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_D 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 1.568 121.974 120.400 0.009 0.000 3.165 4 K HA 0.268 4.588 4.320 0.000 0.000 0.259 4 K C -0.237 176.370 176.600 0.012 0.000 1.282 4 K CA 0.031 56.327 56.287 0.015 0.000 1.259 4 K CB 0.609 33.118 32.500 0.016 0.000 1.546 4 K HN 0.080 nan 8.250 nan 0.000 0.384 5 T N 0.410 114.970 114.554 0.011 0.000 2.840 5 T HA 0.227 4.577 4.350 0.000 0.000 0.287 5 T C -0.294 174.419 174.700 0.022 0.000 0.991 5 T CA -0.658 61.446 62.100 0.007 0.000 0.964 5 T CB 1.838 70.703 68.868 -0.004 0.000 0.954 5 T HN -0.102 nan 8.240 nan 0.000 0.438 6 V N 4.563 124.501 119.914 0.040 0.000 2.461 6 V HA 0.330 4.451 4.120 0.000 0.000 0.275 6 V C 0.544 176.691 176.094 0.088 0.000 1.047 6 V CA -0.629 61.718 62.300 0.078 0.000 0.955 6 V CB 0.662 32.580 31.823 0.159 0.000 0.988 6 V HN 0.700 nan 8.190 nan 0.000 0.471 7 R N 4.822 125.355 120.500 0.054 0.000 2.296 7 R HA 0.186 4.527 4.340 0.000 0.000 0.327 7 R C -0.411 175.931 176.300 0.070 0.000 1.137 7 R CA -0.284 55.850 56.100 0.056 0.000 1.020 7 R CB 0.681 30.987 30.300 0.010 0.000 1.110 7 R HN 0.707 nan 8.270 nan 0.000 0.499 8 W N 3.998 125.301 121.300 0.005 0.000 2.238 8 W HA 0.134 4.794 4.660 0.000 0.000 0.321 8 W C -0.339 176.193 176.519 0.021 0.000 1.293 8 W CA -0.818 56.547 57.345 0.032 0.000 1.204 8 W CB 1.344 30.846 29.460 0.070 0.000 1.167 8 W HN 0.419 nan 8.180 nan 0.000 0.553 9 c N 6.528 125.074 118.600 -0.090 0.000 2.225 9 c HA 0.670 5.240 4.570 0.000 0.000 0.328 9 c C 0.403 174.618 174.090 0.208 0.000 1.187 9 c CA -0.382 55.969 56.329 0.036 0.000 1.665 9 c CB -1.352 41.114 42.510 -0.073 0.000 2.253 9 c HN 0.547 nan 8.230 nan 0.000 0.497 10 A N 5.510 128.458 122.820 0.214 0.000 2.301 10 A HA 0.615 4.935 4.320 0.000 0.000 0.298 10 A C -0.296 177.346 177.584 0.098 0.000 1.185 10 A CA -0.292 51.857 52.037 0.187 0.000 0.830 10 A CB 0.610 19.700 19.000 0.149 0.000 1.112 10 A HN 0.823 nan 8.150 nan 0.000 0.508 11 V N 3.348 123.319 119.914 0.094 0.000 2.339 11 V HA 0.467 4.587 4.120 0.000 0.000 0.261 11 V C 0.728 176.820 176.094 -0.005 0.000 1.058 11 V CA 0.621 62.944 62.300 0.040 0.000 0.897 11 V CB -0.868 30.988 31.823 0.056 0.000 1.052 11 V HN 1.245 nan 8.190 nan 0.000 0.480 12 S N 3.299 118.977 115.700 -0.037 0.000 3.795 12 S HA -0.170 4.300 4.470 0.000 0.000 0.639 12 S C 1.362 175.901 174.600 -0.102 0.000 2.014 12 S CA 0.446 58.596 58.200 -0.084 0.000 2.183 12 S CB -0.252 62.874 63.200 -0.124 0.000 0.328 12 S HN 0.884 nan 8.310 nan 0.000 1.794 13 E N 0.405 120.484 120.200 -0.201 0.000 2.077 13 E HA -0.140 4.211 4.350 0.000 0.000 0.193 13 E C 1.779 178.250 176.600 -0.215 0.000 0.989 13 E CA 2.145 58.397 56.400 -0.246 0.000 0.800 13 E CB -0.399 29.092 29.700 -0.347 0.000 0.746 13 E HN 0.782 nan 8.360 nan 0.000 0.452 14 H N 0.575 119.629 119.070 -0.026 0.000 2.333 14 H HA 0.023 4.579 