 Y CA 0.174 58.461 58.100 0.312 0.000 1.558 272 Y CB -0.224 38.396 38.460 0.266 0.000 1.233 272 Y HN 0.521 nan 8.280 nan 0.000 0.547 273 C N 3.299 122.641 119.300 0.070 0.000 3.995 273 C HA -0.185 4.277 4.460 0.003 0.000 0.295 273 C C 1.445 176.415 174.990 -0.033 0.000 1.484 273 C CA 0.352 59.325 59.018 -0.073 0.000 2.047 273 C CB -2.604 24.949 27.740 -0.312 0.000 1.292 273 C HN 2.419 nan 8.230 nan 0.000 0.735 274 G N -0.481 108.347 108.800 0.046 0.000 2.187 274 G HA2 -0.297 3.664 3.960 0.003 0.000 0.261 274 G HA3 -0.297 3.664 3.960 0.003 0.000 0.261 274 G C 0.514 175.394 174.900 -0.034 0.000 1.000 274 G CA 0.984 46.098 45.100 0.023 0.000 0.718 274 G HN 0.894 nan 8.290 nan 0.000 0.519 275 E N -1.811 118.353 120.200 -0.060 0.000 2.453 275 E HA 0.307 4.659 4.350 0.003 0.000 0.211 275 E C 0.246 176.593 176.600 -0.420 0.000 0.897 275 E CA -0.008 56.235 56.400 -0.261 0.000 1.063 275 E CB 0.503 29.969 29.700 -0.389 0.000 1.080 275 E HN 0.463 nan 8.360 nan 0.000 0.512 276 F N 0.818 120.758 119.950 -0.016 0.000 2.618 276 F HA 0.223 4.751 4.527 0.002 0.000 0.332 276 F C 0.302 176.129 175.800 0.045 0.000 1.061 276 F CA -1.024 56.989 58.000 0.022 0.000 0.974 276 F CB 1.097 40.136 39.000 0.065 0.000 1.310 276 F HN -0.184 nan 8.300 nan 0.000 0.491 277 D N -1.194 119.349 120.400 0.238 0.000 2.720 277 D HA 0.056 4.697 4.640 0.003 0.000 0.285 277 D C -0.489 175.893 176.300 0.137 0.000 1.359 277 D CA -0.446 53.645 54.000 0.152 0.000 0.818 277 D CB -0.841 40.012 40.800 0.089 0.000 1.108 277 D HN 0.458 nan 8.370 nan 0.000 0.474 278 N N 0.659 119.456 118.700 0.162 0.000 2.381 278 N HA 0.154 4.895 4.740 0.003 0.000 0.241 278 N C 0.005 175.576 175.510 0.103 0.000 1.279 278 N CA -0.320 52.782 53.050 0.086 0.000 0.896 278 N CB 1.108 39.602 38.487 0.012 0.000 1.118 278 N HN 0.102 nan 8.380 nan 0.000 0.438 279 A N 0.156 123.018 122.820 0.070 0.000 2.287 279 A HA 0.645 4.966 4.320 0.003 0.000 0.273 279 A C 0.510 178.165 177.584 0.117 0.000 1.091 279 A CA -0.153 51.940 52.037 0.093 0.000 0.817 279 A CB 0.163 19.208 19.000 0.075 0.000 1.069 279 A HN 0.840 nan 8.150 nan 0.000 0.492 280 G N -1.159 107.719 108.800 0.129 0.000 2.420 280 G HA2 0.707 4.669 3.960 0.003 0.000 0.331 280 G HA3 0.707 4.669 3.960 0.003 0.000 0.331 280 G C -0.459 174.497 174.900 0.093 0.000 1.168 280 G CA 0.168 45.343 45.100 0.126 0.000 0.936 280 G HN 1.437 nan 8.290 nan 0.000 0.479 281 A N 1.299 124.166 122.820 0.079 0.000 2.430 281 A HA 0.910 5.232 4.320 0.003 0.000 0.300 281 A C -0.595 176.975 177.584 -0.022 0.000 1.124 281 A CA -0.814 51.261 52.037 0.064 0.000 0.766 281 A CB 2.059 21.167 19.000 0.180 0.000 1.328 281 A HN 