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 2o7u_1_G DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFEDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 K N 1.501 121.906 120.400 0.009 0.000 3.173 4 K HA 0.257 4.577 4.320 0.000 0.000 0.255 4 K C -0.203 176.404 176.600 0.011 0.000 1.235 4 K CA 0.034 56.330 56.287 0.014 0.000 1.250 4 K CB 0.623 33.132 32.500 0.015 0.000 1.382 4 K HN 0.077 nan 8.250 nan 0.000 0.421 5 T N 0.506 115.066 114.554 0.011 0.000 2.809 5 T HA 0.226 4.576 4.350 0.000 0.000 0.284 5 T C -0.255 174.459 174.700 0.023 0.000 0.992 5 T CA -0.648 61.456 62.100 0.007 0.000 0.957 5 T CB 1.783 70.648 68.868 -0.004 0.000 0.942 5 T HN -0.112 nan 8.240 nan 0.000 0.439 6 V N 4.708 124.647 119.914 0.042 0.000 2.432 6 V HA 0.313 4.434 4.120 0.000 0.000 0.271 6 V C 0.591 176.740 176.094 0.092 0.000 1.046 6 V CA -0.596 61.753 62.300 0.080 0.000 0.945 6 V CB 0.589 32.508 31.823 0.160 0.000 0.992 6 V HN 0.703 nan 8.190 nan 0.000 0.471 7 R N 4.854 125.390 120.500 0.059 0.000 2.296 7 R HA 0.177 4.517 4.340 0.000 0.000 0.327 7 R C -0.356 175.991 176.300 0.079 0.000 1.137 7 R CA -0.291 55.846 56.100 0.062 0.000 1.020 7 R CB 0.625 30.934 30.300 0.014 0.000 1.110 7 R HN 0.706 nan 8.270 nan 0.000 0.499 8 W N 3.877 125.184 121.300 0.012 0.000 2.238 8 W HA 0.110 4.770 4.660 0.000 0.000 0.321 8 W C -0.296 176.238 176.519 0.025 0.000 1.293 8 W CA -0.756 56.612 57.345 0.038 0.000 1.204 8 W CB 1.281 30.790 29.460 0.081 0.000 1.167 8 W HN 0.413 nan 8.180 nan 0.000 0.553 9 c N 6.479 125.043 118.600 -0.060 0.000 2.246 9 c HA 0.689 5.259 4.570 0.000 0.000 0.329 9 c C 0.332 174.558 174.090 0.228 0.000 1.221 9 c CA -0.383 55.975 56.329 0.050 0.000 1.697 9 c CB -1.253 41.215 42.510 -0.070 0.000 2.312 9 c HN 0.553 nan 8.230 nan 0.000 0.509 10 A N 5.532 128.484 122.820 0.221 0.000 2.290 10 A HA 0.631 4.952 4.320 0.000 0.000 0.310 10 A C -0.340 177.307 177.584 0.106 0.000 1.202 10 A CA -0.323 51.831 52.037 0.196 0.000 0.837 10 A CB 0.679 19.772 19.000 0.156 0.000 1.139 10 A HN 0.843 nan 8.150 nan 0.000 0.509 11 V N 3.222 123.196 119.914 0.101 0.000 2.339 11 V HA 0.466 4.586 4.120 0.000 0.000 0.261 11 V C 0.730 176.823 176.094 -0.001 0.000 1.058 11 V CA 0.598 62.925 62.300 0.046 0.000 0.897 11 V CB -0.969 30.894 31.823 0.066 0.000 1.052 11 V HN 1.228 nan 8.190 nan 0.000 0.480 12 S N 3.259 118.939 115.700 -0.033 0.000 3.795 12 S HA -0.169 4.301 4.470 0.000 0.000 0.639 12 S C 1.349 175.892 174.600 -0.094 0.000 2.014 12 S CA 0.413 58.564 58.200 -0.081 0.000 2.183 12 S CB -0.262 62.862 63.200 -0.126 0.000 0.328 12 S HN 0.884 nan 8.310 nan 0.000 1.794 13 E N 0.425 120.512 120.200 -0.189 0.000 2.077 13 E HA -0.143 4.207 4.350 0.000 0.000 0.193 13 E C 1.782 178.275 176.600 -0.179 0.000 0.989 13 E CA 2.153 58.419 56.400 -0.223 0.000 0.800 13 E CB -0.398 29.107 29.700 -0.326 0.000 0.746 13 E HN 0.780 nan 8.360 nan 0.000 0.452 14 H N 0.578 119.633 119.070 -0.026 0.000 2.307 14 H HA 0.019 4.575 4.556 0.000 0.000 0.303 14 H C 2.218 177.553 175.328 0.013 0.000 1.073 14 H CA 1.160 57.203 56.048 -0.009 0.000 1.338 14 H CB 0.120 29.911 29.762 0.048 0.000 1.389 14 H HN 0.171 nan 8.280 nan 0.000 0.503 15 E N 0.790 121.080 120.200 0.150 0.000 2.077 15 E HA -0.184 4.166 4.350 0.000 0.000 0.193 15 E C 2.540 179.187 176.600 0.078 0.000 0.989 15 E CA 0.660 57.127 56.400 0.113 0.000 0.800 15 E CB -0.148 29.619 29.700 0.112 0.000 0.746 15 E HN 0.473 nan 8.360 nan 0.000 0.452 16 A N 1.218 124.063 122.820 0.042 0.000 1.927 16 A HA -0.249 4.071 4.320 0.000 0.000 0.220 16 A C 2.411 179.998 177.584 0.006 0.000 1.185 16 A CA 2.290 54.340 52.037 0.021 0.000 0.639 16 A CB -1.048 17.944 19.000 -0.014 0.000 0.820 16 A HN 0.229 nan 8.150 nan 0.000 0.451 17 T N -0.555 113.981 114.554 -0.029 0.000 2.674 17 T HA -0.137 4.214 4.350 0.000 0.000 0.265 17 T C 1.980 176.697 174.700 0.028 0.000 1.039 17 T CA 1.522 63.579 62.100 -0.073 0.000 1.150 17 T CB -0.201 68.490 68.868 -0.295 0.000 0.864 17 T HN 0.571 nan 8.240 nan 0.000 0.427 18 K N 0.224 120.688 120.400 0.106 0.000 2.103 18 K HA -0.135 4.185 4.320 0.000 0.000 0.207 18 K C 2.649 179.355 176.600 0.176 0.000 1.048 18 K CA 1.247 57.660 56.287 0.209 0.000 0.930 18 K CB -0.500 32.127 32.500 0.210 0.000 0.716 18 K HN 0.376 nan 8.250 nan 0.000 0.444 19 c N 1.079 119.753 118.600 0.123 0.000 2.425 19 c HA -0.087 4.483 4.570 0.000 0.000 0.277 19 c C 2.771 176.902 174.090 0.069 0.000 1.280 19 c CA 1.327 57.737 56.329 0.135 0.000 1.744 19 c CB -0.610 41.968 42.510 0.113 0.000 1.989 19 c HN 0.575 nan 8.230 nan 0.000 0.491 20 Q N 1.471 121.285 119.800 0.023 0.000 2.119 20 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 20 Q C 2.281 178.233 176.000 -0.080 0.000 0.972 20 Q CA 2.638 58.423 55.803 -0.031 0.000 0.847 20 Q CB -0.272 28.447 28.738 -0.031 0.000 0.903 20 Q HN 0.839 nan 8.270 nan 0.000 0.433 21 S N -0.803 114.853 115.700 -0.073 0.000 2.470 21 S HA -0.019 4.452 4.470 0.000 0.000 0.225 21 S C 1.643 175.939 174.600 -0.506 0.000 1.006 21 S CA 0.269 58.352 58.200 -0.194 0.000 0.934 21 S CB -0.476 62.698 63.200 -0.042 0.000 0.778 21 S HN 0.394 nan 8.310 nan 0.000 0.517 22 F N 3.555 123.126 119.950 -0.633 0.000 2.113 22 F HA 0.110 4.637 4.527 0.000 0.000 0.297 22 F C 2.451 178.040 175.800 -0.351 0.000 1.103 22 F CA 0.945 58.571 58.000 -0.624 0.000 1.248 22 F CB -0.855 38.027 39.000 -0.197 0.000 0.999 22 F HN 0.178 nan 8.300 nan 0.000 0.475 23 R N 0.405 120.755 120.500 -0.251 0.000 2.080 23 R HA -0.186 4.155 4.340 0.000 0.000 0.236 23 R C 1.993 178.154 176.300 -0.233 0.000 1.137 23 R CA 2.285 58.220 56.100 -0.275 0.000 0.943 23 R CB -0.575 29.619 30.300 -0.176 0.000 0.846 23 R HN 0.209 nan 8.270 nan 0.000 0.431 24 D N -0.420 119.835 120.400 -0.241 0.000 2.078 24 D HA -0.163 4.478 4.640 0.000 0.000 0.193 24 D C 1.974 178.092 176.300 -0.303 0.000 0.990 24 D CA 1.701 55.537 54.000 -0.273 0.000 0.827 24 D CB -0.687 39.911 40.800 -0.338 0.000 0.975 24 D HN 0.484 nan 8.370 nan 0.000 0.451 25 H N -0.464 118.395 119.070 -0.351 0.000 2.421 25 H HA -0.013 4.543 4.556 0.000 0.000 0.298 25 H C 2.077 177.359 175.328 -0.076 0.000 1.087 25 H CA 0.949 56.779 56.048 -0.364 0.000 1.330 25 H CB 0.114 29.324 29.762 -0.920 0.000 1.388 25 H HN 0.024 nan 8.280 nan 0.000 0.526 26 M N 0.299 119.920 119.600 0.036 0.000 2.175 26 M HA -0.118 4.362 4.480 0.000 0.000 0.264 26 M C 1.938 178.242 176.300 0.007 0.000 1.063 26 M CA 1.381 56.741 55.300 0.101 0.000 1.119 26 M CB -0.527 32.048 32.600 -0.041 0.000 1.377 26 M HN 0.193 nan 8.290 nan 0.000 0.415 27 K N 0.319 120.683 120.400 -0.061 0.000 2.097 27 K HA -0.109 4.211 4.320 0.000 0.000 0.206 27 K C 2.099 178.673 176.600 -0.043 0.000 1.049 27 K CA 1.812 58.061 56.287 -0.063 0.000 0.933 27 K CB -0.093 32.354 32.500 -0.089 0.000 0.717 27 K HN 0.405 nan 8.250 nan 0.000 0.442 28 S N -0.333 115.345 115.700 -0.037 0.000 2.461 28 S HA -0.039 4.431 4.470 0.000 0.000 0.228 28 S C 1.768 176.367 174.600 -0.002 0.000 1.005 28 S CA 0.739 58.927 58.200 -0.019 0.000 0.942 28 S CB 0.139 63.324 63.200 -0.025 0.000 0.776 28 S HN 0.030 nan 8.310 nan 0.000 0.514 29 V N -0.017 119.897 119.914 -0.001 0.000 3.455 29 V HA 0.432 4.552 4.120 0.000 0.000 0.250 29 V C 0.343 176.345 176.094 -0.153 0.000 1.230 29 V CA -0.130 62.099 62.300 -0.118 0.000 1.105 29 V CB -0.327 31.333 31.823 -0.271 0.000 0.850 29 V HN 0.295 nan 8.190 nan 0.000 0.461 30 I N 3.068 123.597 120.570 -0.069 0.000 2.365 30 I HA 0.380 4.550 4.170 0.000 0.000 0.291 30 I C -1.656 174.452 176.117 -0.016 0.000 1.004 30 I CA -2.243 59.042 61.300 -0.025 0.000 1.311 30 I CB 0.951 38.953 38.000 0.004 0.000 1.401 30 I HN 0.104 nan 8.210 nan 0.000 0.491 31 P HA 0.031 nan 4.420 nan 0.000 0.274 31 P C 0.772 178.069 177.300 -0.005 0.000 1.264 31 P CA -0.193 62.905 63.100 -0.003 0.000 0.795 31 P CB 0.489 32.192 31.700 0.005 0.000 1.064 32 S N 0.250 115.946 115.700 -0.005 0.000 2.353 32 S HA -0.202 4.269 4.470 0.000 0.000 0.222 32 S C 1.293 175.890 174.600 -0.005 0.000 1.035 32 S CA 2.118 60.314 58.200 -0.008 0.000 1.025 32 S CB -1.187 62.009 63.200 -0.006 0.000 0.902 32 S HN 0.664 nan 8.310 nan 0.000 0.440 33 D N 0.421 120.822 120.400 0.001 0.000 2.349 33 D HA 0.196 4.837 4.640 0.000 0.000 0.224 33 D C 1.021 177.325 176.300 0.007 0.000 1.029 33 D CA 0.503 54.505 54.000 0.004 0.000 0.879 33 D CB -0.892 39.913 40.800 0.008 0.000 0.906 33 D HN 0.416 nan 8.370 nan 0.000 0.528 34 G N 0.749 109.552 108.800 0.006 0.000 2.563 34 G HA2 0.421 4.381 3.960 0.000 0.000 0.283 34 G HA3 0.421 4.381 3.960 0.000 0.000 0.283 34 G C -2.305 172.599 174.900 0.006 0.000 1.309 34 G CA -1.205 43.901 45.100 0.011 0.000 1.022 34 G HN 0.049 nan 8.290 nan 0.000 0.501 35 P HA 0.208 nan 4.420 nan 0.000 0.271 35 P C -0.466 176.822 177.300 -0.021 0.000 1.220 35 P CA 0.063 63.167 63.100 0.006 0.000 0.768 35 P CB 1.554 33.266 31.700 0.019 0.000 0.848 36 S N 1.589 117.269 115.700 -0.032 0.000 2.689 36 S HA 0.629 5.099 4.470 0.000 0.000 0.306 36 S C -1.078 173.464 174.600 -0.096 0.000 1.104 36 S CA -0.784 57.374 58.200 -0.070 0.000 0.973 36 S CB 1.306 64.476 63.200 -0.051 0.000 1.121 36 S HN 0.328 nan 8.310 nan 0.000 0.523 37 V N 1.987 121.804 119.914 -0.162 0.000 2.623 37 V HA 0.854 4.974 4.120 0.000 0.000 0.304 37 V C -0.302 175.728 176.094 -0.106 0.000 1.054 37 V CA -0.222 61.982 62.300 -0.161 0.000 0.882 37 V CB 1.074 32.656 31.823 -0.402 0.000 1.002 37 V HN 1.106 nan 8.190 nan 0.000 0.424 38 A N 5.400 128.209 122.820 -0.017 0.000 2.288 38 A HA 0.880 5.200 4.320 0.000 0.000 0.328 38 A C -0.528 177.091 177.584 0.059 0.000 1.123 38 A CA -0.476 51.562 52.037 0.001 0.000 0.861 38 A CB 1.498 20.501 19.000 0.004 0.000 1.272 38 A HN 1.016 nan 8.150 nan 0.000 0.490 39 c N 0.398 119.027 118.600 0.049 0.000 2.408 39 c HA 0.668 5.238 4.570 0.000 0.000 0.321 39 c C -0.352 173.774 174.090 0.060 0.000 1.245 39 c CA -0.583 55.797 56.329 0.086 0.000 1.523 39 c CB 0.540 43.089 42.510 0.065 0.000 2.178 39 c HN 0.555 nan 8.230 nan 0.000 0.488 40 V N 3.421 123.381 119.914 0.076 0.000 2.444 40 V HA 0.431 4.551 4.120 0.000 0.000 0.294 40 V C -0.026 176.095 176.094 0.044 0.000 1.022 40 V CA -0.558 61.765 62.300 0.039 0.000 0.850 40 V CB 1.483 33.319 31.823 0.021 0.000 0.992 40 V HN 0.823 nan 8.190 nan 0.000 0.426 41 K N 4.746 125.159 120.400 0.021 0.000 2.201 41 K HA 0.563 4.883 4.320 0.000 0.000 0.278 41 K C -0.750 175.847 176.600 -0.005 0.000 1.027 41 K CA -0.636 55.659 56.287 0.013 0.000 0.909 41 K CB 0.787 33.285 32.500 -0.004 0.000 1.062 41 K HN 0.502 nan 8.250 nan 0.000 0.465 42 K N 1.684 122.080 120.400 -0.006 0.000 2.482 42 K HA 0.319 4.640 4.320 0.000 0.000 0.257 42 K C 0.212 176.791 176.600 -0.036 0.000 0.969 42 K CA -0.544 55.728 56.287 -0.025 0.000 0.842 42 K CB 1.765 34.247 32.500 -0.029 0.000 1.359 42 K HN 0.625 nan 8.250 nan 0.000 0.441 43 A N 0.677 123.466 122.820 -0.051 0.000 1.972 43 A HA -0.083 4.238 4.320 0.000 0.000 0.219 43 A C 0.788 178.332 177.584 -0.068 0.000 1.169 43 A CA 2.037 54.037 52.037 -0.062 0.000 0.635 43 A CB -0.204 18.758 19.000 -0.063 0.000 0.810 43 A HN 0.713 nan 8.150 nan 0.000 0.446 44 S N -3.543 112.118 115.700 -0.066 0.000 2.656 44 S HA 0.429 4.899 4.470 0.000 0.000 0.273 44 S C 0.512 175.090 174.600 -0.037 0.000 1.168 44 S CA -0.021 58.148 58.200 -0.051 0.000 0.817 44 S CB 0.058 63.190 63.200 -0.113 0.000 1.146 44 S HN 0.845 nan 8.310 nan 0.000 0.475 45 Y N 0.473 120.802 120.300 0.048 0.000 