4.556 0.000 0.000 0.302 14 H C 2.193 177.527 175.328 0.011 0.000 1.075 14 H CA 1.169 57.211 56.048 -0.009 0.000 1.348 14 H CB 0.118 29.911 29.762 0.051 0.000 1.393 14 H HN 0.171 nan 8.280 nan 0.000 0.509 15 E N 0.724 121.007 120.200 0.139 0.000 2.077 15 E HA -0.163 4.187 4.350 0.000 0.000 0.193 15 E C 2.523 179.167 176.600 0.073 0.000 0.989 15 E CA 0.639 57.104 56.400 0.109 0.000 0.800 15 E CB -0.117 29.648 29.700 0.109 0.000 0.746 15 E HN 0.476 nan 8.360 nan 0.000 0.452 16 A N 1.139 123.980 122.820 0.035 0.000 1.917 16 A HA -0.231 4.089 4.320 0.000 0.000 0.219 16 A C 2.394 179.977 177.584 -0.002 0.000 1.182 16 A CA 2.194 54.240 52.037 0.014 0.000 0.633 16 A CB -0.983 18.005 19.000 -0.021 0.000 0.819 16 A HN 0.217 nan 8.150 nan 0.000 0.448 17 T N -0.553 113.977 114.554 -0.039 0.000 2.737 17 T HA -0.125 4.225 4.350 0.000 0.000 0.265 17 T C 1.974 176.684 174.700 0.016 0.000 1.038 17 T CA 1.493 63.544 62.100 -0.082 0.000 1.144 17 T CB -0.180 68.507 68.868 -0.303 0.000 0.866 17 T HN 0.558 nan 8.240 nan 0.000 0.434 18 K N 0.246 120.703 120.400 0.095 0.000 2.097 18 K HA -0.122 4.198 4.320 0.000 0.000 0.206 18 K C 2.638 179.337 176.600 0.165 0.000 1.049 18 K CA 1.162 57.568 56.287 0.198 0.000 0.933 18 K CB -0.480 32.144 32.500 0.206 0.000 0.717 18 K HN 0.372 nan 8.250 nan 0.000 0.442 19 c N 1.081 119.751 118.600 0.116 0.000 2.440 19 c HA -0.078 4.492 4.570 0.000 0.000 0.278 19 c C 2.753 176.877 174.090 0.058 0.000 1.295 19 c CA 1.258 57.662 56.329 0.126 0.000 1.738 19 c CB -0.581 41.993 42.510 0.107 0.000 1.987 19 c HN 0.563 nan 8.230 nan 0.000 0.492 20 Q N 1.421 121.230 119.800 0.015 0.000 2.167 20 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 20 Q C 2.264 178.213 176.000 -0.086 0.000 0.970 20 Q CA 2.574 58.354 55.803 -0.037 0.000 0.855 20 Q CB -0.233 28.483 28.738 -0.037 0.000 0.911 20 Q HN 0.839 nan 8.270 nan 0.000 0.438 21 S N -0.842 114.808 115.700 -0.083 0.000 2.478 21 S HA -0.005 4.465 4.470 0.000 0.000 0.222 21 S C 1.633 175.934 174.600 -0.499 0.000 1.008 21 S CA 0.197 58.276 58.200 -0.202 0.000 0.928 21 S CB -0.476 62.689 63.200 -0.058 0.000 0.781 21 S HN 0.388 nan 8.310 nan 0.000 0.518 22 F N 3.623 123.188 119.950 -0.641 0.000 2.102 22 F HA 0.082 4.609 4.527 0.000 0.000 0.298 22 F C 2.454 178.046 175.800 -0.346 0.000 1.105 22 F CA 1.054 58.678 58.000 -0.627 0.000 1.239 22 F CB -0.882 37.995 39.000 -0.206 0.000 0.991 22 F HN 0.176 nan 8.300 nan 0.000 0.474 23 R N 0.364 120.718 120.500 -0.243 0.000 2.094 23 R HA -0.190 4.150 4.340 0.000 0.000 0.239 23 R C 1.985 178.152 176.300 -0.222 0.000 1.137 23 R CA 2.274 58.213 56.100 -0.268 0.000 0.943 23 R CB -0.542 29.652 30.300 -0.177 0.000 0.850 23 R HN 0.222 nan 8.270 nan 0.000 0.433 24 D N -0.489 119.769 120.400 -0.236 0.000 2.078 24 D HA -0.152 4.488 4.640 0.000 0.000 0.193 24 D C 1.961 178.082 176.300 -0.298 0.000 0.990 24 D CA 1.661 55.499 54.000 -0.270 0.000 