1.266 nan 8.150 nan 0.000 0.424 282 M N 1.266 120.815 119.600 -0.084 0.000 2.433 282 M HA 0.684 5.166 4.480 0.003 0.000 0.290 282 M C -1.739 174.415 176.300 -0.244 0.000 1.173 282 M CA -0.409 54.780 55.300 -0.184 0.000 0.905 282 M CB 1.846 34.296 32.600 -0.249 0.000 1.692 282 M HN 0.797 nan 8.290 nan 0.000 0.462 283 M N 3.341 122.755 119.600 -0.310 0.000 2.149 283 M HA 0.415 4.897 4.480 0.003 0.000 0.342 283 M C -1.201 174.821 176.300 -0.462 0.000 1.068 283 M CA -0.169 54.818 55.300 -0.522 0.000 0.991 283 M CB 1.644 33.944 32.600 -0.500 0.000 1.596 283 M HN 0.819 nan 8.290 nan 0.000 0.439 284 S N 3.620 119.024 115.700 -0.492 0.000 2.452 284 S HA 0.484 4.956 4.470 0.003 0.000 0.284 284 S C -0.770 173.631 174.600 -0.332 0.000 1.171 284 S CA -0.612 57.365 58.200 -0.371 0.000 1.064 284 S CB 0.609 63.621 63.200 -0.314 0.000 0.967 284 S HN 0.556 nan 8.310 nan 0.000 0.484 285 V N 5.541 125.296 119.914 -0.265 0.000 2.357 285 V HA 0.310 4.432 4.120 0.003 0.000 0.284 285 V C 0.052 176.051 176.094 -0.160 0.000 1.018 285 V CA -0.988 61.191 62.300 -0.202 0.000 0.841 285 V CB 1.416 33.135 31.823 -0.174 0.000 0.991 285 V HN 0.905 nan 8.190 nan 0.000 0.437 286 D N 3.047 123.368 120.400 -0.131 0.000 2.511 286 D HA 0.213 4.854 4.640 0.003 0.000 0.276 286 D C 0.815 177.069 176.300 -0.077 0.000 1.220 286 D CA -0.600 53.340 54.000 -0.100 0.000 1.077 286 D CB 0.938 41.686 40.800 -0.086 0.000 1.126 286 D HN 0.341 nan 8.370 nan 0.000 0.583 287 E N -1.559 118.605 120.200 -0.060 0.000 2.268 287 E HA -0.037 4.315 4.350 0.003 0.000 0.195 287 E C 1.358 177.934 176.600 -0.040 0.000 0.995 287 E CA 1.554 57.926 56.400 -0.047 0.000 0.836 287 E CB -0.301 29.377 29.700 -0.037 0.000 0.763 287 E HN 0.663 nan 8.360 nan 0.000 0.491 288 T N -1.844 112.686 114.554 -0.040 0.000 3.163 288 T HA 0.211 4.563 4.350 0.003 0.000 0.252 288 T C 0.808 175.486 174.700 -0.035 0.000 1.056 288 T CA -0.320 61.760 62.100 -0.033 0.000 0.947 288 T CB -0.346 68.505 68.868 -0.028 0.000 1.016 288 T HN 0.167 nan 8.240 nan 0.000 0.554 289 L N -0.797 120.399 121.223 -0.046 0.000 4.040 289 L HA -0.150 4.192 4.340 0.003 0.000 0.410 289 L C 0.387 177.225 176.870 -0.053 0.000 1.187 289 L CA 0.178 54.988 54.840 -0.050 0.000 0.956 289 L CB -1.839 40.200 42.059 -0.033 0.000 2.022 289 L HN 0.520 nan 8.230 nan 0.000 0.897 290 M N 0.704 120.267 119.600 -0.061 0.000 2.146 290 M HA 0.332 4.814 4.480 0.003 0.000 0.352 290 M C 0.150 176.385 176.300 -0.109 0.000 1.343 290 M CA 0.466 55.728 55.300 -0.064 0.000 1.115 290 M CB 0.723 33.291 32.600 -0.053 0.000 1.657 290 M HN 0.243 nan 8.290 nan 0.000 0.471 291 C N 4.123 123.352 119.300 -0.118 0.000 