2.274 45 Y HA 0.097 4.647 4.550 0.000 0.000 0.290 45 Y C 1.857 177.773 175.900 0.027 0.000 1.145 45 Y CA 1.323 59.457 58.100 0.058 0.000 1.203 45 Y CB -0.488 38.031 38.460 0.098 0.000 0.984 45 Y HN 0.504 nan 8.280 nan 0.000 0.533 46 L N 1.227 121.780 121.223 -1.115 0.000 2.093 46 L HA -0.108 4.233 4.340 0.000 0.000 0.208 46 L C 1.629 178.304 176.870 -0.326 0.000 1.085 46 L CA 1.904 56.249 54.840 -0.825 0.000 0.755 46 L CB -0.843 40.697 42.059 -0.865 0.000 0.904 46 L HN 0.162 nan 8.230 nan 0.000 0.435 47 D N -1.159 119.092 120.400 -0.248 0.000 2.144 47 D HA -0.166 4.474 4.640 0.000 0.000 0.200 47 D C 2.329 178.573 176.300 -0.094 0.000 0.978 47 D CA 1.406 55.324 54.000 -0.137 0.000 0.833 47 D CB -0.341 40.396 40.800 -0.105 0.000 0.961 47 D HN 0.419 nan 8.370 nan 0.000 0.470 48 c N 0.323 118.877 118.600 -0.076 0.000 2.429 48 c HA -0.070 4.500 4.570 0.000 0.000 0.277 48 c C 2.791 176.852 174.090 -0.048 0.000 1.262 48 c CA -0.023 56.280 56.329 -0.043 0.000 1.733 48 c CB -0.903 41.607 42.510 -0.001 0.000 2.010 48 c HN 0.336 nan 8.230 nan 0.000 0.483 49 I N 0.470 121.018 120.570 -0.036 0.000 2.099 49 I HA -0.260 3.910 4.170 0.000 0.000 0.239 49 I C 2.821 178.910 176.117 -0.047 0.000 1.066 49 I CA 1.657 62.942 61.300 -0.025 0.000 1.324 49 I CB -0.577 37.425 38.000 0.003 0.000 1.037 49 I HN 0.309 nan 8.210 nan 0.000 0.401 50 R N 0.572 121.034 120.500 -0.064 0.000 2.117 50 R HA -0.198 4.142 4.340 0.000 0.000 0.243 50 R C 2.332 178.600 176.300 -0.053 0.000 1.143 50 R CA 1.576 57.640 56.100 -0.060 0.000 0.968 50 R CB -0.517 29.741 30.300 -0.070 0.000 0.863 50 R HN 0.451 nan 8.270 nan 0.000 0.444 51 A N 1.072 123.859 122.820 -0.055 0.000 1.872 51 A HA -0.102 4.219 4.320 0.000 0.000 0.214 51 A C 2.146 179.700 177.584 -0.050 0.000 1.187 51 A CA 0.978 52.985 52.037 -0.050 0.000 0.614 51 A CB -0.355 18.615 19.000 -0.049 0.000 0.826 51 A HN 0.154 nan 8.150 nan 0.000 0.442 52 I N -0.071 120.464 120.570 -0.059 0.000 2.286 52 I HA -0.284 3.886 4.170 0.000 0.000 0.248 52 I C 2.906 178.995 176.117 -0.047 0.000 1.115 52 I CA 1.050 62.312 61.300 -0.064 0.000 1.392 52 I CB -0.179 37.772 38.000 -0.082 0.000 1.065 52 I HN 0.356 nan 8.210 nan 0.000 0.418 53 A N 0.406 123.201 122.820 -0.041 0.000 1.933 53 A HA -0.078 4.242 4.320 0.000 0.000 0.218 53 A C 2.331 179.896 177.584 -0.031 0.000 1.175 53 A CA 1.680 53.697 52.037 -0.034 0.000 0.628 53 A CB -0.678 18.301 19.000 -0.035 0.000 0.814 53 A HN 0.418 nan 8.150 nan 0.000 0.444 54 A N -1.459 121.341 122.820 -0.034 0.000 2.238 54 A HA 0.266 4.586 4.320 0.000 0.000 0.208 54 A C 0.936 178.504 177.584 -0.027 0.000 1.177 54 A CA 0.857 52.876 52.037 -0.030 0.000 0.804 54 A CB -0.552 18.428 19.000 -0.032 0.000 0.823 54 A HN 0.755 nan 8.150 nan 0.000 0.482 55 N N -0.836 117.847 118.700 -0.029 0.000 2.818 55 N HA -0.170 4.570 4.740 0.000 0.000 0.250 55 N C 0.352 175.846 175.510 -0.025 0.000 1.108 55 N CA 1.484 54.518 53.050 -0.026 0.000 0.745 55 N CB -1.686 36.790 38.487 -0.019 0.000 1.104 55 N HN 0.708 nan 8.380 nan 0.000 0.557 56 E N -1.260 118.923 120.200 -0.030 0.000 2.340 56 E HA 0.368 4.718 4.350 0.000 0.000 0.194 56 E C 0.568 177.150 176.600 -0.030 0.000 0.996 56 E CA 0.821 57.205 56.400 -0.027 0.000 0.869 56 E CB 0.384 30.067 29.700 -0.028 0.000 0.835 56 E HN 0.485 nan 8.360 nan 0.000 0.493 57 A N 0.174 122.969 122.820 -0.042 0.000 2.564 57 A HA 0.403 4.723 4.320 0.000 0.000 0.288 57 A C -0.800 176.738 177.584 -0.077 0.000 1.164 57 A CA -0.690 51.313 52.037 -0.056 0.000 0.712 57 A CB 1.298 20.256 19.000 -0.071 0.000 1.303 57 A HN -0.087 nan 8.150 nan 0.000 0.418 58 D N -0.738 119.596 120.400 -0.111 0.000 2.482 58 D HA 0.422 5.062 4.640 0.000 0.000 0.251 58 D C 0.358 176.526 176.300 -0.220 0.000 1.073 58 D CA 1.343 55.271 54.000 -0.120 0.000 0.892 58 D CB 1.081 41.842 40.800 -0.066 0.000 1.202 58 D HN 0.819 nan 8.370 nan 0.000 0.496 59 A N 0.753 123.322 122.820 -0.419 0.000 2.520 59 A HA 0.628 4.948 4.320 0.000 0.000 0.298 59 A C -1.451 175.483 177.584 -1.083 0.000 1.051 59 A CA -0.556 51.035 52.037 -0.743 0.000 0.690 59 A CB 2.348 20.747 19.000 -1.002 0.000 1.281 59 A HN -0.061 nan 8.150 nan 0.000 0.402 60 V N 0.957 120.453 119.914 -0.696 0.000 3.087 60 V HA 0.747 4.867 4.120 0.000 0.000 0.306 60 V C -0.680 175.379 176.094 -0.057 0.000 1.187 60 V CA -0.309 61.745 62.300 -0.409 0.000 0.999 60 V CB 2.732 34.465 31.823 -0.150 0.000 1.049 60 V HN 1.067 nan 8.190 nan 0.000 0.431 61 T N 6.701 121.375 114.554 0.201 0.000 2.744 61 T HA 0.664 5.014 4.350 0.000 0.000 0.291 61 T C -0.480 174.357 174.700 0.229 0.000 0.957 61 T CA -0.188 62.092 62.100 0.301 0.000 1.002 61 T CB 0.600 69.737 68.868 0.448 0.000 0.919 61 T HN 0.481 nan 8.240 nan 0.000 0.468 62 L N 2.407 123.740 121.223 0.182 0.000 2.354 62 L HA 0.498 4.838 4.340 0.000 0.000 0.269 62 L C 0.461 177.273 176.870 -0.098 0.000 1.005 62 L CA -1.242 53.630 54.840 0.052 0.000 0.819 62 L CB 1.720 43.818 42.059 0.065 0.000 1.311 62 L HN 0.636 nan 8.230 nan 0.000 0.423 63 D N 1.398 121.535 120.400 -0.437 0.000 2.399 63 D HA 0.052 4.693 4.640 0.000 0.000 0.241 63 D C 0.863 177.145 176.300 -0.030 0.000 1.133 63 D CA 0.348 53.975 54.000 -0.622 0.000 0.890 63 D CB 1.968 42.455 40.800 -0.522 0.000 1.201 63 D HN 0.674 nan 8.370 nan 0.000 0.432 64 A N 3.958 126.894 122.820 0.192 0.000 1.917 64 A HA -0.159 4.161 4.320 0.000 0.000 0.219 64 A C 2.123 179.925 177.584 0.364 0.000 1.182 64 A CA 2.228 54.471 52.037 0.344 0.000 0.633 64 A CB -1.233 17.981 19.000 0.357 0.000 0.819 64 A HN 0.766 nan 8.150 nan 0.000 0.448 65 G N -0.238 108.758 108.800 0.327 0.000 2.505 65 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 65 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 65 G C 1.501 176.521 174.900 0.200 0.000 1.145 65 G CA 1.266 46.523 45.100 0.260 0.000 0.761 65 G HN 0.491 nan 8.290 nan 0.000 0.571 66 L N 0.100 121.380 121.223 0.094 0.000 2.270 66 L HA 0.050 4.391 4.340 0.000 0.000 0.210 66 L C 2.873 179.832 176.870 0.149 0.000 1.104 66 L CA -0.083 54.789 54.840 0.054 0.000 0.804 66 L CB -0.256 41.680 42.059 -0.205 0.000 0.937 66 L HN 0.060 nan 8.230 nan 0.000 0.450 67 V N -0.437 119.585 119.914 0.180 0.000 2.332 67 V HA -0.346 3.774 4.120 0.000 0.000 0.248 67 V C 2.306 178.544 176.094 0.240 0.000 1.055 67 V CA 1.994 64.417 62.300 0.205 0.000 1.038 67 V CB -0.705 31.270 31.823 0.253 0.000 0.651 67 V HN 0.421 nan 8.190 nan 0.000 0.450 68 Y N 1.536 121.938 120.300 0.169 0.000 2.128 68 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 68 Y C 2.402 178.388 175.900 0.144 0.000 1.154 68 Y CA 2.198 60.394 58.100 0.159 0.000 1.149 68 Y CB -0.418 38.084 38.460 0.070 0.000 0.976 68 Y HN 0.297 nan 8.280 nan 0.000 0.505 69 D N 0.134 120.615 120.400 0.135 0.000 2.123 69 D HA -0.197 4.443 4.640 0.000 0.000 0.196 69 D C 2.243 178.531 176.300 -0.020 0.000 0.992 69 D CA 1.583 55.603 54.000 0.033 0.000 0.833 69 D CB -0.605 40.289 40.800 0.158 0.000 0.954 69 D HN 0.504 nan 8.370 nan 0.000 0.455 70 A N -0.151 122.707 122.820 0.064 0.000 2.067 70 A HA -0.180 4.140 4.320 0.000 0.000 0.219 70 A C 2.088 179.697 177.584 0.041 0.000 1.158 70 A CA 1.038 53.111 52.037 0.059 0.000 0.661 70 A CB -0.925 18.134 19.000 0.098 0.000 0.801 70 A HN 0.480 nan 8.150 nan 0.000 0.452 71 Y N 0.066 120.310 120.300 -0.093 0.000 2.200 71 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 71 Y C 0.415 176.235 175.900 -0.134 0.000 1.137 71 Y CA -0.051 57.982 58.100 -0.111 0.000 1.163 71 Y CB -0.178 38.205 38.460 -0.130 0.000 0.988 71 Y HN 0.157 nan 8.280 nan 0.000 0.518 72 L N 1.770 122.606 121.223 -0.645 0.000 2.516 72 L HA 0.049 4.389 4.340 0.000 0.000 0.288 72 L C 0.778 177.403 176.870 -0.407 0.000 1.246 72 L CA 0.672 55.104 54.840 -0.681 0.000 0.844 72 L CB -0.304 41.489 42.059 -0.443 0.000 1.106 72 L HN 0.323 nan 8.230 nan 0.000 0.509 73 A N 4.167 126.780 122.820 -0.345 0.000 2.425 73 A HA 0.485 4.805 4.320 0.000 0.000 0.242 73 A C -1.492 176.008 177.584 -0.141 0.000 1.077 73 A CA -0.640 51.279 52.037 -0.197 0.000 0.781 73 A CB -0.435 18.472 19.000 -0.155 0.000 1.020 73 A HN 0.752 nan 8.150 nan 0.000 0.494 74 P HA 0.116 nan 4.420 nan 0.000 0.261 74 P C 0.202 177.460 177.300 -0.070 0.000 1.352 74 P CA 0.171 63.224 63.100 -0.079 0.000 0.891 74 P CB -0.005 31.660 31.700 -0.058 0.000 1.383 75 N N 0.989 119.640 118.700 -0.081 0.000 2.173 75 N HA -0.083 4.657 4.740 0.000 0.000 0.184 75 N C 0.020 175.507 175.510 -0.037 0.000 1.025 75 N CA 0.429 53.445 53.050 -0.056 0.000 0.852 75 N CB -0.683 37.772 38.487 -0.053 0.000 0.998 75 N HN 0.020 nan 8.380 nan 0.000 0.427 76 N N 0.310 118.981 118.700 -0.049 0.000 2.696 76 N HA -0.141 4.600 4.740 0.000 0.000 0.256 76 N C -1.464 174.087 175.510 0.068 0.000 1.031 76 N CA -0.050 53.013 53.050 0.022 0.000 0.730 76 N CB -0.955 37.542 38.487 0.017 0.000 0.894 76 N HN 0.235 nan 8.380 nan 0.000 0.544 77 L N -0.108 121.166 121.223 0.085 0.000 2.344 77 L HA 0.532 4.872 4.340 0.000 0.000 0.272 77 L C 0.490 177.409 176.870 0.083 0.000 1.035 77 L CA -0.708 54.171 54.840 0.064 0.000 0.807 77 L CB 1.120 43.201 42.059 0.037 0.000 1.237 77 L HN -0.002 nan 8.230 nan 0.000 0.442 78 K N 2.511 122.928 120.400 0.029 0.000 2.292 78 K HA 0.463 4.783 4.320 0.000 0.000 0.257 78 K C -2.529 174.046 176.600 -0.041 0.000 0.940 78 K CA -2.289 53.994 56.287 -0.007 0.000 0.811 78 K CB 1.932 34.422 32.500 -0.016 0.000 1.120 78 K HN 0.197 nan 8.250 nan 0.000 0.428 79 P HA 0.090 nan 4.420 nan 0.000 0.271 79 P C 0.157 177.353 177.300 -0.172 0.000 1.220 79 P CA -0.105 62.879 63.100 -0.194 0.000 0.768 79 P CB 1.084 32.488 31.700 -0.493 0.000 0.848 80 V N 3.009 122.867 119.914 -0.094 0.000 3.305 80 V HA 0.091 4.211 4.120 0.000 0.000 0.247 80 V C 0.378 176.488 176.094 0.026 0.000 1.426 80 V CA 0.494 62.775 62.300 -0.032 0.000 1.162 80 V CB 1.029 32.856 31.823 0.006 0.000 0.961 80 V HN 0.267 nan 8.190 nan 0.000 0.449 81 V N 0.818 120.785 119.914 0.089 0.000 2.623 81 V HA 0.830 4.951 4.120 0.000 0.000 0.304 81 V C -0.455 175.795 176.094 0.260 0.000 1.054 81 V CA -0.494 61.926 62.300 0.200 0.000 0.882 81 V CB 1.552 33.527 31.823 0.252 0.000 1.002 81 V HN 0.254 nan 8.190 nan 0.000 0.424 82 A N 3.610 126.633 122.820 0.338 0.000 2.305 82 A HA 0.729 5.049 4.320 0.000 0.000 0.322 82 A C -0.036 177.863 177.584 0.525 0.000 1.187 82 A CA -0.567 51.717 52.037 0.413 0.000 0.825 82 A CB 0.527 19.774 19.000 0.412 0.000 1.164 82 A HN 0.841 nan 8.150 nan 0.000 0.498 83 E N 0.665 121.141 120.200 0.461 0.000 2.398 83 E HA 0.355 4.705 4.350 0.000 0.000 0.263 83 E C -0.810 175.753 176.600 -0.062 0.000 1.046 83 E CA 0.437 56.934 56.400 0.161 0.000 0.908 83 E CB 0.585 30.279 29.700 -0.011 0.000 0.963 83 E HN 0.555 nan 8.360 nan 0.000 0.431 84 F N 0.636 120.334 119.950 -0.420 0.000 2.577 84 F HA 0.604 5.131 4.527 0.000 0.000 0.318 84 F C -1.230 174.179 175.800 -0.652 0.000 1.065 84 F CA -0.967 56.775 58.000 -0.431 0.000 0.929 84 F CB 0.727 39.643 39.000 -0.140 0.000 1.237 84 F HN 0.288 nan 8.300 nan 0.000 0.468 85 Y N 0.436 120.790 120.300 0.090 0.000 2.805 85 Y HA 0.747 5.297 4.550 0.000 0.000 0.321 85 Y C 1.259 177.156 175.900 -0.005 0.000 1.203 85 Y CA -0.436 57.656 58.100 -0.013 0.000 1.165 85 Y CB 0.983 39.383 38.460 -0.100 0.000 1.371 85 Y HN 1.005 nan 8.280 nan 0.000 0.564 86 G N 0.622 109.487 108.800 0.108 0.000 4.766 86 G HA2 -0.225 3.735 3.960 0.000 0.000 0.314 86 G HA3 -0.225 3.735 3.960 0.000 0.000 0.314 86 G C 0.043 174.652 174.900 -0.486 0.000 1.427 86 G CA 0.587 45.613 45.100 -0.123 0.000 1.024 86 G HN 1.478 nan 8.290 nan 0.000 0.754 87 S N -1.124 114.335 115.700 -0.402 0.000 2.615 87 S HA 0.695 5.165 4.470 0.000 0.000 0.269 87 S C 0.446 174.990 174.600 -0.093 0.000 1.161 87 S CA 0.348 58.257 58.200 -0.484 0.000 0.817 87 S CB 1.633 64.667 63.200 -0.277 0.000 1.131 87 S HN 0.637 nan 8.310 nan 0.000 0.467 88 K N 0.315 120.701 120.400 -0.023 0.000 2.155 88 K HA -0.011 4.309 4.320 0.000 0.000 0.203 88 K C 0.911 177.515 176.600 0.008 0.000 1.052 88 K CA 1.541 57.926 56.287 0.163 0.000 0.948 88 K CB -0.217 32.355 32.500 0.120 0.000 0.728 88 K HN 0.610 nan 8.250 nan 0.000 0.448 89 E N 0.663 120.840 120.200 -0.038 0.000 2.481 89 E HA -0.032 4.318 4.350 0.000 0.000 0.195 89 E C -0.007 176.553 176.600 -0.067 0.000 1.047 89 E CA 0.548 56.916 56.400 -0.052 0.000 0.867 89 E CB 0.223 29.895 29.700 -0.045 0.000 0.858 89 E HN 0.150 nan 8.360 nan 0.000 0.513 90 D N 0.440 120.794 120.400 -0.076 0.000 2.517 90 D HA 0.096 4.736 4.640 0.000 0.000 0.263 90 D C -2.724 173.527 176.300 -0.081 0.000 1.233 90 D CA -1.840 52.118 54.000 -0.071 0.000 0.849 90 D CB 0.969 41.740 40.800 -0.050 0.000 1.261 90 D HN -0.126 nan 8.370 nan 0.000 0.516 91 P HA 0.147 nan 4.420 nan 0.000 0.279 91 P C -0.451 176.798 177.300 -0.085 0.000 1.318 91 P CA -0.091 62.844 63.100 -0.275 0.000 0.819 91 P CB 0.582 31.828 31.700 -0.756 0.000 0.927 92 Q N 1.821 121.630 119.800 0.015 0.000 2.322 92 Q HA 0.212 4.552 4.340 0.000 0.000 0.256 92 Q C 0.475 176.501 176.000 0.043 0.000 0.960 92 Q CA -0.044 55.690 55.803 -0.115 0.000 0.934 92 Q CB 0.774 29.308 28.738 -0.340 0.000 1.200 92 Q HN 0.428 nan 8.270 nan 0.000 0.435 93 T N 0.420 115.054 114.554 0.133 0.000 3.264 93 T HA 0.364 4.714 4.350 0.000 0.000 0.257 93 T C -0.236 174.672 174.700 0.346 0.000 0.976 93 T CA -0.390 61.875 62.100 0.274 0.000 0.908 93 T CB -0.686 68.332 68.868 0.251 0.000 1.082 93 T HN 0.413 nan 8.240 nan 0.000 0.567 94 F N -0.675 119.375 119.950 0.166 0.000 2.668 94 F HA 0.790 5.317 4.527 0.000 0.000 0.309 94 F C -1.400 174.322 175.800 -0.130 0.000 1.117 94 F CA -2.169 55.795 58.000 -0.059 0.000 0.951 94 F CB 1.002 39.845 39.000 -0.262 0.000 1.323 94 F HN 0.095 nan 8.300 nan 0.000 0.451 95 Y N -0.955 119.161 120.300 -0.307 0.000 2.669 95 Y HA 0.783 5.333 4.550 0.000 0.000 0.335 95 Y C -2.120 173.359 175.900 -0.701 0.000 1.116 95 Y CA -2.698 54.999 58.100 -0.670 0.000 1.081 95 Y CB 0.816 38.859 38.460 -0.696 0.000 1.297 95 Y HN 0.605 nan 8.280 nan 0.000 0.484 96 Y N 0.892 120.819 120.300 -0.622 0.000 2.331 96 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 96 Y C 0.140 175.967 175.900 -0.121 0.000 0.992 96 Y CA -1.070 56.789 58.100 -0.402 0.000 1.121 96 Y CB 1.763 39.953 38.460 -0.449 0.000 1.184 96 Y HN 0.875 nan 8.280 nan 0.000 0.469 97 A N 3.878 126.774 122.820 0.126 0.000 2.347 97 A HA 0.614 4.934 4.320 0.000 0.000 0.287 97 A C -0.236 177.521 177.584 0.288 0.000 1.199 97 A CA -0.424 51.745 52.037 0.219 0.000 0.851 97 A CB -0.459 18.639 19.000 0.164 0.000 1.118 97 A HN 0.682 nan 8.150 nan 0.000 0.525 98 V N -0.558 119.532 119.914 0.293 0.000 3.046 98 V HA 0.951 5.072 4.120 0.000 0.000 0.316 98 V C 0.079 176.337 176.094 0.274 0.000 1.104 98 V CA -0.611 61.856 62.300 0.278 0.000 1.006 98 V CB 1.649 33.621 31.823 0.248 0.000 1.058 98 V HN 1.461 nan 8.190 nan 0.000 0.440 99 A N 2.069 125.021 122.820 0.219 0.000 2.285 99 A HA 0.793 5.113 4.320 0.000 0.000 0.310 99 A C -0.537 177.066 177.584 0.032 0.000 1.266 99 A CA -0.558 51.534 52.037 0.092 0.000 0.832 99 A CB 0.796 19.888 19.000 0.153 0.000 1.163 99 A HN 1.128 nan 8.150 nan 0.000 0.499 100 V N 3.132 123.046 119.914 -0.000 0.000 2.539 100 V HA 0.643 4.763 4.120 0.000 0.000 0.292 100 V C 0.310 176.440 176.094 0.060 0.000 1.045 100 V CA -0.262 62.079 62.300 0.069 0.000 0.945 100 V CB 1.188 33.089 31.823 0.129 0.000 0.993 100 V HN 1.040 nan 8.190 nan 0.000 0.464 101 V N 1.078 121.051 119.914 0.099 0.000 3.114 101 V HA 0.628 4.748 4.120 0.000 0.000 0.308 101 V C -0.616 175.508 176.094 0.050 0.000 1.168 101 V CA -1.286 61.046 62.300 0.053 0.000 1.015 101 V CB 2.033 33.797 31.823 -0.099 0.000 1.050 101 V HN 0.712 nan 8.190 nan 0.000 0.433 102 K N 1.471 121.838 120.400 -0.056 0.000 2.270 102 K HA 0.308 4.628 4.320 0.000 0.000 0.276 102 K C -0.050 176.442 176.600 -0.180 0.000 1.023 102 K CA -0.437 55.716 56.287 -0.222 0.000 0.955 102 K CB 1.067 33.409 32.500 -0.264 0.000 0.975 102 K HN 0.734 nan 8.250 nan 0.000 0.471 103 K N 1.979 122.268 120.400 -0.185 0.000 2.485 103 K HA -0.123 4.197 4.320 0.000 0.000 0.277 103 K C -0.629 175.896 176.600 -0.125 0.000 0.990 103 K CA 0.577 56.785 56.287 -0.130 0.000 0.994 103 K CB 0.233 32.670 32.500 -0.106 0.000 0.906 103 K HN 0.549 nan 8.250 nan 0.000 0.488 104 D N 1.541 121.872 120.400 -0.115 0.000 2.699 104 D HA -0.144 4.496 4.640 0.000 0.000 0.239 104 D C 0.271 176.519 176.300 -0.087 0.000 1.136 104 D CA 1.517 55.461 54.000 -0.093 0.000 0.668 104 D CB -1.318 39.442 40.800 -0.066 0.000 1.060 104 D HN 0.566 nan 8.370 nan 0.000 0.429 105 S N -2.113 113.509 115.700 -0.130 0.000 2.556 105 S HA 0.464 4.934 4.470 0.000 0.000 0.216 105 S C 1.712 176.295 174.600 -0.028 0.000 0.970 105 S CA 0.788 58.950 58.200 -0.064 0.000 0.912 105 S CB 1.259 64.443 63.200 -0.027 0.000 0.790 105 S HN 0.940 nan 8.310 nan 0.000 0.504 106 G N 2.332 111.066 108.800 -0.110 0.000 4.677 106 G HA2 -0.282 3.679 3.960 0.000 0.000 0.215 106 G HA3 -0.282 3.679 3.960 0.000 0.000 0.215 106 G C 0.070 174.935 174.900 -0.057 0.000 1.506 106 G CA -0.146 44.937 45.100 -0.028 0.000 1.016 106 G HN 0.997 nan 8.290 nan 0.000 0.653 107 F N 2.685 122.640 119.950 0.007 0.000 2.628 107 F HA 0.660 5.187 4.527 0.000 0.000 0.346 107 F C 0.508 176.326 175.800 0.030 0.000 1.188 107 F CA -0.210 57.802 58.000 0.020 0.000 1.376 107 F CB 0.307 39.323 39.000 0.027 0.000 1.104 107 F HN 0.472 nan 8.300 nan 0.000 0.616 108 Q N 2.106 122.030 119.800 0.207 0.000 2.486 108 Q HA 0.294 4.634 4.340 0.000 0.000 0.274 108 Q C 1.011 177.166 176.000 0.260 0.000 1.076 108 Q CA -0.957 54.927 55.803 0.135 0.000 0.872 108 Q CB 1.400 30.189 28.738 0.085 0.000 1.383 108 Q HN 0.956 nan 8.270 nan 0.000 0.478 109 M N 2.080 121.796 119.600 0.194 0.000 2.089 109 M HA -0.230 4.250 4.480 0.000 0.000 0.257 109 M C 1.111 177.541 176.300 0.216 0.000 1.071 109 M CA 2.179 57.613 55.300 0.223 0.000 1.096 109 M CB -0.465 32.230 32.600 0.159 0.000 1.330 109 M HN 0.693 nan 8.290 nan 0.000 0.403 110 N N -0.309 118.486 118.700 0.158 0.000 2.434 110 N HA -0.085 4.655 4.740 0.000 0.000 0.196 110 N C 0.264 175.857 175.510 0.139 0.000 1.183 110 N CA 0.510 53.641 53.050 0.135 0.000 0.849 110 N CB -0.422 38.118 38.487 0.088 0.000 0.992 110 N HN 0.662 nan 8.380 nan 0.000 0.460 111 Q N -0.038 119.865 119.800 0.171 0.000 2.135 111 Q HA 0.332 4.672 4.340 0.000 0.000 0.231 111 Q C 1.114 177.159 176.000 0.075 0.000 0.817 111 Q CA -0.213 55.664 55.803 0.124 0.000 1.073 111 Q CB 0.641 29.475 28.738 0.160 0.000 1.176 111 Q HN 0.258 nan 8.270 nan 0.000 0.478 112 L N 0.237 121.546 121.223 0.145 0.000 2.376 112 L HA -0.002 4.338 4.340 0.000 0.000 0.219 112 L C 1.167 177.859 176.870 -0.297 0.000 1.133 112 L CA 0.488 55.391 54.840 0.105 0.000 0.816 112 L CB -0.098 42.223 42.059 0.437 0.000 0.933 112 L HN 0.221 nan 8.230 nan 0.000 0.449 113 R N 0.554 120.692 120.500 -0.603 0.000 2.486 113 R HA 0.034 4.374 4.340 0.000 0.000 0.303 113 R C 1.063 176.991 176.300 -0.619 0.000 0.958 113 R CA 1.007 56.391 56.100 -1.194 0.000 1.077 113 R CB -0.010 29.863 30.300 -0.712 0.000 0.921 113 R HN 0.338 nan 8.270 nan 0.000 0.406 114 G N 2.974 111.431 108.800 -0.571 0.000 2.159 114 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 114 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 114 G C -0.330 174.480 174.900 -0.150 0.000 0.977 114 G CA 0.136 45.081 45.100 -0.258 0.000 0.652 114 G HN 0.501 nan 8.290 nan 0.000 0.531 115 K N 0.380 120.703 120.400 -0.129 0.000 2.090 115 K HA 0.529 4.849 4.320 0.000 0.000 0.249 115 K C 0.415 177.060 176.600 0.075 0.000 0.995 115 K CA -0.548 55.662 56.287 -0.128 0.000 0.914 115 K CB 0.975 33.223 32.500 -0.421 0.000 1.057 115 K HN 0.318 nan 8.250 nan 0.000 0.462 116 K N 1.082 121.467 120.400 -0.024 0.000 2.227 116 K HA 0.196 4.516 4.320 0.000 0.000 0.280 116 K C 0.019 176.535 176.600 -0.139 0.000 1.041 116 K CA -0.377 55.896 56.287 -0.023 0.000 0.905 116 K CB 0.978 33.462 32.500 -0.026 0.000 1.068 116 K HN 0.674 nan 8.250 nan 0.000 0.470 117 S N 1.001 116.533 115.700 -0.279 0.000 2.549 117 S HA 0.465 4.935 4.470 0.000 0.000 0.297 117 S C -0.277 174.180 174.600 -0.238 0.000 1.115 117 S CA -0.907 57.035 58.200 -0.430 0.000 1.059 117 S CB 0.964 63.564 63.200 -0.999 0.000 1.046 117 S HN 0.595 nan 8.310 nan 0.000 0.506 118 c N 3.843 122.270 118.600 -0.289 0.000 2.301 118 c HA 0.603 5.173 4.570 0.000 0.000 0.323 118 c C -0.002 174.018 174.090 -0.117 0.000 1.265 118 c CA -0.641 55.601 56.329 -0.146 0.000 1.503 118 c CB -0.778 41.626 42.510 -0.176 0.000 2.195 118 c HN 0.882 nan 8.230 nan 0.000 0.477 119 H N 1.165 120.335 119.070 0.166 0.000 2.573 119 H HA 0.268 4.824 4.556 0.000 0.000 0.351 119 H C 1.042 176.444 175.328 0.125 0.000 1.163 119 H CA -0.022 56.166 56.048 0.233 0.000 1.205 119 H CB 1.935 31.872 29.762 0.292 0.000 1.605 119 H HN 0.700 nan 8.280 nan 0.000 0.525 120 T N -0.066 114.601 114.554 0.188 0.000 2.821 120 T HA 0.121 4.471 4.350 0.000 0.000 0.267 120 T C 0.988 175.597 174.700 -0.151 0.000 1.046 120 T CA 0.679 62.740 62.100 -0.065 0.000 1.139 120 T CB 0.128 68.861 68.868 -0.224 0.000 0.871 120 T HN 0.796 nan 8.240 nan 0.000 0.454 121 G N 0.528 109.321 108.800 -0.012 0.000 2.405 121 G HA2 0.413 4.373 3.960 0.000 0.000 0.303 121 G HA3 0.413 4.373 3.960 0.000 0.000 0.303 121 G C -1.449 173.392 174.900 -0.098 0.000 1.644 121 G CA -0.809 44.260 45.100 -0.050 0.000 0.899 121 G HN 0.544 nan 8.290 nan 0.000 0.667 122 L N 2.051 123.112 121.223 -0.269 0.000 2.540 122 L HA 0.471 4.811 4.340 0.000 0.000 0.276 122 L C 1.535 178.129 176.870 -0.460 0.000 1.212 122 L CA 2.662 57.068 54.840 -0.722 0.000 0.893 122 L CB 0.710 42.340 42.059 -0.714 0.000 1.138 122 L HN 2.327 nan 8.230 nan 0.000 0.491 123 G N 3.261 111.748 108.800 -0.522 0.000 2.268 123 G HA2 -0.260 3.700 3.960 0.000 0.000 0.240 123 G HA3 -0.260 3.700 3.960 0.000 0.000 0.240 123 G C 0.686 175.627 174.900 0.070 0.000 1.010 123 G CA 0.252 45.297 45.100 -0.090 0.000 0.618 123 G HN 0.699 nan 8.290 nan 0.000 0.516 124 R N 0.887 121.418 120.500 0.052 0.000 2.707 124 R HA 0.579 4.919 4.340 0.000 0.000 0.270 124 R C 1.557 177.993 176.300 0.225 0.000 1.083 124 R CA 0.208 56.356 56.100 0.081 0.000 1.182 124 R CB 0.553 30.836 30.300 -0.028 0.000 1.084 124 R HN 0.201 nan 8.270 nan 0.000 0.528 125 S N 1.087 116.934 115.700 0.245 0.000 2.343 125 S HA -0.178 4.292 4.470 0.000 0.000 0.212 125 S C 1.902 176.652 174.600 0.251 0.000 1.033 125 S CA 1.457 59.822 58.200 0.275 0.000 1.004 125 S CB -0.306 63.022 63.200 0.212 0.000 0.977 125 S HN 0.762 nan 8.310 nan 0.000 0.427 126 A N 1.020 124.031 122.820 0.318 0.000 1.968 126 A HA 0.156 4.477 4.320 0.000 0.000 0.217 126 A C 2.215 179.994 177.584 0.326 0.000 1.169 126 A CA 1.607 53.846 52.037 0.337 0.000 0.638 126 A CB -1.160 18.147 19.000 0.513 0.000 0.812 126 A HN 0.540 nan 8.150 nan 0.000 0.446 127 G N -2.791 106.196 108.800 0.313 0.000 2.511 127 G HA2 -0.002 3.958 