0.827 24 D CB -0.686 39.910 40.800 -0.341 0.000 0.975 24 D HN 0.469 nan 8.370 nan 0.000 0.451 25 H N -0.391 118.475 119.070 -0.339 0.000 2.387 25 H HA -0.031 4.525 4.556 0.000 0.000 0.299 25 H C 2.085 177.376 175.328 -0.062 0.000 1.099 25 H CA 1.026 56.862 56.048 -0.353 0.000 1.315 25 H CB 0.093 29.310 29.762 -0.907 0.000 1.380 25 H HN 0.024 nan 8.280 nan 0.000 0.513 26 M N 0.364 119.997 119.600 0.056 0.000 2.175 26 M HA -0.131 4.349 4.480 0.000 0.000 0.264 26 M C 1.953 178.265 176.300 0.021 0.000 1.063 26 M CA 1.428 56.800 55.300 0.121 0.000 1.119 26 M CB -0.558 32.032 32.600 -0.016 0.000 1.377 26 M HN 0.201 nan 8.290 nan 0.000 0.415 27 K N 0.253 120.623 120.400 -0.050 0.000 2.097 27 K HA -0.107 4.213 4.320 0.000 0.000 0.206 27 K C 2.076 178.654 176.600 -0.037 0.000 1.049 27 K CA 1.794 58.048 56.287 -0.056 0.000 0.933 27 K CB -0.088 32.362 32.500 -0.084 0.000 0.717 27 K HN 0.410 nan 8.250 nan 0.000 0.442 28 S N -0.383 115.298 115.700 -0.031 0.000 2.461 28 S HA -0.031 4.439 4.470 0.000 0.000 0.228 28 S C 1.753 176.354 174.600 0.002 0.000 1.005 28 S CA 0.644 58.835 58.200 -0.016 0.000 0.942 28 S CB 0.178 63.365 63.200 -0.022 0.000 0.776 28 S HN 0.025 nan 8.310 nan 0.000 0.514 29 V N 0.020 119.937 119.914 0.005 0.000 3.570 29 V HA 0.429 4.549 4.120 0.000 0.000 0.257 29 V C 0.305 176.309 176.094 -0.150 0.000 1.272 29 V CA -0.118 62.113 62.300 -0.115 0.000 1.079 29 V CB -0.328 31.332 31.823 -0.271 0.000 0.829 29 V HN 0.295 nan 8.190 nan 0.000 0.454 30 I N 3.079 123.612 120.570 -0.061 0.000 2.365 30 I HA 0.383 4.553 4.170 0.000 0.000 0.291 30 I C -1.651 174.459 176.117 -0.011 0.000 1.004 30 I CA -2.250 59.039 61.300 -0.019 0.000 1.311 30 I CB 0.938 38.945 38.000 0.011 0.000 1.401 30 I HN 0.101 nan 8.210 nan 0.000 0.491 31 P HA 0.032 nan 4.420 nan 0.000 0.274 31 P C 0.775 178.073 177.300 -0.003 0.000 1.264 31 P CA -0.197 62.902 63.100 -0.000 0.000 0.795 31 P CB 0.495 32.200 31.700 0.008 0.000 1.064 32 S N 0.175 115.873 115.700 -0.003 0.000 2.359 32 S HA -0.196 4.274 4.470 0.000 0.000 0.224 32 S C 1.272 175.871 174.600 -0.003 0.000 1.035 32 S CA 2.074 60.271 58.200 -0.006 0.000 1.018 32 S CB -1.162 62.035 63.200 -0.005 0.000 0.876 32 S HN 0.664 nan 8.310 nan 0.000 0.448 33 D N 0.352 120.753 120.400 0.003 0.000 2.349 33 D HA 0.205 4.845 4.640 0.000 0.000 0.224 33 D C 0.989 177.295 176.300 0.009 0.000 1.029 33 D CA 0.448 54.452 54.000 0.006 0.000 0.879 33 D CB -0.824 39.982 40.800 0.009 0.000 0.906 33 D HN 0.406 nan 8.370 nan 0.000 0.528 34 G N 0.728 109.534 108.800 0.009 0.000 2.563 34 G HA2 0.434 4.394 3.960 0.000 0.000 0.283 34 G HA3 0.434 4.394 3.960 0.000 0.000 0.283 34 G C -2.322 172.583 174.900 0.009 0.000 1.309 34 G CA -1.245 43.863 45.100 0.014 0.000 1.022 34 G HN 0.041 nan 8.290 nan 0.000 0.501 35 P HA 0.209 nan 4.420 nan 0.000 0.271 35 P C -0.471 176.819 177.300 -0.017 0.000 1.220 35 P CA 0.071 63.176 63.100 0.009 