2.319 291 C HA 0.863 5.325 4.460 0.003 0.000 0.335 291 C C -0.016 174.782 174.990 -0.320 0.000 1.274 291 C CA -0.626 58.246 59.018 -0.244 0.000 1.806 291 C CB 0.010 27.618 27.740 -0.220 0.000 2.329 291 C HN 0.954 nan 8.230 nan 0.000 0.524 292 S N 1.580 116.979 115.700 -0.501 0.000 2.627 292 S HA 0.868 5.339 4.470 0.003 0.000 0.283 292 S C -1.264 172.853 174.600 -0.806 0.000 1.127 292 S CA -0.609 57.314 58.200 -0.461 0.000 0.863 292 S CB 1.082 64.159 63.200 -0.204 0.000 1.121 292 S HN 0.461 nan 8.310 nan 0.000 0.479 293 F N 0.486 120.256 119.950 -0.299 0.000 2.493 293 F HA 0.518 5.047 4.527 0.002 0.000 0.329 293 F C 0.088 175.700 175.800 -0.314 0.000 1.126 293 F CA -0.555 57.195 58.000 -0.416 0.000 0.937 293 F CB 2.156 40.675 39.000 -0.802 0.000 1.146 293 F HN 0.511 nan 8.300 nan 0.000 0.442 294 Q N 3.189 122.843 119.800 -0.244 0.000 2.340 294 Q HA 0.539 4.880 4.340 0.003 0.000 0.259 294 Q C -1.074 174.779 176.000 -0.244 0.000 0.964 294 Q CA -0.546 54.985 55.803 -0.453 0.000 0.900 294 Q CB 1.817 29.902 28.738 -1.087 0.000 1.228 294 Q HN 0.450 nan 8.270 nan 0.000 0.449 295 I N 2.735 123.310 120.570 0.008 0.000 2.353 295 I HA 0.189 4.361 4.170 0.003 0.000 0.293 295 I C -0.671 175.572 176.117 0.210 0.000 0.992 295 I CA -0.238 61.134 61.300 0.121 0.000 1.268 295 I CB 1.059 39.156 38.000 0.161 0.000 1.387 295 I HN 0.490 nan 8.210 nan 0.000 0.478 296 L N 7.228 128.543 121.223 0.153 0.000 2.259 296 L HA 0.343 4.684 4.340 0.003 0.000 0.288 296 L C 0.180 177.130 176.870 0.134 0.000 1.051 296 L CA -0.794 54.141 54.840 0.158 0.000 0.824 296 L CB 0.035 42.163 42.059 0.116 0.000 1.206 296 L HN 0.549 nan 8.230 nan 0.000 0.429 297 K N 4.282 124.759 120.400 0.128 0.000 2.319 297 K HA 0.229 4.551 4.320 0.003 0.000 0.265 297 K C -2.158 174.507 176.600 0.109 0.000 1.000 297 K CA -1.412 54.939 56.287 0.107 0.000 0.943 297 K CB -0.065 32.490 32.500 0.092 0.000 0.950 297 K HN 0.304 nan 8.250 nan 0.000 0.485 298 P HA -0.016 nan 4.420 nan 0.000 0.272 298 P C -0.871 176.487 177.300 0.095 0.000 1.240 298 P CA -0.386 62.777 63.100 0.105 0.000 0.791 298 P CB 0.452 32.208 31.700 0.093 0.000 0.978 299 A N 1.921 124.799 122.820 0.098 0.000 2.548 299 A HA 0.027 4.349 4.320 0.003 0.000 0.247 299 A C 0.795 178.418 177.584 0.064 0.000 1.067 299 A CA 0.187 52.275 52.037 0.084 0.000 0.757 299 A CB -0.552 18.494 19.000 0.078 0.000 0.996 299 A HN 0.492 nan 8.150 nan 0.000 0.504 300 E N 0.000 120.235 120.200 0.059 0.000 2.725 300 E HA 0.000 4.352 4.350 0.003 0.000 0.291 300 E CA 0.000 56.427 56.400 0.046 0.000 0.976 300 E CB 0.000 29.726 29.700 0.044 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440