3.960 0.000 0.000 0.217 127 G HA3 -0.002 3.958 3.960 0.000 0.000 0.217 127 G C 1.188 176.371 174.900 0.471 0.000 1.133 127 G CA 0.946 46.261 45.100 0.358 0.000 0.792 127 G HN 0.629 nan 8.290 nan 0.000 0.539 128 W N -0.432 120.936 121.300 0.113 0.000 5.056 128 W HA 0.065 4.725 4.660 0.000 0.000 0.174 128 W C 1.412 177.929 176.519 -0.003 0.000 2.712 128 W CA 0.174 57.546 57.345 0.044 0.000 2.038 128 W CB -0.445 29.017 29.460 0.003 0.000 1.247 128 W HN 0.047 nan 8.180 nan 0.000 0.926 129 N N 1.731 120.562 118.700 0.219 0.000 2.091 129 N HA -0.202 4.538 4.740 0.000 0.000 0.193 129 N C 1.524 177.009 175.510 -0.040 0.000 1.021 129 N CA 2.414 55.508 53.050 0.073 0.000 0.862 129 N CB -0.638 37.951 38.487 0.170 0.000 1.018 129 N HN 0.134 nan 8.380 nan 0.000 0.429 130 I N 0.836 121.421 120.570 0.024 0.000 2.206 130 I HA -0.081 4.089 4.170 0.000 0.000 0.239 130 I C -0.646 175.418 176.117 -0.089 0.000 1.078 130 I CA 0.973 62.278 61.300 0.008 0.000 1.367 130 I CB -2.324 35.719 38.000 0.072 0.000 1.078 130 I HN 0.014 nan 8.210 nan 0.000 0.413 131 P HA -0.137 nan 4.420 nan 0.000 0.213 131 P C 2.026 179.110 177.300 -0.360 0.000 1.170 131 P CA 1.425 64.321 63.100 -0.341 0.000 0.902 131 P CB -0.065 31.073 31.700 -0.936 0.000 0.789 132 I N -0.483 119.784 120.570 -0.505 0.000 2.208 132 I HA -0.159 4.011 4.170 0.000 0.000 0.245 132 I C 2.486 178.413 176.117 -0.317 0.000 1.097 132 I CA 2.073 63.048 61.300 -0.541 0.000 1.363 132 I CB -2.353 35.040 38.000 -1.011 0.000 1.051 132 I HN 0.035 nan 8.210 nan 0.000 0.413 133 G N 1.257 109.900 108.800 -0.261 0.000 2.469 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 133 G C 1.642 176.479 174.900 -0.105 0.000 1.150 133 G CA 0.310 45.309 45.100 -0.167 0.000 0.763 133 G HN 0.244 nan 8.290 nan 0.000 0.561 134 L N -0.483 120.677 121.223 -0.105 0.000 2.313 134 L HA 0.149 4.489 4.340 0.000 0.000 0.214 134 L C 2.458 179.279 176.870 -0.083 0.000 1.119 134 L CA 0.847 55.648 54.840 -0.064 0.000 0.809 134 L CB -0.396 41.645 42.059 -0.031 0.000 0.933 134 L HN 0.169 nan 8.230 nan 0.000 0.449 135 L N -2.518 118.611 121.223 -0.156 0.000 2.408 135 L HA -0.028 4.312 4.340 0.000 0.000 0.215 135 L C 2.112 178.822 176.870 -0.266 0.000 1.081 135 L CA 0.661 55.341 54.840 -0.266 0.000 0.840 135 L CB -1.134 40.644 42.059 -0.468 0.000 1.002 135 L HN 0.124 nan 8.230 nan 0.000 0.468 136 Y N 0.007 120.127 120.300 -0.300 0.000 2.133 136 Y HA -0.407 4.143 4.550 0.000 0.000 0.279 136 Y C 2.476 178.261 175.900 -0.192 0.000 1.209 136 Y CA 2.214 60.164 58.100 -0.249 0.000 1.152 136 Y CB -0.293 38.053 38.460 -0.191 0.000 0.961 136 Y HN 0.205 nan 8.280 nan 0.000 0.512 137 c N 0.333 118.889 118.600 -0.074 0.000 2.618 137 c HA 0.074 4.644 4.570 0.000 0.000 0.264 137 c C 0.821 174.834 174.090 -0.128 0.000 1.334 137 c CA 0.748 57.027 56.329 -0.084 0.000 1.731 137 c CB -1.421 41.109 42.510 0.032 0.000 1.852 137 c HN 0.744 nan 8.230 nan 0.000 0.566 138 D N -0.446 119.860 120.400 -0.157 0.000 2.788 138 D HA 0.284 4.924 4.640 0.000 0.000 0.289 138 D C -0.052 176.137 176.300 -0.185 0.000 1.340 138 D CA -0.138 53.788 54.000 -0.122 0.000 0.831 138 D CB -0.220 40.552 40.800 -0.046 0.000 1.103 138 D HN 0.240 nan 8.370 nan 0.000 0.476 139 L N 0.579 121.614 121.223 -0.314 0.000 2.456 139 L HA 0.466 4.806 4.340 0.000 0.000 0.257 139 L C -1.856 174.915 176.870 -0.165 0.000 1.162 139 L CA -1.951 52.706 54.840 -0.305 0.000 0.808 139 L CB 0.654 42.453 42.059 -0.432 0.000 1.136 139 L HN 0.040 nan 8.230 nan 0.000 0.466 140 P HA 0.161 nan 4.420 nan 0.000 0.284 140 P C -1.236 176.013 177.300 -0.085 0.000 1.253 140 P CA -0.545 62.524 63.100 -0.052 0.000 0.800 140 P CB 0.739 32.440 31.700 0.001 0.000 0.961 141 E N 3.064 123.220 120.200 -0.073 0.000 2.354 141 E HA 0.245 4.596 4.350 0.000 0.000 0.269 141 E C -1.619 174.963 176.600 -0.030 0.000 1.036 141 E CA -1.479 54.881 56.400 -0.066 0.000 0.876 141 E CB -0.184 29.485 29.700 -0.053 0.000 1.009 141 E HN 0.449 nan 8.360 nan 0.000 0.416 142 P HA 0.169 nan 4.420 nan 0.000 0.281 142 P C -0.181 177.093 177.300 -0.043 0.000 1.252 142 P CA -0.282 62.805 63.100 -0.021 0.000 0.778 142 P CB 0.955 32.661 31.700 0.010 0.000 0.895 143 R N 1.130 121.579 120.500 -0.085 0.000 2.313 143 R HA 0.104 4.444 4.340 0.000 0.000 0.199 143 R C 0.707 177.008 176.300 0.002 0.000 0.958 143 R CA 0.353 56.365 56.100 -0.146 0.000 1.047 143 R CB 0.197 30.240 30.300 -0.429 0.000 0.955 143 R HN 0.435 nan 8.270 nan 0.000 0.481 144 K N 1.869 122.293 120.400 0.039 0.000 2.323 144 K HA 0.293 4.613 4.320 0.000 0.000 0.259 144 K C -2.357 174.291 176.600 0.079 0.000 0.947 144 K CA -2.063 54.270 56.287 0.077 0.000 0.819 144 K CB 1.643 34.193 32.500 0.083 0.000 1.109 144 K HN -0.184 nan 8.250 nan 0.000 0.429 145 P HA 0.032 nan 4.420 nan 0.000 0.276 145 P C 0.442 177.766 177.300 0.041 0.000 1.252 145 P CA -0.594 62.561 63.100 0.091 0.000 0.802 145 P CB 0.816 32.602 31.700 0.142 0.000 1.035 146 L N 1.553 122.803 121.223 0.045 0.000 2.017 146 L HA -0.186 4.154 4.340 0.000 0.000 0.208 146 L C 2.144 179.008 176.870 -0.010 0.000 1.073 146 L CA 2.064 56.950 54.840 0.076 0.000 0.745 146 L CB -1.208 40.957 42.059 0.176 0.000 0.894 146 L HN 0.325 nan 8.230 nan 0.000 0.432 147 E N -0.276 119.791 120.200 -0.221 0.000 2.097 147 E HA -0.289 4.061 4.350 0.000 0.000 0.196 147 E C 2.205 178.570 176.600 -0.390 0.000 1.000 147 E CA 1.732 57.836 56.400 -0.493 0.000 0.804 147 E CB -0.251 28.580 29.700 -1.448 0.000 0.740 147 E HN 0.447 nan 8.360 nan 0.000 0.454 148 K N 0.063 120.290 120.400 -0.289 0.000 2.057 148 K HA -0.097 4.223 4.320 0.000 0.000 0.207 148 K C 2.073 178.721 176.600 0.080 0.000 1.049 148 K CA 1.210 57.554 56.287 0.096 0.000 0.931 148 K CB -0.126 32.511 32.500 0.229 0.000 0.714 148 K HN 0.156 nan 8.250 nan 0.000 0.440 149 A N 0.483 123.319 122.820 0.027 0.000 1.898 149 A HA -0.092 4.228 4.320 0.000 0.000 0.216 149 A C 2.207 179.805 177.584 0.024 0.000 1.181 149 A CA 1.498 53.537 52.037 0.002 0.000 0.620 149 A CB -0.546 18.410 19.000 -0.074 0.000 0.819 149 A HN 0.166 nan 8.150 nan 0.000 0.442 150 V N -0.123 119.816 119.914 0.042 0.000 2.307 150 V HA -0.229 3.891 4.120 0.000 0.000 0.245 150 V C 3.072 179.343 176.094 0.295 0.000 1.045 150 V CA 1.906 64.280 62.300 0.123 0.000 1.024 150 V CB -1.271 30.643 31.823 0.153 0.000 0.651 150 V HN 0.601 nan 8.190 nan 0.000 0.449 151 A N 0.525 123.495 122.820 0.249 0.000 1.940 151 A HA -0.242 4.078 4.320 0.000 0.000 0.219 151 A C 1.971 179.698 177.584 0.238 0.000 1.176 151 A CA 2.222 54.423 52.037 0.273 0.000 0.631 151 A CB -0.668 18.477 19.000 0.241 0.000 0.814 151 A HN 0.610 nan 8.150 nan 0.000 0.446 152 N N -1.531 117.279 118.700 0.184 0.000 2.409 152 N HA -0.019 4.721 4.740 0.000 0.000 0.179 152 N C 1.221 176.799 175.510 0.112 0.000 1.032 152 N CA 0.954 54.083 53.050 0.132 0.000 0.898 152 N CB -0.476 38.071 38.487 0.100 0.000 0.971 152 N HN 0.591 nan 8.380 nan 0.000 0.441 153 F N 0.480 120.403 119.950 -0.045 0.000 2.118 153 F HA 0.152 4.679 4.527 0.000 0.000 0.293 153 F C 0.386 176.049 175.800 -0.229 0.000 1.102 153 F CA 0.508 58.389 58.000 -0.199 0.000 1.247 153 F CB -0.118 38.664 39.000 -0.364 0.000 1.017 153 F HN -0.251 nan 8.300 nan 0.000 0.475 154 F N 0.499 120.525 119.950 0.127 0.000 2.378 154 F HA 0.195 4.722 4.527 0.000 0.000 0.319 154 F C 1.338 177.133 175.800 -0.009 0.000 1.155 154 F CA -0.359 57.651 58.000 0.016 0.000 1.157 154 F CB 0.416 39.530 39.000 0.191 0.000 1.252 154 F HN -0.109 nan 8.300 nan 0.000 0.550 155 S N 0.603 116.411 115.700 0.180 0.000 3.266 155 S HA 0.558 5.028 4.470 0.000 0.000 0.209 155 S C 0.078 174.753 174.600 0.124 0.000 1.409 155 S CA -0.037 58.223 58.200 0.100 0.000 1.179 155 S CB -0.903 62.313 63.200 0.027 0.000 1.218 155 S HN 1.391 nan 8.310 nan 0.000 0.514 156 G N 0.833 109.742 108.800 0.182 0.000 2.712 156 G HA2 0.248 4.208 3.960 0.000 0.000 0.686 156 G HA3 0.248 4.208 3.960 0.000 0.000 0.686 156 G C -0.488 174.498 174.900 0.143 0.000 1.181 156 G CA -0.503 44.691 45.100 0.156 0.000 0.762 156 G HN 1.738 nan 8.290 nan 0.000 0.641 157 S N -1.211 114.577 115.700 0.146 0.000 2.727 157 S HA 0.745 5.216 4.470 0.000 0.000 0.278 157 S C -0.758 173.943 174.600 0.167 0.000 1.186 157 S CA -0.278 57.998 58.200 0.126 0.000 0.836 157 S CB 1.863 65.150 63.200 0.144 0.000 1.186 157 S HN 2.277 nan 8.310 nan 0.000 0.499 158 c N 1.734 120.459 118.600 0.209 0.000 2.321 158 c HA 0.836 5.406 4.570 0.000 0.000 0.323 158 c C 0.193 174.453 174.090 0.283 0.000 1.191 158 c CA 0.144 56.611 56.329 0.229 0.000 1.455 158 c CB -0.754 41.890 42.510 0.224 0.000 2.083 158 c HN 1.076 nan 8.230 nan 0.000 0.442 159 A N 8.035 130.964 122.820 0.183 0.000 2.786 159 A HA 0.615 4.935 4.320 0.000 0.000 0.346 159 A C -2.676 174.948 177.584 0.066 0.000 1.265 159 A CA -1.184 50.895 52.037 0.070 0.000 0.858 159 A CB -0.049 18.895 19.000 -0.094 0.000 1.118 159 A HN 0.713 nan 8.150 nan 0.000 0.482 160 P HA 0.199 nan 4.420 nan 0.000 0.264 160 P C 0.483 177.874 177.300 0.151 0.000 1.183 160 P CA 0.416 63.643 63.100 0.212 0.000 0.763 160 P CB 0.222 32.141 31.700 0.366 0.000 0.807 161 c N 0.966 119.656 118.600 0.151 0.000 5.461 161 c HA -0.108 4.462 4.570 0.000 0.000 0.227 161 c C 1.249 175.366 174.090 0.045 0.000 1.350 161 c CA 0.248 56.651 56.329 0.124 0.000 1.285 161 c CB -2.445 40.197 42.510 0.220 0.000 2.111 161 c HN 0.788 nan 8.230 nan 0.000 0.625 162 A N 0.644 123.467 122.820 0.005 0.000 2.346 162 A HA 0.475 4.796 4.320 0.000 0.000 0.252 162 A C 0.169 177.811 177.584 0.097 0.000 1.089 162 A CA 0.748 52.789 52.037 0.007 0.000 0.797 162 A CB 0.152 19.131 19.000 -0.035 0.000 1.047 162 A HN 0.477 nan 8.150 nan 0.000 0.494 163 D N 0.856 121.367 120.400 0.185 0.000 2.374 163 D HA 0.330 4.970 4.640 0.000 0.000 0.240 163 D C 1.399 177.776 176.300 0.129 0.000 1.229 163 D CA 0.760 54.844 54.000 0.140 0.000 0.895 163 D CB 0.707 41.577 40.800 0.117 0.000 1.046 163 D HN 0.475 nan 8.370 nan 0.000 0.498 164 G N 2.589 111.436 108.800 0.078 0.000 2.418 164 G HA2 -0.280 3.681 3.960 0.000 0.000 0.217 164 G HA3 -0.280 3.681 3.960 0.000 0.000 0.217 164 G C 1.403 176.311 174.900 0.012 0.000 1.158 164 G CA 1.367 46.507 45.100 0.066 0.000 0.771 164 G HN 0.587 nan 8.290 nan 0.000 0.545 165 T N -2.660 111.876 114.554 -0.030 0.000 3.113 165 T HA 0.048 4.398 4.350 0.000 0.000 0.263 165 T C 1.529 176.135 174.700 -0.156 0.000 1.143 165 T CA 1.522 63.581 62.100 -0.068 0.000 1.090 165 T CB 0.138 68.971 68.868 -0.059 0.000 0.922 165 T HN 0.111 nan 8.240 nan 0.000 0.521 166 D N 0.138 120.367 120.400 -0.285 0.000 2.514 166 D HA 0.234 4.874 4.640 0.000 0.000 0.249 166 D C -0.423 175.374 176.300 -0.838 0.000 1.036 166 D CA 0.210 53.810 54.000 -0.667 0.000 0.911 166 D CB 0.376 40.557 40.800 -1.032 0.000 1.145 166 D HN 0.509 nan 8.370 nan 0.000 0.495 167 F N -0.078 119.898 119.950 0.044 0.000 2.622 167 F HA 0.366 4.893 4.527 0.000 0.000 0.338 167 F C -1.938 173.901 175.800 0.066 0.000 1.334 167 F CA -1.841 56.196 58.000 0.061 0.000 1.179 167 F CB 1.640 40.685 39.000 0.075 0.000 1.471 167 F HN -0.209 nan 8.300 nan 0.000 0.576 168 P HA -0.203 nan 4.420 nan 0.000 0.219 168 P C 1.658 179.042 177.300 0.139 0.000 1.146 168 P CA 1.286 64.452 63.100 0.111 0.000 0.808 168 P CB 0.276 32.017 31.700 0.068 0.000 0.779 169 Q N -0.704 119.195 119.800 0.165 0.000 2.364 169 Q HA -0.031 4.309 4.340 0.000 0.000 0.207 169 Q C 1.659 177.771 176.000 0.187 0.000 0.970 169 Q CA 0.623 56.524 