0.000 0.768 35 P CB 1.550 33.264 31.700 0.022 0.000 0.848 36 S N 1.504 117.186 115.700 -0.030 0.000 2.689 36 S HA 0.632 5.102 4.470 0.000 0.000 0.306 36 S C -1.097 173.445 174.600 -0.096 0.000 1.104 36 S CA -0.782 57.377 58.200 -0.067 0.000 0.973 36 S CB 1.334 64.504 63.200 -0.049 0.000 1.121 36 S HN 0.331 nan 8.310 nan 0.000 0.523 37 V N 1.998 121.814 119.914 -0.165 0.000 2.623 37 V HA 0.853 4.973 4.120 0.000 0.000 0.304 37 V C -0.333 175.693 176.094 -0.112 0.000 1.054 37 V CA -0.257 61.944 62.300 -0.166 0.000 0.882 37 V CB 1.085 32.659 31.823 -0.415 0.000 1.002 37 V HN 1.098 nan 8.190 nan 0.000 0.424 38 A N 5.430 128.237 122.820 -0.021 0.000 2.299 38 A HA 0.859 5.179 4.320 0.000 0.000 0.332 38 A C -0.450 177.168 177.584 0.057 0.000 1.131 38 A CA -0.461 51.575 52.037 -0.001 0.000 0.844 38 A CB 1.387 20.388 19.000 0.002 0.000 1.251 38 A HN 1.042 nan 8.150 nan 0.000 0.486 39 c N 0.672 119.299 118.600 0.045 0.000 2.369 39 c HA 0.665 5.235 4.570 0.000 0.000 0.322 39 c C -0.255 173.867 174.090 0.054 0.000 1.258 39 c CA -0.624 55.753 56.329 0.080 0.000 1.487 39 c CB 0.339 42.886 42.510 0.061 0.000 2.165 39 c HN 0.550 nan 8.230 nan 0.000 0.483 40 V N 3.425 123.380 119.914 0.068 0.000 2.444 40 V HA 0.447 4.567 4.120 0.000 0.000 0.294 40 V C -0.025 176.091 176.094 0.038 0.000 1.022 40 V CA -0.556 61.764 62.300 0.033 0.000 0.850 40 V CB 1.515 33.347 31.823 0.015 0.000 0.992 40 V HN 0.835 nan 8.190 nan 0.000 0.426 41 K N 4.561 124.971 120.400 0.016 0.000 2.156 41 K HA 0.594 4.914 4.320 0.000 0.000 0.271 41 K C -0.809 175.787 176.600 -0.008 0.000 0.995 41 K CA -0.674 55.618 56.287 0.008 0.000 0.890 41 K CB 0.865 33.359 32.500 -0.009 0.000 1.073 41 K HN 0.503 nan 8.250 nan 0.000 0.454 42 K N 1.654 122.047 120.400 -0.011 0.000 2.512 42 K HA 0.309 4.629 4.320 0.000 0.000 0.263 42 K C 0.208 176.784 176.600 -0.039 0.000 0.966 42 K CA -0.514 55.757 56.287 -0.028 0.000 0.851 42 K CB 1.752 34.233 32.500 -0.032 0.000 1.395 42 K HN 0.640 nan 8.250 nan 0.000 0.440 43 A N 0.791 123.579 122.820 -0.053 0.000 1.978 43 A HA -0.109 4.211 4.320 0.000 0.000 0.220 43 A C 0.804 178.345 177.584 -0.071 0.000 1.170 43 A CA 2.188 54.186 52.037 -0.065 0.000 0.636 43 A CB -0.239 18.722 19.000 -0.064 0.000 0.810 43 A HN 0.722 nan 8.150 nan 0.000 0.448 44 S N -3.664 111.996 115.700 -0.068 0.000 2.656 44 S HA 0.438 4.908 4.470 0.000 0.000 0.273 44 S C 0.509 175.091 174.600 -0.031 0.000 1.168 44 S CA -0.022 58.146 58.200 -0.054 0.000 0.817 44 S CB 0.114 63.246 63.200 -0.114 0.000 1.146 44 S HN 0.857 nan 8.310 nan 0.000 0.475 45 Y N 0.409 120.734 120.300 0.042 0.000 2.274 45 Y HA 0.094 4.644 4.550 0.000 0.000 0.290 45 Y C 1.825 177.740 175.900 0.024 0.000 1.145 45 Y CA 1.300 59.432 58.100 0.054 0.000 1.203 45 Y CB -0.487 38.030 38.460 0.096 0.000 0.984 45 Y HN 0.498 nan 8.280 nan 0.000 0.533 46 L N 1.209 121.792 121.223 -1.067 0.000 2.109 46 L HA -0.093 4.247 4.340 0.000 0.000 0.207 46 L C 1.609 178.287 176.870 -0.320 0.000 1.086 46 L CA 1.838 56.196 54.840 -0.804 0.000 0.760 46 L CB -0.840 40.720 42.059 -0.832 0.000 0.910 46 L HN 0.160 nan 8.230 nan 0.000 0.437 47 D N -1.103 119.151 120.400 -0.243 0.000 2.144 47 D HA -0.169 4.471 4.640 0.000 0.000 0.200 47 D C 2.346 178.589 176.300 -0.094 0.000 0.978 47 D CA 1.467 55.385 54.000 -0.136 0.000 0.833 47 D CB -0.404 40.332 40.800 -0.105 0.000 0.961 47 D HN 0.411 nan 8.370 nan 0.000 0.470 48 c N 0.460 119.015 118.600 -0.075 0.000 2.413 48 c HA -0.102 4.468 4.570 0.000 0.000 0.276 48 c C 2.809 176.869 174.090 -0.051 0.000 1.236 48 c CA 0.035 56.337 56.329 -0.046 0.000 1.735 48 c CB -0.950 41.557 42.510 -0.005 0.000 2.031 48 c HN 0.335 nan 8.230 nan 0.000 0.474 49 I N 0.413 120.959 120.570 -0.040 0.000 2.069 49 I HA -0.269 3.901 4.170 0.000 0.000 0.237 49 I C 2.825 178.912 176.117 -0.049 0.000 1.053 49 I CA 1.686 62.969 61.300 -0.028 0.000 1.311 49 I CB -0.563 37.435 38.000 -0.004 0.000 1.030 49 I HN 0.316 nan 8.210 nan 0.000 0.398 50 R N 0.538 120.998 120.500 -0.066 0.000 2.139 50 R HA -0.198 4.142 4.340 0.000 0.000 0.243 50 R C 2.329 178.596 176.300 -0.054 0.000 1.145 50 R CA 1.547 57.610 56.100 -0.062 0.000 0.976 50 R CB -0.526 29.731 30.300 -0.072 0.000 0.866 50 R HN 0.453 nan 8.270 nan 0.000 0.449 51 A N 1.142 123.928 122.820 -0.057 0.000 1.873 51 A HA -0.117 4.203 4.320 0.000 0.000 0.215 51 A C 2.155 179.708 177.584 -0.052 0.000 1.186 51 A CA 1.040 53.047 52.037 -0.051 0.000 0.616 51 A CB -0.386 18.583 19.000 -0.052 0.000 0.823 51 A HN 0.151 nan 8.150 nan 0.000 0.442 52 I N -0.037 120.496 120.570 -0.061 0.000 2.226 52 I HA -0.292 3.878 4.170 0.000 0.000 0.245 52 I C 2.923 179.011 176.117 -0.048 0.000 1.100 52 I CA 1.118 62.379 61.300 -0.065 0.000 1.374 52 I CB -0.202 37.749 38.000 -0.083 0.000 1.057 52 I HN 0.352 nan 8.210 nan 0.000 0.413 53 A N 0.359 123.153 122.820 -0.043 0.000 1.933 53 A HA -0.104 4.216 4.320 0.000 0.000 0.218 53 A C 2.316 179.880 177.584 -0.033 0.000 1.175 53 A CA 1.787 53.803 52.037 -0.036 0.000 0.628 53 A CB -0.701 18.276 19.000 -0.038 0.000 0.814 53 A HN 0.431 nan 8.150 nan 0.000 0.444 54 A N -1.576 121.223 122.820 -0.036 0.000 2.251 54 A HA 0.296 4.616 4.320 0.000 0.000 0.209 54 A C 0.914 178.480 177.584 -0.029 0.000 1.187 54 A CA 0.826 52.844 52.037 -0.032 0.000 0.823 54 A CB -0.502 18.478 19.000 -0.034 0.000 0.846 54 A HN 0.768 nan 8.150 nan 0.000 0.486 55 N N -0.765 117.917 118.700 -0.031 0.000 2.818 55 N HA -0.170 4.570 4.740 0.000 0.000 0.250 55 N C 0.332 175.825 175.510 -0.027 0.000 1.108 55 N CA 1.461 54.495 53.050 -0.027 0.000 0.745 55 N CB -1.715 36.760 38.487 -0.021 0.000 1.104 55 N HN 0.699 nan 8.380 nan 0.000 0.557 56 E N -1.202 118.979 120.200 -0.031 0.000 2.340 56 E HA 0.364 4.714 4.350 0.000 0.000 0.194 56 E C 0.561 177.142 176.600 -0.032 0.000 0.996 56 E CA 0.846 57.229 56.400 -0.029 