55.803 0.164 0.000 0.888 169 Q CB -0.525 28.313 28.738 0.167 0.000 0.951 169 Q HN 0.251 nan 8.270 nan 0.000 0.469 170 L N -0.852 120.497 121.223 0.209 0.000 2.610 170 L HA -0.027 4.313 4.340 0.000 0.000 0.232 170 L C 0.708 177.678 176.870 0.167 0.000 1.149 170 L CA -0.032 54.926 54.840 0.196 0.000 0.872 170 L CB 0.336 42.505 42.059 0.182 0.000 0.992 170 L HN 0.331 nan 8.230 nan 0.000 0.447 171 c N -1.561 117.132 118.600 0.155 0.000 2.976 171 c HA 0.109 4.680 4.570 0.000 0.000 0.274 171 c C 2.049 176.218 174.090 0.132 0.000 1.487 171 c CA -0.660 55.754 56.329 0.141 0.000 1.789 171 c CB -0.242 42.340 42.510 0.121 0.000 2.771 171 c HN 0.483 nan 8.230 nan 0.000 0.551 172 Q N 0.819 120.698 119.800 0.132 0.000 2.084 172 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 172 Q C 1.597 177.670 176.000 0.122 0.000 0.978 172 Q CA 1.509 57.380 55.803 0.114 0.000 0.844 172 Q CB 0.084 28.886 28.738 0.107 0.000 0.898 172 Q HN 0.485 nan 8.270 nan 0.000 0.426 173 L N -0.387 120.921 121.223 0.141 0.000 2.492 173 L HA 0.020 4.360 4.340 0.000 0.000 0.223 173 L C 0.808 177.847 176.870 0.281 0.000 1.132 173 L CA 0.482 55.427 54.840 0.176 0.000 0.850 173 L CB 0.015 42.142 42.059 0.113 0.000 0.966 173 L HN 0.477 nan 8.230 nan 0.000 0.454 174 c N -3.766 114.968 118.600 0.224 0.000 3.430 174 c HA 0.484 5.054 4.570 0.000 0.000 0.268 174 c C -2.660 171.508 174.090 0.130 0.000 1.101 174 c CA -2.226 54.222 56.329 0.199 0.000 1.286 174 c CB -0.272 42.402 42.510 0.272 0.000 1.795 174 c HN 0.019 nan 8.230 nan 0.000 0.569 175 P HA 0.269 nan 4.420 nan 0.000 0.261 175 P C 1.329 178.667 177.300 0.063 0.000 1.165 175 P CA 2.874 66.018 63.100 0.074 0.000 0.759 175 P CB 0.262 31.995 31.700 0.055 0.000 0.772 176 G N 2.489 111.326 108.800 0.062 0.000 2.225 176 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 176 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 176 G C 0.455 175.395 174.900 0.066 0.000 0.988 176 G CA -0.214 44.917 45.100 0.051 0.000 0.625 176 G HN 0.703 nan 8.290 nan 0.000 0.527 177 c N 1.002 119.657 118.600 0.093 0.000 3.200 177 c HA 0.049 4.619 4.570 0.000 0.000 0.263 177 c C 1.804 175.959 174.090 0.109 0.000 1.345 177 c CA 0.524 56.922 56.329 0.116 0.000 2.274 177 c CB -2.057 40.517 42.510 0.107 0.000 1.459 177 c HN 1.875 nan 8.230 nan 0.000 0.501 178 G N 0.307 109.165 108.800 0.096 0.000 2.380 178 G HA2 0.279 4.239 3.960 0.000 0.000 0.242 178 G HA3 0.279 4.239 3.960 0.000 0.000 0.242 178 G C 0.484 175.425 174.900 0.070 0.000 1.298 178 G CA 0.315 45.445 45.100 0.050 0.000 0.878 178 G HN 1.017 nan 8.290 nan 0.000 0.542 179 c N 3.519 122.123 118.600 0.006 0.000 2.339 179 c HA 0.698 5.269 4.570 0.000 0.000 0.361 179 c C 0.887 174.778 174.090 -0.332 0.000 1.378 179 c CA 0.011 56.367 56.329 0.045 0.000 1.763 179 c CB -2.769 39.811 42.510 0.117 0.000 2.632 179 c HN 0.997 nan 8.230 nan 0.000 0.576 180 S N -1.264 113.917 115.700 -0.866 0.000 2.643 180 S HA 0.258 4.728 4.470 0.000 0.000 0.266 180 S C 0.567 174.574 174.600 -0.988 0.000 1.130 180 S CA 0.400 57.957 58.200 -1.072 0.000 0.817 180 S CB 0.514 63.474 63.200 -0.400 0.000 1.107 180 S HN 0.501 nan 8.310 nan 0.000 0.471 181 T N -0.254 114.009 114.554 -0.484 0.000 3.098 181 T HA 0.040 4.390 4.350 0.000 0.000 0.266 181 T C 1.616 176.365 174.700 0.081 0.000 1.145 181 T CA 0.915 63.014 62.100 -0.002 0.000 1.092 181 T CB -0.647 68.376 68.868 0.260 0.000 0.908 181 T HN 0.415 nan 8.240 nan 0.000 0.526 182 L N 1.763 122.963 121.223 -0.038 0.000 2.079 182 L HA 0.126 4.466 4.340 0.000 0.000 0.210 182 L C 1.257 178.125 176.870 -0.003 0.000 1.081 182 L CA 0.944 55.773 54.840 -0.019 0.000 0.752 182 L CB -1.384 40.625 42.059 -0.082 0.000 0.896 182 L HN 0.401 nan 8.230 nan 0.000 0.433 183 N N 0.511 119.200 118.700 -0.019 0.000 2.405 183 N HA -0.039 4.701 4.740 0.000 0.000 0.260 183 N C 1.087 176.654 175.510 0.095 0.000 1.152 183 N CA 0.139 53.211 53.050 0.037 0.000 0.948 183 N CB 0.713 39.254 38.487 0.089 0.000 1.111 183 N HN 0.396 nan 8.380 nan 0.000 0.485 184 Q N 3.031 122.814 119.800 -0.029 0.000 2.437 184 Q HA -0.115 4.225 4.340 0.000 0.000 0.210 184 Q C -0.169 175.876 176.000 0.075 0.000 0.972 184 Q CA 1.305 57.081 55.803 -0.045 0.000 0.903 184 Q CB -0.106 28.505 28.738 -0.212 0.000 0.967 184 Q HN 0.599 nan 8.270 nan 0.000 0.486 185 Y N -0.284 120.121 120.300 0.174 0.000 2.555 185 Y HA 0.289 4.839 4.550 0.000 0.000 0.259 185 Y C -0.226 175.798 175.900 0.207 0.000 1.179 185 Y CA -2.067 56.130 58.100 0.162 0.000 1.230 185 Y CB -0.209 38.326 38.460 0.124 0.000 1.146 185 Y HN 0.155 nan 8.280 nan 0.000 0.526 186 F N 0.918 120.999 119.950 0.218 0.000 2.418 186 F HA 0.541 5.069 4.527 0.000 0.000 0.341 186 F C 1.026 176.915 175.800 0.149 0.000 1.120 186 F CA 0.729 58.827 58.000 0.163 0.000 1.232 186 F CB 0.443 39.521 39.000 0.130 0.000 1.175 186 F HN 0.294 nan 8.300 nan 0.000 0.569 187 G N 4.248 112.551 108.800 -0.827 0.000 2.741 187 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 187 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 187 G C -0.191 174.594 174.900 -0.192 0.000 1.364 187 G CA 0.094 44.828 45.100 -0.610 0.000 0.866 187 G HN 0.795 nan 8.290 nan 0.000 0.555 188 Y N 0.944 121.229 120.300 -0.025 0.000 2.114 188 Y HA -0.050 4.500 4.550 0.000 0.000 0.284 188 Y C 3.437 179.387 175.900 0.083 0.000 1.143 188 Y CA 2.796 60.915 58.100 0.032 0.000 1.135 188 Y CB -0.768 37.687 38.460 -0.009 0.000 0.980 188 Y HN 0.858 nan 8.280 nan 0.000 0.499 189 S N -0.390 115.464 115.700 0.256 0.000 2.402 189 S HA -0.083 4.387 4.470 0.000 0.000 0.229 189 S C 2.303 177.070 174.600 0.278 0.000 1.021 189 S CA 1.083 59.425 58.200 0.236 0.000 0.974 189 S CB -1.012 62.294 63.200 0.176 0.000 0.800 189 S HN 0.440 nan 8.310 nan 0.000 0.484 190 G N 1.206 110.155 108.800 0.248 0.000 2.404 190 G HA2 0.114 4.074 3.960 0.000 0.000 0.215 190 G HA3 0.114 4.074 3.960 0.000 0.000 0.215 190 G C 1.730 176.794 174.900 0.273 0.000 1.174 190 G CA 0.695 45.977 45.100 0.303 0.000 0.780 190 G HN 0.789 nan 8.290 nan 0.000 0.537 191 A N 0.215 123.149 122.820 0.190 0.000 1.972 191 A HA 0.077 4.397 4.320 0.000 0.000 0.219 191 A C 2.141 179.775 177.584 0.083 0.000 1.169 191 A CA 1.512 53.617 52.037 0.113 0.000 0.635 191 A CB -0.495 18.580 19.000 0.126 0.000 0.810 191 A HN 0.385 nan 8.150 nan 0.000 0.446 192 F N 0.550 120.514 119.950 0.024 0.000 2.146 192 F HA -0.067 4.460 4.527 0.000 0.000 0.298 192 F C 2.103 177.896 175.800 -0.013 0.000 1.096 192 F CA 2.011 60.001 58.000 -0.018 0.000 1.275 192 F CB -0.238 38.742 39.000 -0.033 0.000 1.008 192 F HN 0.183 nan 8.300 nan 0.000 0.480 193 K N -0.404 119.995 120.400 -0.002 0.000 2.097 193 K HA -0.237 4.083 4.320 0.000 0.000 0.206 193 K C 2.469 178.958 176.600 -0.186 0.000 1.049 193 K CA 1.465 57.734 56.287 -0.030 0.000 0.933 193 K CB -0.775 31.880 32.500 0.259 0.000 0.717 193 K HN 0.481 nan 8.250 nan 0.000 0.442 194 c N 0.695 119.028 118.600 -0.445 0.000 2.401 194 c HA -0.136 4.434 4.570 0.000 0.000 0.276 194 c C 2.468 176.273 174.090 -0.475 0.000 1.233 194 c CA 1.032 56.791 56.329 -0.950 0.000 1.753 194 c CB -0.911 41.056 42.510 -0.904 0.000 2.029 194 c HN 0.632 nan 8.230 nan 0.000 0.478 195 L N 1.562 122.569 121.223 -0.359 0.000 2.023 195 L HA -0.007 4.333 4.340 0.000 0.000 0.205 195 L C 2.597 179.321 176.870 -0.244 0.000 1.073 195 L CA 2.449 57.131 54.840 -0.262 0.000 0.745 195 L CB -1.145 40.795 42.059 -0.197 0.000 0.900 195 L HN 0.390 nan 8.230 nan 0.000 0.435 196 K N -0.528 119.621 120.400 -0.419 0.000 2.044 196 K HA -0.252 4.069 4.320 0.000 0.000 0.210 196 K C 1.568 178.098 176.600 -0.117 0.000 1.049 196 K CA 2.134 58.262 56.287 -0.264 0.000 0.927 196 K CB -0.355 31.885 32.500 -0.432 0.000 0.713 196 K HN 0.392 nan 8.250 nan 0.000 0.443 197 D N -0.700 119.637 120.400 -0.105 0.000 2.351 197 D HA -0.044 4.596 4.640 0.000 0.000 0.216 197 D C 1.048 177.328 176.300 -0.033 0.000 0.968 197 D CA 1.284 55.271 54.000 -0.022 0.000 0.899 197 D CB -0.001 40.839 40.800 0.067 0.000 0.907 197 D HN 0.625 nan 8.370 nan 0.000 0.514 198 G N 0.016 108.771 108.800 -0.075 0.000 2.143 198 G HA2 -0.325 3.635 3.960 0.000 0.000 0.249 198 G HA3 -0.325 3.635 3.960 0.000 0.000 0.249 198 G C 1.216 176.083 174.900 -0.055 0.000 0.981 198 G CA 0.721 45.785 45.100 -0.060 0.000 0.665 198 G HN 0.516 nan 8.290 nan 0.000 0.528 199 A N -0.488 122.280 122.820 -0.087 0.000 1.897 199 A HA 0.554 4.874 4.320 0.000 0.000 0.215 199 A C 1.728 179.256 177.584 -0.094 0.000 1.181 199 A CA 2.231 54.222 52.037 -0.077 0.000 0.620 199 A CB -0.146 18.780 19.000 -0.124 0.000 0.821 199 A HN 1.912 nan 8.150 nan 0.000 0.443 200 G N -2.012 106.701 108.800 -0.145 0.000 2.537 200 G HA2 0.464 4.424 3.960 0.000 0.000 0.308 200 G HA3 0.464 4.424 3.960 0.000 0.000 0.308 200 G C -0.530 174.315 174.900 -0.091 0.000 1.237 200 G CA -0.095 44.930 45.100 -0.125 0.000 0.968 200 G HN 0.043 nan 8.290 nan 0.000 0.481 201 D N -1.095 119.265 120.400 -0.067 0.000 2.305 201 D HA 0.043 4.683 4.640 0.000 0.000 0.206 201 D C 0.429 176.792 176.300 0.105 0.000 0.974 201 D CA 0.802 54.822 54.000 0.033 0.000 0.871 201 D CB 1.419 42.203 40.800 -0.028 0.000 0.947 201 D HN 0.134 nan 8.370 nan 0.000 0.516 202 V N 0.009 119.887 119.914 -0.060 0.000 2.932 202 V HA 0.644 4.765 4.120 0.000 0.000 0.307 202 V C -1.845 174.021 176.094 -0.381 0.000 1.147 202 V CA -0.773 61.423 62.300 -0.173 0.000 0.951 202 V CB 2.093 33.792 31.823 -0.207 0.000 1.031 202 V HN 0.029 nan 8.190 nan 0.000 0.426 203 A N 5.792 128.397 122.820 -0.358 0.000 2.319 203 A HA 0.836 5.156 4.320 0.000 0.000 0.310 203 A C -1.200 176.214 177.584 -0.282 0.000 1.152 203 A CA -0.366 51.510 52.037 -0.267 0.000 0.783 203 A CB 0.725 19.708 19.000 -0.028 0.000 1.184 203 A HN 0.747 nan 8.150 nan 0.000 0.474 204 F N 3.110 123.054 119.950 -0.010 0.000 2.368 204 F HA 0.458 4.985 4.527 0.000 0.000 0.362 204 F C 0.745 176.643 175.800 0.162 0.000 1.137 204 F CA -0.030 58.013 58.000 0.071 0.000 1.161 204 F CB 0.959 39.976 39.000 0.028 0.000 1.265 204 F HN 0.509 nan 8.300 nan 0.000 0.530 205 V N -0.477 119.644 119.914 0.346 0.000 3.084 205 V HA 0.561 4.682 4.120 0.000 0.000 0.311 205 V C -0.415 175.896 176.094 0.362 0.000 1.311 205 V CA -1.294 61.251 62.300 0.407 0.000 1.062 205 V CB 1.478 33.498 31.823 0.328 0.000 1.113 205 V HN 0.519 nan 8.190 nan 0.000 0.468 206 E N -0.207 120.137 120.200 0.240 0.000 2.374 206 E HA 0.188 4.538 4.350 0.000 0.000 0.260 206 E C 1.080 177.713 176.600 0.054 0.000 1.101 206 E CA 0.338 56.753 56.400 0.025 0.000 0.907 206 E CB 0.837 30.119 29.700 -0.696 0.000 1.014 206 E HN 0.982 nan 8.360 nan 0.000 0.427 207 H N 0.807 119.800 119.070 -0.129 0.000 2.456 207 H HA -0.053 4.503 4.556 0.000 0.000 0.296 207 H C 1.353 176.538 175.328 -0.240 0.000 1.079 207 H CA 1.068 56.970 56.048 -0.243 0.000 1.322 207 H CB 0.139 29.548 29.762 -0.588 0.000 1.388 207 H HN 0.381 nan 8.280 nan 0.000 0.538 208 S N 0.073 115.590 115.700 -0.304 0.000 2.528 208 S HA -0.041 4.429 4.470 0.000 0.000 0.219 208 S C 1.790 176.275 174.600 -0.191 0.000 0.985 208 S CA 0.496 58.489 58.200 -0.345 0.000 0.914 208 S CB -0.082 62.815 63.200 -0.506 0.000 0.776 208 S HN 0.403 nan 8.310 nan 0.000 0.526 209 T N 3.342 117.739 114.554 -0.261 0.000 2.635 209 T HA -0.072 4.278 4.350 0.000 0.000 0.267 209 T C 1.593 176.006 174.700 -0.479 0.000 1.040 209 T CA 1.638 63.555 62.100 -0.306 0.000 1.156 209 T CB -0.535 68.213 68.868 -0.201 0.000 0.863 209 T HN 0.453 