0.000 0.869 56 E CB 0.359 30.041 29.700 -0.030 0.000 0.835 56 E HN 0.491 nan 8.360 nan 0.000 0.493 57 A N 0.142 122.936 122.820 -0.044 0.000 2.593 57 A HA 0.400 4.720 4.320 0.000 0.000 0.290 57 A C -0.837 176.700 177.584 -0.080 0.000 1.126 57 A CA -0.701 51.300 52.037 -0.059 0.000 0.695 57 A CB 1.294 20.249 19.000 -0.075 0.000 1.290 57 A HN -0.080 nan 8.150 nan 0.000 0.414 58 D N -0.672 119.660 120.400 -0.113 0.000 2.482 58 D HA 0.415 5.056 4.640 0.000 0.000 0.251 58 D C 0.361 176.526 176.300 -0.225 0.000 1.073 58 D CA 1.319 55.245 54.000 -0.122 0.000 0.892 58 D CB 1.072 41.831 40.800 -0.068 0.000 1.202 58 D HN 0.815 nan 8.370 nan 0.000 0.496 59 A N 0.812 123.376 122.820 -0.426 0.000 2.488 59 A HA 0.624 4.944 4.320 0.000 0.000 0.298 59 A C -1.427 175.514 177.584 -1.071 0.000 1.044 59 A CA -0.560 51.027 52.037 -0.751 0.000 0.693 59 A CB 2.365 20.730 19.000 -1.058 0.000 1.272 59 A HN -0.061 nan 8.150 nan 0.000 0.402 60 V N 1.141 120.656 119.914 -0.665 0.000 3.049 60 V HA 0.735 4.855 4.120 0.000 0.000 0.309 60 V C -0.588 175.481 176.094 -0.042 0.000 1.148 60 V CA -0.311 61.757 62.300 -0.387 0.000 0.990 60 V CB 2.729 34.464 31.823 -0.146 0.000 1.039 60 V HN 1.048 nan 8.190 nan 0.000 0.430 61 T N 6.895 121.572 114.554 0.205 0.000 2.767 61 T HA 0.658 5.008 4.350 0.000 0.000 0.288 61 T C -0.480 174.358 174.700 0.229 0.000 0.963 61 T CA -0.186 62.095 62.100 0.301 0.000 1.019 61 T CB 0.569 69.701 68.868 0.440 0.000 0.923 61 T HN 0.471 nan 8.240 nan 0.000 0.468 62 L N 2.435 123.768 121.223 0.182 0.000 2.354 62 L HA 0.488 4.829 4.340 0.000 0.000 0.269 62 L C 0.410 177.218 176.870 -0.102 0.000 1.005 62 L CA -1.216 53.654 54.840 0.051 0.000 0.819 62 L CB 1.869 43.967 42.059 0.066 0.000 1.311 62 L HN 0.646 nan 8.230 nan 0.000 0.423 63 D N 1.430 121.555 120.400 -0.457 0.000 2.399 63 D HA 0.061 4.701 4.640 0.000 0.000 0.241 63 D C 0.840 177.111 176.300 -0.049 0.000 1.133 63 D CA 0.340 53.923 54.000 -0.694 0.000 0.890 63 D CB 2.000 42.463 40.800 -0.562 0.000 1.201 63 D HN 0.676 nan 8.370 nan 0.000 0.432 64 A N 3.853 126.786 122.820 0.188 0.000 1.917 64 A HA -0.141 4.179 4.320 0.000 0.000 0.219 64 A C 2.113 179.913 177.584 0.360 0.000 1.182 64 A CA 2.158 54.403 52.037 0.346 0.000 0.633 64 A CB -1.195 18.030 19.000 0.375 0.000 0.819 64 A HN 0.759 nan 8.150 nan 0.000 0.448 65 G N -0.174 108.824 108.800 0.330 0.000 2.469 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 65 G C 1.502 176.522 174.900 0.200 0.000 1.150 65 G CA 1.210 46.468 45.100 0.263 0.000 0.763 65 G HN 0.484 nan 8.290 nan 0.000 0.561 66 L N 0.196 121.475 121.223 0.093 0.000 2.240 66 L HA 0.012 4.353 4.340 0.000 0.000 0.211 66 L C 2.899 179.860 176.870 0.151 0.000 1.106 66 L CA -0.006 54.870 54.840 0.059 0.000 0.793 66 L CB -0.385 41.557 42.059 -0.196 0.000 0.927 66 L HN 0.065 nan 8.230 nan 0.000 0.446 67 V N -0.412 119.609 119.914 0.178 0.000 2.332 67 V HA -0.352 3.768 4.120 0.000 0.000 0.248 67 V C 2.319 178.556 176.094 0.238 0.000 1.055 67 V CA 2.050 64.472 62.300 0.203 0.000 1.038 67 V CB -0.733 31.237 31.823 0.246 0.000 0.651 67 V HN 0.409 nan 8.190 nan 0.000 0.450 68 Y N 1.599 121.999 120.300 0.167 0.000 2.081 68 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 68 Y C 2.405 178.395 175.900 0.149 0.000 1.163 68 Y CA 2.221 60.416 58.100 0.158 0.000 1.135 68 Y CB -0.489 38.013 38.460 0.070 0.000 0.970 68 Y HN 0.306 nan 8.280 nan 0.000 0.498 69 D N 0.104 120.584 120.400 0.134 0.000 2.123 69 D HA -0.203 4.437 4.640 0.000 0.000 0.196 69 D C 2.252 178.541 176.300 -0.017 0.000 0.992 69 D CA 1.600 55.617 54.000 0.028 0.000 0.833 69 D CB -0.634 40.261 40.800 0.158 0.000 0.954 69 D HN 0.507 nan 8.370 nan 0.000 0.455 70 A N -0.126 122.733 122.820 0.065 0.000 2.015 70 A HA -0.184 4.136 4.320 0.000 0.000 0.219 70 A C 2.101 179.707 177.584 0.036 0.000 1.163 70 A CA 1.082 53.152 52.037 0.056 0.000 0.646 70 A CB -0.951 18.106 19.000 0.096 0.000 0.806 70 A HN 0.477 nan 8.150 nan 0.000 0.448 71 Y N 0.081 120.326 120.300 -0.091 0.000 2.200 71 Y HA 0.058 4.608 4.550 0.000 0.000 0.290 71 Y C 0.418 176.239 175.900 -0.133 0.000 1.137 71 Y CA 0.045 58.081 58.100 -0.107 0.000 1.163 71 Y CB -0.195 38.192 38.460 -0.123 0.000 0.988 71 Y HN 0.161 nan 8.280 nan 0.000 0.518 72 L N 1.815 122.685 121.223 -0.588 0.000 2.516 72 L HA 0.046 4.386 4.340 0.000 0.000 0.288 72 L C 0.779 177.409 176.870 -0.400 0.000 1.246 72 L CA 0.695 55.146 54.840 -0.647 0.000 0.844 72 L CB -0.263 41.539 42.059 -0.428 0.000 1.106 72 L HN 0.328 nan 8.230 nan 0.000 0.509 73 A N 4.829 127.439 122.820 -0.349 0.000 2.483 73 A HA 0.446 4.766 4.320 0.000 0.000 0.238 73 A C -1.467 176.031 177.584 -0.144 0.000 1.070 73 A CA -0.591 51.324 52.037 -0.202 0.000 0.770 73 A CB -0.452 18.451 19.000 -0.160 0.000 1.008 73 A HN 0.752 nan 8.150 nan 0.000 0.497 74 P HA 0.119 nan 4.420 nan 0.000 0.266 74 P C 0.191 177.445 177.300 -0.075 0.000 1.381 74 P CA 0.125 63.175 63.100 -0.084 0.000 0.940 74 P CB 0.003 31.666 31.700 -0.061 0.000 1.435 75 N N 1.028 119.676 118.700 -0.087 0.000 2.135 75 N HA -0.089 4.651 4.740 0.000 0.000 0.186 75 N C 0.042 175.525 175.510 -0.044 0.000 1.027 75 N CA 0.448 53.461 53.050 -0.062 0.000 0.849 75 N CB -0.707 37.746 38.487 -0.057 0.000 1.002 75 N HN 0.028 nan 8.380 nan 0.000 0.425 76 N N 0.298 118.962 118.700 -0.060 0.000 2.696 76 N HA -0.142 4.598 4.740 0.000 0.000 0.256 76 N C -1.448 174.098 175.510 0.059 0.000 1.031 76 N CA -0.049 53.006 53.050 0.007 0.000 0.730 76 N CB -0.930 37.560 38.487 0.005 0.000 0.894 76 N HN 0.240 nan 8.380 nan 0.000 0.544 77 L N -0.084 121.185 121.223 0.077 0.000 2.344 77 L HA 0.528 4.868 4.340 0.000 0.000 0.272 77 L C 0.487 177.407 176.870 0.083 0.000 1.035 77 L CA -0.693 54.184 54.840 0.061 0.000 0.807 77 L CB 1.142 43.222 42.059 0.035 0.000 1.237 77 L HN 0.004 nan 8.230 nan 0.000 