nan 8.240 nan 0.000 0.430 210 I N 0.056 120.261 120.570 -0.608 0.000 2.208 210 I HA -0.187 3.983 4.170 0.000 0.000 0.245 210 I C 1.764 177.447 176.117 -0.723 0.000 1.097 210 I CA 1.586 62.286 61.300 -1.001 0.000 1.363 210 I CB -0.149 37.307 38.000 -0.908 0.000 1.051 210 I HN 0.169 nan 8.210 nan 0.000 0.413 211 F N 0.844 120.560 119.950 -0.391 0.000 2.293 211 F HA -0.145 4.382 4.527 0.000 0.000 0.300 211 F C 2.474 178.124 175.800 -0.250 0.000 1.086 211 F CA 0.874 58.708 58.000 -0.277 0.000 1.375 211 F CB -0.385 38.468 39.000 -0.246 0.000 1.045 211 F HN 0.082 nan 8.300 nan 0.000 0.516 212 E N -0.257 119.874 120.200 -0.115 0.000 2.285 212 E HA -0.043 4.307 4.350 0.000 0.000 0.194 212 E C 0.984 177.510 176.600 -0.124 0.000 0.997 212 E CA 0.630 56.957 56.400 -0.121 0.000 0.845 212 E CB -0.231 29.384 29.700 -0.141 0.000 0.782 212 E HN 0.475 nan 8.360 nan 0.000 0.491 213 N N -0.040 118.532 118.700 -0.213 0.000 2.200 213 N HA 0.064 4.804 4.740 0.000 0.000 0.224 213 N C -0.431 175.026 175.510 -0.088 0.000 1.179 213 N CA -0.000 52.968 53.050 -0.136 0.000 0.877 213 N CB 1.482 39.877 38.487 -0.154 0.000 1.072 213 N HN -0.024 nan 8.380 nan 0.000 0.519 214 L N 0.894 122.037 121.223 -0.133 0.000 2.673 214 L HA 0.302 4.642 4.340 0.000 0.000 0.255 214 L C 0.748 177.576 176.870 -0.070 0.000 1.015 214 L CA -0.043 54.743 54.840 -0.090 0.000 0.930 214 L CB 0.622 42.576 42.059 -0.175 0.000 1.185 214 L HN -0.099 nan 8.230 nan 0.000 0.457 215 A N 3.475 126.281 122.820 -0.023 0.000 1.940 215 A HA -0.046 4.274 4.320 0.000 0.000 0.219 215 A C 0.932 178.518 177.584 0.003 0.000 1.176 215 A CA 1.181 53.215 52.037 -0.006 0.000 0.631 215 A CB -0.191 18.810 19.000 0.001 0.000 0.814 215 A HN 0.715 nan 8.150 nan 0.000 0.446 216 N N -0.223 118.479 118.700 0.004 0.000 2.422 216 N HA 0.130 4.870 4.740 0.000 0.000 0.266 216 N C 0.502 176.017 175.510 0.009 0.000 1.007 216 N CA -0.207 52.851 53.050 0.013 0.000 0.941 216 N CB 1.335 39.834 38.487 0.021 0.000 1.115 216 N HN 0.378 nan 8.380 nan 0.000 0.492 217 K N 2.755 123.164 120.400 0.016 0.000 2.218 217 K HA -0.221 4.099 4.320 0.000 0.000 0.205 217 K C 1.657 178.270 176.600 0.021 0.000 1.046 217 K CA 1.288 57.584 56.287 0.016 0.000 0.933 217 K CB 0.054 32.575 32.500 0.034 0.000 0.728 217 K HN 0.625 nan 8.250 nan 0.000 0.454 218 A N 2.010 124.845 122.820 0.025 0.000 1.841 218 A HA -0.209 4.111 4.320 0.000 0.000 0.216 218 A C 1.610 179.222 177.584 0.047 0.000 1.199 218 A CA 2.083 54.138 52.037 0.029 0.000 0.621 218 A CB -0.688 18.327 19.000 0.026 0.000 0.835 218 A HN 0.454 nan 8.150 nan 0.000 0.445 219 D N -0.988 119.450 120.400 0.064 0.000 2.350 219 D HA -0.058 4.582 4.640 0.000 0.000 0.216 219 D C 1.916 178.337 176.300 0.202 0.000 0.968 219 D CA 0.590 54.662 54.000 0.120 0.000 0.894 219 D CB -0.253 40.627 40.800 0.132 0.000 0.909 219 D HN 0.443 nan 8.370 nan 0.000 0.520 220 R N 0.404 120.967 120.500 0.105 0.000 2.210 220 R HA -0.029 4.311 4.340 0.000 0.000 0.203 220 R C 0.825 177.195 176.300 0.117 0.000 1.010 220 R CA 0.388 56.535 56.100 0.079 0.000 1.008 220 R CB 0.304 30.540 30.300 -0.106 0.000 0.923 220 R HN -0.002 nan 8.270 nan 0.000 0.469 221 D N 0.615 121.061 120.400 0.076 0.000 2.378 221 D HA -0.092 4.548 4.640 0.000 0.000 0.227 221 D C 1.336 177.661 176.300 0.041 0.000 1.012 221 D CA 0.727 54.758 54.000 0.050 0.000 0.905 221 D CB 0.219 41.034 40.800 0.025 0.000 0.895 221 D HN 0.093 nan 8.370 nan 0.000 0.532 222 Q N -0.585 119.258 119.800 0.072 0.000 2.424 222 Q HA 0.027 4.368 4.340 0.000 0.000 0.204 222 Q C -0.123 175.726 176.000 -0.251 0.000 0.933 222 Q CA 0.403 56.143 55.803 -0.105 0.000 0.929 222 Q CB 0.259 28.884 28.738 -0.188 0.000 1.037 222 Q HN 0.384 nan 8.270 nan 0.000 0.511 223 Y N 0.336 120.626 120.300 -0.016 0.000 2.562 223 Y HA 0.398 4.948 4.550 0.000 0.000 0.343 223 Y C 0.497 176.382 175.900 -0.025 0.000 1.025 223 Y CA -1.284 56.809 58.100 -0.011 0.000 1.082 223 Y CB 1.369 39.850 38.460 0.036 0.000 1.264 223 Y HN -0.086 nan 8.280 nan 0.000 0.478 224 E N 0.916 121.192 120.200 0.127 0.000 2.450 224 E HA 0.758 5.108 4.350 0.000 0.000 0.272 224 E C -1.880 174.759 176.600 0.065 0.000 0.967 224 E CA -1.148 55.291 56.400 0.065 0.000 0.818 224 E CB 2.181 31.884 29.700 0.005 0.000 1.401 224 E HN 0.460 nan 8.360 nan 0.000 0.450 225 L N 0.680 121.938 121.223 0.057 0.000 2.334 225 L HA 0.390 4.730 4.340 0.000 0.000 0.273 225 L C -0.668 176.230 176.870 0.046 0.000 1.013 225 L CA -1.341 53.543 54.840 0.072 0.000 0.816 225 L CB 0.993 43.123 42.059 0.118 0.000 1.278 225 L HN 0.359 nan 8.230 nan 0.000 0.431 226 L N 2.008 123.266 121.223 0.058 0.000 2.313 226 L HA 0.235 4.575 4.340 0.000 0.000 0.282 226 L C -0.233 176.686 176.870 0.081 0.000 1.092 226 L CA 0.274 55.150 54.840 0.060 0.000 0.831 226 L CB 0.595 42.715 42.059 0.103 0.000 1.159 226 L HN 0.669 nan 8.230 nan 0.000 0.442 227 c N 3.821 122.453 118.600 0.053 0.000 2.398 227 c HA 0.242 4.812 4.570 0.000 0.000 0.364 227 c C 2.197 176.312 174.090 0.042 0.000 1.219 227 c CA -0.919 55.435 56.329 0.042 0.000 2.312 227 c CB 1.009 43.530 42.510 0.018 0.000 2.428 227 c HN 0.826 nan 8.230 nan 0.000 0.564 228 L N 1.628 122.863 121.223 0.018 0.000 2.187 228 L HA -0.139 4.201 4.340 0.000 0.000 0.213 228 L C 1.737 178.617 176.870 0.016 0.000 1.100 228 L CA 1.522 56.371 54.840 0.015 0.000 0.765 228 L CB -0.243 41.801 42.059 -0.025 0.000 0.904 228 L HN 0.818 nan 8.230 nan 0.000 0.437 229 D N -1.774 118.631 120.400 0.009 0.000 2.561 229 D HA -0.049 4.591 4.640 0.000 0.000 0.232 229 D C -0.111 176.199 176.300 0.017 0.000 1.198 229 D CA -0.221 53.785 54.000 0.009 0.000 0.826 229 D CB -0.264 40.534 40.800 -0.002 0.000 0.992 229 D HN 0.139 nan 8.370 nan 0.000 0.490 230 N N 0.650 119.369 118.700 0.031 0.000 2.725 230 N HA -0.155 4.586 4.740 0.000 0.000 0.249 230 N C -0.282 175.241 175.510 0.021 0.000 1.103 230 N CA 1.544 54.616 53.050 0.037 0.000 0.707 230 N CB -1.920 36.592 38.487 0.040 0.000 1.043 230 N HN 0.684 nan 8.380 nan 0.000 0.553 231 T N -3.117 111.444 114.554 0.013 0.000 2.940 231 T HA 0.743 5.093 4.350 0.000 0.000 0.288 231 T C 0.226 174.922 174.700 -0.006 0.000 1.045 231 T CA -0.941 61.159 62.100 -0.001 0.000 1.018 231 T CB 2.540 71.407 68.868 -0.003 0.000 1.151 231 T HN 0.124 nan 8.240 nan 0.000 0.529 232 R N 0.309 120.797 120.500 -0.020 0.000 2.711 232 R HA 0.714 5.054 4.340 0.000 0.000 0.284 232 R C -0.623 175.671 176.300 -0.011 0.000 0.968 232 R CA -0.970 55.116 56.100 -0.024 0.000 0.924 232 R CB 1.939 32.204 30.300 -0.059 0.000 1.162 232 R HN 0.580 nan 8.270 nan 0.000 0.465 233 K N 1.707 122.110 120.400 0.004 0.000 2.477 233 K HA 0.413 4.733 4.320 0.000 0.000 0.255 233 K C -2.709 173.906 176.600 0.025 0.000 0.952 233 K CA -2.171 54.121 56.287 0.010 0.000 0.826 233 K CB 2.431 34.938 32.500 0.011 0.000 1.331 233 K HN 0.254 nan 8.250 nan 0.000 0.437 234 P HA -0.117 nan 4.420 nan 0.000 0.267 234 P C 0.888 178.229 177.300 0.069 0.000 1.201 234 P CA -0.181 62.941 63.100 0.037 0.000 0.775 234 P CB 0.465 32.181 31.700 0.026 0.000 0.854 235 V N -0.481 119.477 119.914 0.074 0.000 2.759 235 V HA -0.192 3.928 4.120 0.000 0.000 0.256 235 V C 1.031 177.294 176.094 0.282 0.000 1.080 235 V CA 2.139 64.504 62.300 0.109 0.000 1.101 235 V CB -1.492 30.302 31.823 -0.047 0.000 0.698 235 V HN 0.481 nan 8.190 nan 0.000 0.477 236 D N 0.084 120.636 120.400 0.252 0.000 2.340 236 D HA -0.021 4.619 4.640 0.000 0.000 0.220 236 D C 1.342 177.624 176.300 -0.030 0.000 1.039 236 D CA 0.432 54.633 54.000 0.336 0.000 0.866 236 D CB -0.418 40.574 40.800 0.320 0.000 0.913 236 D HN 0.617 nan 8.370 nan 0.000 0.523 237 E N -0.138 120.039 120.200 -0.039 0.000 2.349 237 E HA 0.044 4.395 4.350 0.000 0.000 0.201 237 E C 0.225 176.723 176.600 -0.170 0.000 1.087 237 E CA -0.390 55.909 56.400 -0.168 0.000 1.128 237 E CB -0.170 29.488 29.700 -0.070 0.000 1.188 237 E HN 0.534 nan 8.360 nan 0.000 0.445 238 Y N -0.460 119.861 120.300 0.035 0.000 2.403 238 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 238 Y C 1.650 177.502 175.900 -0.081 0.000 1.143 238 Y CA 0.573 58.689 58.100 0.027 0.000 1.257 238 Y CB -0.326 38.188 38.460 0.090 0.000 0.984 238 Y HN -0.117 nan 8.280 nan 0.000 0.550 239 K N 0.188 120.307 120.400 -0.467 0.000 2.148 239 K HA -0.105 4.215 4.320 0.000 0.000 0.204 239 K C 0.308 176.885 176.600 -0.039 0.000 1.050 239 K CA 1.426 57.488 56.287 -0.374 0.000 0.942 239 K CB -0.064 32.196 32.500 -0.399 0.000 0.724 239 K HN 0.374 nan 8.250 nan 0.000 0.446 240 D N -0.857 119.512 120.400 -0.051 0.000 2.491 240 D HA 0.058 4.698 4.640 0.000 0.000 0.228 240 D C -0.604 175.697 176.300 0.000 0.000 1.183 240 D CA 0.178 54.172 54.000 -0.012 0.000 0.827 240 D CB 0.379 41.156 40.800 -0.039 0.000 0.989 240 D HN 0.028 nan 8.370 nan 0.000 0.494 241 c N 2.591 121.231 118.600 0.066 0.000 2.890 241 c HA 0.123 4.693 4.570 0.000 0.000 0.264 241 c C -0.964 173.230 174.090 0.172 0.000 0.934 241 c CA -0.502 55.864 56.329 0.061 0.000 1.016 241 c CB -1.007 41.540 42.510 0.062 0.000 1.704 241 c HN 0.498 nan 8.230 nan 0.000 0.671 242 H N 0.568 119.691 119.070 0.088 0.000 2.949 242 H HA 0.618 5.174 4.556 0.000 0.000 0.356 242 H C -0.410 174.998 175.328 0.133 0.000 1.212 242 H CA -0.795 55.339 56.048 0.144 0.000 1.136 242 H CB 0.894 30.780 29.762 0.207 0.000 1.869 242 H HN 0.153 nan 8.280 nan 0.000 0.556 243 L N 0.342 121.700 121.223 0.226 0.000 2.249 243 L HA 0.424 4.764 4.340 0.000 0.000 0.207 243 L C 0.911 177.859 176.870 0.129 0.000 1.090 243 L CA 1.649 56.569 54.840 0.132 0.000 0.802 243 L CB -0.154 42.005 42.059 0.167 0.000 0.947 243 L HN 0.925 nan 8.230 nan 0.000 0.453 244 A N -1.715 121.267 122.820 0.270 0.000 2.549 244 A HA 0.493 4.813 4.320 0.000 0.000 0.291 244 A C -1.373 176.315 177.584 0.173 0.000 1.034 244 A CA -0.707 51.459 52.037 0.216 0.000 0.655 244 A CB 0.581 19.618 19.000 0.061 0.000 1.299 244 A HN -0.003 nan 8.150 nan 0.000 0.427 245 Q N 0.414 120.207 119.800 -0.011 0.000 2.274 245 Q HA 0.530 4.870 4.340 0.000 0.000 0.256 245 Q C -0.268 175.489 176.000 -0.405 0.000 0.927 245 Q CA -0.613 55.007 55.803 -0.304 0.000 0.939 245 Q CB 1.871 30.379 28.738 -0.383 0.000 1.201 245 Q HN 1.085 nan 8.270 nan 0.000 0.426 246 V N 0.132 119.690 119.914 -0.593 0.000 2.769 246 V HA 0.669 4.789 4.120 0.000 0.000 0.312 246 V C -2.771 172.968 176.094 -0.592 0.000 1.061 246 V CA -3.141 58.719 62.300 -0.733 0.000 0.931 246 V CB 1.625 32.968 31.823 -0.799 0.000 1.010 246 V HN 0.555 nan 8.190 nan 0.000 0.433 247 P HA 0.238 nan 4.420 nan 0.000 0.271 247 P C 0.033 177.471 177.300 0.230 0.000 1.216 247 P CA 0.156 63.194 63.100 -0.103 0.000 0.776 247 P CB 0.487 32.078 31.700 -0.182 0.000 0.881 248 S N 1.968 117.938 115.700 0.450 0.000 2.579 248 S HA 0.091 4.561 4.470 0.000 0.000 0.275 248 S C 0.146 175.209 174.600 0.772 0.000 1.345 248 S CA -0.416 58.255 58.200 0.786 0.000 1.031 248 S CB -0.284 63.348 63.200 0.720 0.000 0.892 248 S HN 0.420 nan 8.310 nan 0.000 0.529 249 H N 0.834 120.257 119.070 0.589 0.000 2.972 249 H HA 0.191 4.748 4.556 0.000 0.000 0.343 249 H C 0.100 175.690 175.328 0.436 0.000 1.054 249 H CA 0.133 56.463 56.048 0.470 0.000 1.412 249 H CB 0.419 30.438 29.762 0.428 0.000 1.385 249 H HN 0.609 nan 8.280 nan 0.000 0.600 250 T N 2.365 117.198 114.554 0.464 0.000 2.900 250 T HA 0.224 4.574 4.350 0.000 0.000 0.295 250 T C -0.178 174.685 174.700 0.272 0.000 1.044 250 T CA -0.888 61.414 62.100 0.336 0.000 0.995 250 T CB 1.903 70.873 68.868 0.170 0.000 1.072 250 T HN 0.232 nan 8.240 nan 0.000 0.473 251 V N 3.184 123.249 119.914 0.251 0.000 2.508 251 V HA 0.384 4.504 4.120 0.000 0.000 0.281 251 V C 0.575 176.699 176.094 0.050 0.000 1.041 251 V CA -0.483 61.923 62.300 0.177 0.000 1.016 251 V CB 0.494 32.452 31.823 0.225 0.000 0.984 251 V HN 0.775 nan 8.190 nan 0.000 0.478 252 V N 2.459 122.371 119.914 -0.004 0.000 2.732 252 V HA 1.075 5.195 4.120 0.000 0.000 0.310 252 V C 0.006 176.058 176.094 -0.070 0.000 1.053 252 V CA -0.327 61.959 62.300 -0.023 0.000 0.957 252 V CB 1.467 33.296 31.823 0.010 0.000 1.018 252 V HN 1.156 nan 8.190 nan 0.000 0.452 253 A N 2.934 125.725 122.820 -0.048 0.000 2.567 253 A HA 0.804 5.125 4.320 0.000 0.000 0.289 253 A C -0.373 177.194 177.584 -0.028 0.000 1.177 253 A CA -1.198 50.806 52.037 -0.055 0.000 0.694 253 A CB 1.313 20.288 19.000 -0.042 0.000 1.292 253 A HN 0.899 nan 8.150 nan 0.000 0.425 254 R N 0.084 120.568 120.500 -0.026 0.000 2.641 254 R HA 0.332 4.672 4.340 0.000 0.000 0.269 254 R C 0.978 177.278 176.300 -0.000 0.000 1.074 254 R CA 0.420 56.514 56.100 -0.011 0.000 1.133 254 R CB 0.656 30.947 30.300 -0.014 0.000 1.029 254 R HN 0.756 nan 8.270 nan 0.000 0.488 255 S N 1.718 117.425 115.700 0.010 0.000 2.368 255 S HA -0.063 4.407 4.470 0.000 0.000 0.224 255 S C 0.741 175.347 174.600 0.009 0.000 1.029 255 S CA 1.214 59.422 58.200 0.014 0.000 0.988 255 S CB 0.132 63.349 63.200 0.027 0.000 0.838 255 S HN 0.491 nan 8.310 nan 0.000 0.462 256 M N 1.550 121.153 119.600 0.006 0.000 2.077 256 M HA 0.361 4.841 4.480 0.000 0.000 0.348 256 M C 0.812 177.113 176.300 0.002 0.000 1.252 256 M CA -0.229 55.073 55.300 0.004 0.000 1.096 256 M CB 0.812 33.414 32.600 0.003 0.000 1.568 256 M HN 0.350 nan 8.290 nan 0.000 0.456 257 G N 2.718 111.521 108.800 0.005 0.000 2.412 257 G HA2 -0.235 3.725 3.960 0.000 0.000 0.297 257 G HA3 -0.235 3.725 3.960 0.000 0.000 0.297 257 G C 0.611 175.513 174.900 0.003 0.000 0.965 257 G CA 0.420 45.523 45.100 0.006 0.000 1.134 257 G HN 1.089 nan 8.290 nan 0.000 0.511 258 G N -0.673 108.129 108.800 0.003 0.000 3.141 258 G HA2 0.397 4.357 3.960 0.000 0.000 0.218 258 G HA3 0.397 4.357 3.960 0.000 0.000 0.218 258 G C 0.762 175.665 174.900 0.004 0.000 1.170 258 G CA 0.267 45.365 45.100 -0.004 0.000 0.769 258 G HN 0.981 nan 8.290 nan 0.000 0.546 259 K N 0.529 120.940 120.400 0.019 0.000 3.125 259 K HA -0.181 4.139 4.320 0.000 0.000 0.268 259 K C 1.574 178.208 176.600 0.057 0.000 1.078 259 K CA 0.724 57.033 56.287 0.036 0.000 0.775 259 K CB -1.011 31.509 32.500 0.033 0.000 1.253 259 K HN 0.617 nan 8.250 nan 0.000 0.486 260 E N 0.813 121.044 120.200 0.052 0.000 2.085 260 E HA -0.243 4.107 4.350 0.000 0.000 0.194 260 E C 1.053 177.728 176.600 0.125 0.000 0.994 260 E CA 2.210 58.651 56.400 0.069 0.000 0.801 260 E CB -0.137 29.586 29.700 0.038 0.000 0.743 260 E HN 0.693 nan 8.360 nan 0.000 0.453 261 D N 0.614 121.087 120.400 0.122 0.000 2.333 261 D HA -0.013 4.627 4.640 0.000 0.000 0.208 261 D C 2.131 178.549 176.300 0.197 0.000 0.984 261 D CA 0.083 54.192 54.000 0.182 0.000 0.873 261 D CB -0.453 40.427 40.800 0.134 0.000 0.935 261 D HN 0.200 nan 8.370 nan 0.000 0.521 262 L N 0.037 121.343 121.223 0.138 0.000 2.095 262 L HA 0.058 4.398 4.340 0.000 0.000 0.204 262 L C 2.321 179.274 176.870 0.138 0.000 1.080 262 L CA 0.747 55.656 54.840 0.115 0.000 0.759 262 L CB -0.074 42.033 42.059 0.080 0.000 0.914 262 L HN -0.072 nan 8.230 nan 0.000 0.439 263 I N -1.181 119.486 120.570 0.163 0.000 2.208 263 I HA -0.378 3.792 4.170 0.000 0.000 0.245 263 I C 2.322 178.584 176.117 0.241 0.000 1.097 263 I CA 1.748 63.172 61.300 0.207 0.000 1.363 263 I CB -0.533 37.575 38.000 0.181 0.000 1.051 263 I HN 0.572 nan 8.210 nan 0.000 0.413 264 W N 2.348 123.699 121.300 0.086 0.000 2.381 264 W HA -0.181 4.479 4.660 0.000 0.000 0.301 264 W C 2.176 178.754 176.519 0.100 0.000 1.205 264 W CA 1.471 58.866 57.345 0.084 0.000 1.285 264 W CB -0.157 29.347 29.460 0.074 0.000 1.133 264 W HN 0.183 nan 8.180 nan 0.000 0.521 265 E N 0.689 120.881 120.200 -0.013 0.000 2.049 265 E HA -0.312 4.038 4.350 0.000 0.000 0.198 265 E C 2.143 178.669 176.600 -0.123 0.000 1.007 265 E CA 2.031 58.365 56.400 -0.110 0.000 0.809 265 E CB -0.710 29.011 29.700 0.035 0.000 0.749 265 E HN 0.215 nan 8.360 nan 0.000 0.450 266 L N 1.057 122.275 121.223 -0.007 0.000 1.990 266 L HA -0.223 4.117 4.340 0.000 0.000 0.213 266 L C 2.188 179.088 176.870 0.051 0.000 1.072 266 L CA 1.735 56.602 54.840 0.045 0.000 0.755 266 L CB -0.428 41.699 42.059 0.112 0.000 0.889 266 L HN 0.114 nan 8.230 nan 0.000 0.432 267 L N -0.520 120.701 121.223 -0.004 0.000 2.056 267 L HA -0.171 4.169 4.340 0.000 0.000 0.207 267 L C 2.424 179.219 176.870 -0.125 0.000 1.078 267 L CA 1.331 56.139 54.840 -0.052 0.000 0.749 267 L CB -0.809 41.093 42.059 -0.261 0.000 0.901 267 L HN 0.422 nan 8.230 nan 0.000 0.433 268 N N -0.225 118.166 118.700 -0.515 0.000 2.069 268 N HA -0.218 4.522 4.740 0.000 0.000 0.191 268 N C 1.935 177.304 175.510 -0.233 0.000 1.031 268 N CA 1.434 54.122 53.050 -0.603 0.000 0.852 268 N CB -0.014 37.791 38.487 -1.136 0.000 1.018 268 N HN 0.213 nan 8.380 nan 0.000 0.423 269 Q N 0.074 119.783 119.800 -0.152 0.000 2.061 269 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 269 Q C 2.100 178.161 176.000 0.102 0.000 0.984 269 Q CA 1.550 57.348 55.803 -0.007 0.000 0.846 269 Q CB -0.715 28.064 28.738 0.067 0.000 0.902 269 Q HN 0.508 nan 8.270 nan 0.000 0.421 270 A N 1.269 124.197 122.820 0.180 0.000 1.917 270 A HA -0.291 4.029 4.320 0.000 0.000 0.219 270 A C 2.105 179.767 177.584 0.131 0.000 1.182 270 A CA 2.007 54.231 52.037 0.311 0.000 0.633 270 A CB -0.771 18.484 19.000 0.424 0.000 0.819 270 A HN 0.500 nan 8.150 nan 0.000 0.448 271 Q N -0.598 119.237 119.800 0.058 0.000 2.096 271 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 271 Q C 1.806 177.770 176.000 -0.061 0.000 0.982 271 Q CA 1.821 57.626 55.803 0.003 0.000 0.850 271 Q CB -0.160 28.623 28.738 0.075 0.000 0.901 271 Q HN 0.713 nan 8.270 nan 0.000 0.422 272 E N -0.259 119.861 120.200 -0.133 0.000 2.072 272 E HA -0.171 4.179 4.350 0.000 0.000 0.190 272 E C 2.067 178.457 176.600 -0.351 0.000 0.982 272 E CA 1.017 57.266 56.400 -0.252 0.000 0.803 272 E CB -0.208 29.269 29.700 -0.372 0.000 0.755 272 E HN 0.600 nan 8.360 nan 0.000 0.453 273 H N -1.072 117.817 119.070 -0.302 0.000 2.355 273 H HA 0.046 4.602 4.556 0.000 0.000 0.303 273 H C 1.059 175.973 175.328 -0.689 0.000 1.061 273 H CA 0.907 56.569 56.048 -0.643 0.000 1.368 273 H CB 0.094 29.195 29.762 -1.102 0.000 1.412 273 H HN 0.128 nan 8.280 nan 0.000 0.523 274 F N 0.097 120.110 119.950 0.105 0.000 2.735 274 F HA 0.340 4.867 4.527 0.000 0.000 0.308 274 F C 1.541 177.222 175.800 -0.198 0.000 1.112 274 F CA -0.356 57.630 58.000 -0.023 0.000 1.235 274 F CB 0.020 39.084 39.000 0.108 0.000 1.027 274 F HN -0.001 nan 8.300 nan 0.000 0.528 275 G N 0.201 108.982 108.800 -0.031 0.000 2.447 275 G HA2 0.079 4.039 3.960 0.000 0.000 0.269 275 G HA3 0.079 4.039 3.960 0.000 0.000 0.269 275 G C -0.322 174.605 174.900 0.045 0.000 1.455 275 G CA -0.548 44.542 45.100 -0.017 0.000 1.061 275 G HN 0.053 nan 8.290 nan 0.000 0.545 276 K N 0.522 120.983 120.400 0.102 0.000 2.436 276 K HA 0.170 4.490 4.320 0.000 0.000 0.282 276 K C -0.094 176.492 176.600 -0.024 0.000 1.044 276 K CA 0.613 56.898 56.287 -0.005 0.000 1.028 276 K CB 0.106 32.526 32.500 -0.133 0.000 0.919 276 K HN 0.437 nan 8.250 nan 0.000 0.474 277 D N 2.761 123.139 120.400 -0.037 0.000 2.983 277 D HA -0.197 4.444 4.640 0.000 0.000 0.225 277 D C 0.267 176.554 176.300 -0.022 0.000 1.174 277 D CA 0.816 54.798 54.000 -0.031 0.000 0.831 277 D CB -0.368 40.417 40.800 -0.024 0.000 1.104 277 D HN 0.520 nan 8.370 nan 0.000 0.421 278 K N -0.675 119.714 120.400 -0.019 0.000 2.242 278 K HA 0.211 4.532 4.320 0.000 0.000 0.200 278 K C 0.720 177.326 176.600 0.010 0.000 1.050 278 K CA 0.477 56.754 56.287 -0.016 0.000 0.981 278 K CB 0.724 33.202 32.500 -0.036 0.000 0.795 278 K HN 0.181 nan 8.250 nan 0.000 0.477 279 S N -0.172 115.551 115.700 0.040 0.000 2.533 279 S HA 0.345 4.815 4.470 0.000 0.000 0.271 279 S C -0.083 174.547 174.600 0.050 0.000 1.143 279 S CA -0.567 57.690 58.200 0.095 0.000 0.891 279 S CB 1.032 64.398 63.200 0.276 0.000 1.105 279 S HN -0.167 nan 8.310 nan 0.000 0.468 280 K N 2.128 122.557 120.400 0.047 0.000 2.361 280 K HA 0.188 4.508 4.320 0.000 0.000 0.196 280 K C 1.476 178.086 176.600 0.017 0.000 1.039 280 K CA 0.576 56.873 56.287 0.016 0.000 1.001 280 K CB 0.011 32.523 32.500 0.019 0.000 0.795 280 K HN 0.644 nan 8.250 nan 0.000 0.495 281 E N -0.242 119.990 120.200 0.052 0.000 2.028 281 E HA -0.092 4.258 4.350 0.000 0.000 0.191 281 E C 0.200 176.704 176.600 -0.161 0.000 0.988 281 E CA 0.884 57.298 56.400 0.024 0.000 0.799 281 E CB 0.060 29.832 29.700 0.119 0.000 0.755 281 E HN 0.091 nan 8.360 nan 0.000 0.447 282 F N 0.653 120.343 119.950 -0.432 0.000 2.641 282 F HA 0.196 4.723 4.527 0.000 0.000 0.308 282 F C -1.752 173.888 175.800 -0.266 0.000 1.105 282 F CA -0.956 56.694 58.000 -0.584 0.000 0.964 282 F CB 1.560 39.763 39.000 -1.328 0.000 1.294 282 F HN -0.246 nan 8.300 nan 0.000 0.442 283 Q N 6.460 125.495 119.800 -1.274 0.000 2.304 283 Q HA 0.353 4.693 4.340 0.000 0.000 0.270 283 Q C -0.619 174.607 176.000 -1.290 0.000 1.035 283 Q CA -0.688 54.560 55.803 -0.926 0.000 0.781 283 Q CB 2.052 30.520 28.738 -0.450 0.000 1.261 283 Q HN 0.970 nan 8.270 nan 0.000 0.444 284 L N 0.801 121.424 121.223 -0.999 0.000 2.141 284 L HA 0.006 4.346 4.340 0.000 0.000 0.209 284 L C 0.519 176.860 176.870 -0.880 0.000 1.094 284 L CA 1.311 55.517 54.840 -1.057 0.000 0.763 284 L CB 0.005 41.221 42.059 -1.404 0.000 0.908 284 L HN 0.489 nan 8.230 nan 0.000 0.437 285 F N -0.924 118.817 119.950 -0.347 0.000 2.684 285 F HA 0.201 4.728 4.527 0.000 0.000 0.298 285 F C 0.801 176.476 175.800 -0.208 0.000 1.120 285 F CA -0.415 57.429 58.000 -0.259 0.000 1.332 285 F CB -0.075 38.709 39.000 -0.360 0.000 0.986 285 F HN -0.031 nan 8.300 nan 0.000 0.524 286 S N -2.013 113.618 115.700 -0.115 0.000 2.661 286 S HA 0.776 5.246 4.470 0.000 0.000 0.268 286 S C -0.856 173.667 174.600 -0.128 0.000 1.162 286 S CA -0.715 57.429 58.200 -0.094 0.000 0.817 286 S CB 1.990 65.127 63.200 -0.105 0.000 1.141 286 S HN -0.062 nan 8.310 nan 0.000 0.477 287 S N -0.105 115.542 115.700 -0.087 0.000 2.543 287 S HA 0.672 5.143 4.470 0.000 0.000 0.274 287 S C -2.641 171.880 174.600 -0.131 0.000 1.149 287 S CA -0.990 57.161 58.200 -0.082 0.000 0.866 287 S CB 1.373 64.592 63.200 0.033 0.000 1.111 287 S HN 0.568 nan 8.310 nan 0.000 0.457 288 P HA 0.089 nan 4.420 nan 0.000 0.230 288 P C 0.525 177.635 177.300 -0.316 0.000 1.158 288 P CA 0.719 63.636 63.100 -0.305 0.000 0.769 288 P CB -0.048 31.406 31.700 -0.411 0.000 0.807 289 H N -1.422 117.643 119.070 -0.009 0.000 2.539 289 H HA 0.433 4.989 4.556 0.000 0.000 0.269 289 H C 1.331 176.567 175.328 -0.154 0.000 0.980 289 H CA 1.024 57.051 56.048 -0.035 0.000 1.152 289 H CB 0.434 30.229 29.762 0.056 0.000 1.407 289 H HN 0.140 nan 8.280 nan 0.000 0.564 290 G N 0.133 108.921 108.800 -0.020 0.000 2.362 290 G HA2 0.058 4.018 3.960 0.000 0.000 0.288 290 G HA3 0.058 4.018 3.960 0.000 0.000 0.288 290 G C -1.426 173.484 174.900 0.016 0.000 1.305 290 G CA -1.050 44.023 45.100 -0.045 0.000 0.910 290 G HN 0.001 nan 8.290 nan 0.000 0.518 291 K N 0.608 121.037 120.400 0.048 0.000 2.123 291 K HA 0.497 4.818 4.320 0.000 0.000 0.259 291 K C -0.614 176.063 176.600 0.128 0.000 0.960 291 K CA -0.393 55.938 56.287 0.074 0.000 0.872 291 K CB 1.200 33.744 32.500 0.074 0.000 1.079 291 K HN 0.578 nan 8.250 nan 0.000 0.440 292 D N 1.331 121.810 120.400 0.131 0.000 2.723 292 D HA -0.187 4.453 4.640 0.000 0.000 0.236 292 D C -0.530 175.892 176.300 0.204 0.000 1.138 292 D CA 0.845 54.956 54.000 0.186 0.000 0.676 292 D CB -1.306 39.631 40.800 0.227 0.000 1.069 292 D HN 0.374 nan 8.370 nan 0.000 0.430 293 L N 0.184 121.503 121.223 0.159 0.000 2.305 293 L HA 0.307 4.647 4.340 0.000 0.000 0.281 293 L C 2.104 179.006 176.870 0.052 0.000 1.085 293 L CA -0.622 54.299 54.840 0.135 0.000 0.813 293 L CB 0.848 42.985 42.059 0.129 0.000 1.157 293 L HN 0.139 nan 8.230 nan 0.000 0.436 294 L N 1.287 122.499 121.223 -0.019 0.000 4.252 294 L HA -0.350 3.990 4.340 0.000 0.000 0.370 294 L C -0.296 176.207 176.870 -0.612 0.000 0.743 294 L CA 1.593 56.222 54.840 -0.353 0.000 2.767 294 L CB -1.152 40.513 42.059 -0.656 0.000 0.809 294 L HN 0.440 nan 8.230 nan 0.000 0.696 295 F N -1.024 119.047 119.950 0.200 0.000 2.629 295 F HA 0.524 5.051 4.527 0.000 0.000 0.316 295 F C 0.415 176.366 175.800 0.251 0.000 1.081 295 F CA -1.132 57.044 58.000 0.292 0.000 0.954 295 F CB 0.717 39.912 39.000 0.326 0.000 1.337 295 F HN -0.237 nan 8.300 nan 0.000 0.474 296 E N 1.008 121.475 120.200 0.444 0.000 2.360 296 E HA 0.038 4.388 4.350 0.000 0.000 0.269 296 E C 0.095 176.797 176.600 0.169 0.000 1.022 296 E CA 0.212 56.757 56.400 0.242 0.000 0.887 296 E CB 0.710 30.479 29.700 0.114 0.000 0.990 296 E HN 0.527 nan 8.360 nan 0.000 0.426 297 D N 1.091 121.547 120.400 0.093 0.000 2.221 297 D HA -0.144 4.496 4.640 0.000 0.000 0.204 297 D C 1.609 177.819 176.300 -0.149 0.000 0.982 297 D CA 1.431 55.434 54.000 0.005 0.000 0.857 297 D CB -0.005 40.785 40.800 -0.017 0.000 0.934 297 D HN 0.417 nan 8.370 nan 0.000 0.475 298 S N -0.399 115.213 115.700 -0.147 0.000 2.515 298 S HA 0.148 4.618 4.470 0.000 0.000 0.231 298 S C 1.085 175.543 174.600 -0.236 0.000 0.987 298 S CA 0.119 58.205 58.200 -0.191 0.000 0.936 298 S CB -0.151 62.929 63.200 -0.199 0.000 0.766 298 S HN 0.227 nan 8.310 nan 0.000 0.528 299 A N 1.358 123.914 122.820 -0.440 0.000 2.425 299 A HA 0.390 4.711 4.320 0.000 0.000 0.249 299 A C 0.751 177.418 177.584 -1.527 0.000 1.084 299 A CA -0.293 51.155 52.037 -0.982 0.000 0.781 299 A CB 0.065 18.466 19.000 -1.000 0.000 1.019 299 A HN 0.579 nan 8.150 nan 0.000 0.490 300 H N 0.970 119.204 119.070 -1.393 0.000 2.705 300 H HA 0.315 4.871 4.556 0.000 0.000 0.269 300 H C 0.994 175.402 175.328 -1.534 0.000 0.998 300 H CA 0.953 56.241 56.048 -1.267 0.000 1.193 300 H CB 0.977 30.287 29.762 -0.753 0.000 1.485 300 H HN 0.942 nan 8.280 nan 0.000 0.521 301 G N 0.099 107.755 108.800 -1.906 0.000 2.335 301 G HA2 0.289 4.249 3.960 0.000 0.000 0.291 301 G HA3 0.289 4.249 3.960 0.000 0.000 0.291 301 G C -2.084 172.157 174.900 -1.098 0.000 1.261 301 G CA -0.794 43.482 45.100 -1.373 0.000 0.871 301 G HN -0.002 nan 8.290 nan 0.000 0.491 302 F N -0.081 119.964 119.950 0.158 0.000 2.565 302 F HA 0.791 5.318 4.527 0.000 0.000 0.313 302 F C 0.147 176.362 175.800 0.691 0.000 1.091 302 F CA -0.827 57.426 58.000 0.422 0.000 0.915 302 F CB 2.188 41.413 39.000 0.374 0.000 1.208 302 F HN 0.320 nan 8.300 nan 0.000 0.453 303 L N 2.013 123.682 121.223 0.742 0.000 2.333 303 L HA 0.512 4.852 4.340 0.000 0.000 0.269 303 L C -0.101 176.839 176.870 0.117 0.000 1.010 303 L CA -1.110 53.960 54.840 0.383 0.000 0.818 303 L CB 2.078 44.254 42.059 0.195 0.000 1.306 303 L HN 0.522 nan 8.230 nan 0.000 0.430 304 K N 1.024 121.134 120.400 -0.484 0.000 2.298 304 K HA 0.287 4.607 4.320 0.000 0.000 0.280 304 K C -0.824 175.636 176.600 -0.234 0.000 1.032 304 K CA -0.477 55.425 56.287 -0.641 0.000 0.958 304 K CB 1.158 32.938 32.500 -1.200 0.000 0.978 304 K HN 0.298 nan 8.250 nan 0.000 0.472 305 V N 7.615 127.453 119.914 -0.127 0.000 2.470 305 V HA 0.090 4.210 4.120 0.000 0.000 0.276 305 V C -1.772 174.269 176.094 -0.088 0.000 1.040 305 V CA -1.417 60.845 62.300 -0.063 0.000 1.008 305 V CB 0.548 32.309 31.823 -0.103 0.000 0.990 305 V HN 0.843 nan 8.190 nan 0.000 0.477 306 P HA 0.152 nan 4.420 nan 0.000 0.267 306 P C -2.478 174.796 177.300 -0.043 0.000 1.200 306 P CA -1.122 61.945 63.100 -0.056 0.000 0.772 306 P CB -0.313 31.373 31.700 -0.022 0.000 0.855 307 P HA -0.060 nan 4.420 nan 0.000 0.266 307 P C 0.632 177.921 177.300 -0.018 0.000 1.193 307 P CA 0.252 63.333 63.100 -0.032 0.000 0.770 307 P CB 0.260 31.944 31.700 -0.027 0.000 0.836 308 R N 0.036 120.526 120.500 -0.016 0.000 3.875 308 R HA -0.194 4.146 4.340 0.000 0.000 0.321 308 R C -0.564 175.730 176.300 -0.010 0.000 1.196 308 R CA 0.531 56.625 56.100 -0.011 0.000 0.868 308 R CB -1.852 28.444 30.300 -0.006 0.000 1.333 308 R HN 0.601 nan 8.270 nan 0.000 0.522 309 M N 2.408 122.002 119.600 -0.010 0.000 2.069 309 M HA 0.170 4.650 4.480 0.000 0.000 0.349 309 M C -0.258 176.030 176.300 -0.019 0.000 1.194 309 M CA -0.386 54.918 55.300 0.006 0.000 1.081 309 M CB 0.670 33.293 32.600 0.039 0.000 1.500 309 M HN 0.214 nan 8.290 nan 0.000 0.438 310 D N 3.686 124.061 120.400 -0.042 0.000 2.339 310 D HA 0.364 5.005 4.640 0.000 0.000 0.245 310 D C 1.151 177.388 176.300 -0.105 0.000 1.115 310 D CA -0.127 53.798 54.000 -0.125 0.000 0.917 310 D CB 0.976 41.653 40.800 -0.204 0.000 1.192 310 D HN 0.645 nan 8.370 nan 0.000 0.428 311 A N 1.987 124.696 122.820 -0.185 0.000 1.929 311 A HA -0.373 3.947 4.320 0.000 0.000 0.221 311 A C 1.898 179.505 177.584 0.038 0.000 1.211 311 A CA 2.113 54.116 52.037 -0.056 0.000 0.657 311 A CB -0.821 18.126 19.000 -0.088 0.000 0.827 311 A HN 0.706 nan 8.150 nan 0.000 0.462 312 K N -1.475 118.849 120.400 -0.127 0.000 2.103 312 K HA 0.051 4.371 4.320 0.000 0.000 0.204 312 K C 2.156 178.799 176.600 0.071 0.000 1.052 312 K CA 1.352 57.643 56.287 0.007 0.000 0.945 312 K CB -0.232 32.239 32.500 -0.048 0.000 0.722 312 K HN 0.516 nan 8.250 nan 0.000 0.443 313 M N -0.296 119.336 119.600 0.054 0.000 2.149 313 M HA -0.216 4.264 4.480 0.000 0.000 0.261 313 M C 2.098 178.478 176.300 0.133 0.000 1.064 313 M CA 1.604 56.955 55.300 0.085 0.000 1.102 313 M CB -0.156 32.485 32.600 0.068 0.000 1.369 313 M HN 0.180 nan 8.290 nan 0.000 0.408 314 Y N 0.436 120.763 120.300 0.045 0.000 2.314 314 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 314 Y C 1.565 177.532 175.900 0.113 0.000 1.129 314 Y CA 1.332 59.476 58.100 0.074 0.000 1.201 314 Y CB -0.030 38.475 38.460 0.075 0.000 0.999 314 Y HN 0.118 nan 8.280 nan 0.000 0.541 315 L N -0.288 120.980 121.223 0.076 0.000 2.416 315 L HA 0.315 4.655 4.340 0.000 0.000 0.216 315 L C 1.043 177.967 176.870 0.090 0.000 1.098 315 L CA 0.354 55.248 54.840 0.090 0.000 0.840 315 L CB -0.658 41.597 42.059 0.326 0.000 0.981 315 L HN 0.302 nan 8.230 nan 0.000 0.462 316 G N -1.081 107.763 108.800 0.073 0.000 2.692 316 G HA2 -0.320 3.640 3.960 0.000 0.000 0.686 316 G HA3 -0.320 3.640 3.960 0.000 0.000 0.686 316 G C -0.296 174.681 174.900 0.129 0.000 1.243 316 G CA -0.024 45.128 45.100 0.087 0.000 0.782 316 G HN 0.072 nan 8.290 nan 0.000 0.625 317 Y N 1.002 121.318 120.300 0.026 0.000 2.109 317 Y HA -0.056 4.494 4.550 0.000 0.000 0.285 317 Y C 2.760 178.666 175.900 0.010 0.000 1.131 317 Y CA 2.626 60.736 58.100 0.017 0.000 1.121 317 Y CB 0.161 38.624 38.460 0.006 0.000 0.987 317 Y HN 0.705 nan 8.280 nan 0.000 0.495 318 E N -0.744 119.569 120.200 0.187 0.000 2.481 318 E HA -0.196 4.154 4.350 0.000 0.000 0.195 318 E C 1.602 178.222 176.600 0.032 0.000 1.047 318 E CA 0.593 57.045 56.400 0.086 0.000 0.867 318 E CB -1.085 28.717 29.700 0.171 0.000 0.858 318 E HN 0.667 nan 8.360 nan 0.000 0.513 319 Y N 1.579 121.826 120.300 -0.088 0.000 2.206 319 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 319 Y C 2.183 177.972 175.900 -0.186 0.000 1.123 319 Y CA 1.124 59.153 58.100 -0.118 0.000 1.142 319 Y CB -0.329 38.075 38.460 -0.094 0.000 1.006 319 Y HN -0.094 nan 8.280 nan 0.000 0.518 320 V N -0.351 119.359 119.914 -0.340 0.000 2.343 320 V HA -0.316 3.805 4.120 0.000 0.000 0.247 320 V C 2.286 178.091 176.094 -0.481 0.000 1.051 320 V CA 2.452 64.465 62.300 -0.479 0.000 1.036 320 V CB -1.158 30.526 31.823 -0.232 0.000 0.654 320 V HN 0.444 nan 8.190 nan 0.000 0.451 321 T N 0.404 114.693 114.554 -0.442 0.000 2.720 321 T HA -0.194 4.156 4.350 0.000 0.000 0.268 321 T C 2.091 176.614 174.700 -0.294 0.000 1.037 321 T CA 1.638 63.508 62.100 -0.384 0.000 1.144 321 T CB -0.483 68.135 68.868 -0.416 0.000 0.864 321 T HN 0.583 nan 8.240 nan 0.000 0.444 322 A N 1.188 123.847 122.820 -0.268 0.000 1.917 322 A HA -0.120 4.200 4.320 0.000 0.000 0.219 322 A C 2.275 179.675 177.584 -0.308 0.000 1.182 322 A CA 1.538 53.438 52.037 -0.230 0.000 0.633 322 A CB -0.862 18.054 19.000 -0.141 0.000 0.819 322 A HN 0.550 nan 8.150 nan 0.000 0.448 323 I N -1.341 118.956 120.570 -0.456 0.000 2.113 323 I HA -0.258 3.912 4.170 0.000 0.000 0.238 323 I C 2.808 178.712 176.117 -0.355 0.000 1.070 323 I CA 1.533 62.536 61.300 -0.494 0.000 1.332 323 I CB -0.406 37.066 38.000 -0.880 0.000 1.044 323 I HN 0.272 nan 8.210 nan 0.000 0.402 324 R N 0.679 120.982 120.500 -0.328 0.000 2.120 324 R HA -0.138 4.202 4.340 0.000 0.000 0.234 324 R C 1.923 178.109 176.300 -0.190 0.000 1.123 324 R CA 1.279 57.270 56.100 -0.182 0.000 0.975 324 R CB -0.369 29.864 30.300 -0.111 0.000 0.866 324 R HN 0.409 nan 8.270 nan 0.000 0.446 325 N N 0.782 119.344 118.700 -0.230 0.000 2.453 325 N HA -0.128 4.612 4.740 0.000 0.000 0.183 325 N C 0.974 176.224 175.510 -0.434 0.000 1.041 325 N CA 0.628 53.520 53.050 -0.264 0.000 0.900 325 N CB 0.011 38.366 38.487 -0.220 0.000 0.961 325 N HN 0.125 nan 8.380 nan 0.000 0.443 326 L N 0.196 121.181 121.223 -0.396 0.000 2.928 326 L HA 0.281 4.621 4.340 0.000 0.000 0.236 326 L C 0.665 177.362 176.870 -0.288 0.000 1.290 326 L CA 0.333 54.891 54.840 -0.471 0.000 1.099 326 L CB -0.047 41.830 42.059 -0.302 0.000 1.437 326 L HN -0.110 nan 8.230 nan 0.000 0.493 327 R N -1.642 118.704 120.500 -0.257 0.000 2.599 327 R HA 0.198 4.538 4.340 0.000 0.000 0.248 327 R C 0.577 176.838 176.300 -0.065 0.000 0.970 327 R CA 0.879 56.923 56.100 -0.094 0.000 1.188 327 R CB 0.616 30.895 30.300 -0.035 0.000 1.736 327 R HN 0.467 nan 8.270 nan 0.000 0.504 328 E N -0.791 119.332 120.200 -0.128 0.000 2.895 328 E HA 0.102 4.452 4.350 0.000 0.000 0.254 328 E C 0.536 177.102 176.600 -0.057 0.000 1.139 328 E CA 0.014 56.385 56.400 -0.048 0.000 1.832 328 E CB -0.188 29.495 29.700 -0.028 0.000 2.683 328 E HN 0.095 nan 8.360 nan 0.000 1.040 329 G N 2.701 111.425 108.800 -0.126 0.000 2.138 329 G HA2 0.146 4.106 3.960 0.000 0.000 0.256 329 G HA3 0.146 4.106 3.960 0.000 0.000 0.256 329 G C 0.239 175.120 174.900 -0.031 0.000 1.141 329 G CA 0.661 45.707 45.100 -0.090 0.000 0.967 329 G HN 0.060 nan 8.290 nan 0.000 0.435 330 T N 1.167 115.758 114.554 0.061 0.000 3.225 330 T HA 0.487 4.837 4.350 0.000 0.000 0.347 330 T C 0.586 175.378 174.700 0.153 0.000 1.254 330 T CA -0.162 62.035 62.100 0.161 0.000 0.950 330 T CB 0.541 69.465 68.868 0.094 0.000 1.873 330 T HN 0.712 nan 8.240 nan 0.000 0.563 331 c N 0.000 118.660 118.600 0.101 0.000 2.653 331 c HA 0.000 4.570 4.570 0.000 0.000 0.325 331 c CA 0.000 56.365 56.329 0.061 0.000 1.963 331 c CB 0.000 42.534 42.510 0.040 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568