0.442 78 K N 2.454 122.874 120.400 0.033 0.000 2.324 78 K HA 0.469 4.789 4.320 0.000 0.000 0.253 78 K C -2.530 174.051 176.600 -0.033 0.000 0.932 78 K CA -2.290 53.998 56.287 0.002 0.000 0.799 78 K CB 1.938 34.434 32.500 -0.007 0.000 1.154 78 K HN 0.191 nan 8.250 nan 0.000 0.425 79 P HA 0.082 nan 4.420 nan 0.000 0.268 79 P C 0.173 177.382 177.300 -0.153 0.000 1.204 79 P CA -0.095 62.897 63.100 -0.179 0.000 0.768 79 P CB 1.035 32.456 31.700 -0.466 0.000 0.842 80 V N 2.860 122.723 119.914 -0.085 0.000 3.305 80 V HA 0.090 4.210 4.120 0.000 0.000 0.247 80 V C 0.335 176.446 176.094 0.029 0.000 1.426 80 V CA 0.470 62.754 62.300 -0.026 0.000 1.162 80 V CB 1.034 32.862 31.823 0.009 0.000 0.961 80 V HN 0.258 nan 8.190 nan 0.000 0.449 81 V N 0.991 120.956 119.914 0.086 0.000 2.569 81 V HA 0.813 4.933 4.120 0.000 0.000 0.301 81 V C -0.345 175.892 176.094 0.239 0.000 1.044 81 V CA -0.517 61.897 62.300 0.191 0.000 0.874 81 V CB 1.518 33.488 31.823 0.245 0.000 1.002 81 V HN 0.267 nan 8.190 nan 0.000 0.424 82 A N 3.849 126.851 122.820 0.304 0.000 2.301 82 A HA 0.693 5.013 4.320 0.000 0.000 0.312 82 A C 0.058 177.942 177.584 0.501 0.000 1.182 82 A CA -0.509 51.758 52.037 0.383 0.000 0.826 82 A CB 0.419 19.652 19.000 0.388 0.000 1.134 82 A HN 0.836 nan 8.150 nan 0.000 0.501 83 E N 0.692 121.153 120.200 0.435 0.000 2.392 83 E HA 0.361 4.711 4.350 0.000 0.000 0.264 83 E C -0.811 175.750 176.600 -0.065 0.000 1.024 83 E CA 0.374 56.872 56.400 0.164 0.000 0.903 83 E CB 0.601 30.290 29.700 -0.018 0.000 0.963 83 E HN 0.553 nan 8.360 nan 0.000 0.432 84 F N 0.788 120.510 119.950 -0.381 0.000 2.561 84 F HA 0.609 5.136 4.527 0.000 0.000 0.321 84 F C -1.167 174.272 175.800 -0.602 0.000 1.065 84 F CA -0.966 56.788 58.000 -0.410 0.000 0.934 84 F CB 0.716 39.635 39.000 -0.135 0.000 1.215 84 F HN 0.285 nan 8.300 nan 0.000 0.471 85 Y N 0.355 120.714 120.300 0.099 0.000 2.805 85 Y HA 0.735 5.285 4.550 0.000 0.000 0.321 85 Y C 1.265 177.170 175.900 0.008 0.000 1.203 85 Y CA -0.427 57.664 58.100 -0.014 0.000 1.165 85 Y CB 0.978 39.379 38.460 -0.099 0.000 1.371 85 Y HN 1.000 nan 8.280 nan 0.000 0.564 86 G N 0.632 109.517 108.800 0.142 0.000 4.766 86 G HA2 -0.235 3.725 3.960 0.000 0.000 0.314 86 G HA3 -0.235 3.725 3.960 0.000 0.000 0.314 86 G C 0.059 174.689 174.900 -0.450 0.000 1.427 86 G CA 0.640 45.688 45.100 -0.087 0.000 1.024 86 G HN 1.472 nan 8.290 nan 0.000 0.754 87 S N -1.141 114.328 115.700 -0.386 0.000 2.615 87 S HA 0.695 5.165 4.470 0.000 0.000 0.269 87 S C 0.474 175.016 174.600 -0.096 0.000 1.161 87 S CA 0.350 58.251 58.200 -0.499 0.000 0.817 87 S CB 1.636 64.665 63.200 -0.284 0.000 1.131 87 S HN 0.635 nan 8.310 nan 0.000 0.467 88 K N 0.308 120.689 120.400 -0.032 0.000 2.148 88 K HA -0.020 4.300 4.320 0.000 0.000 0.204 88 K C 0.880 177.484 176.600 0.006 0.000 1.050 88 K CA 1.585 57.964 56.287 0.154 0.000 0.942 88 K CB -0.222 32.343 32.500 0.108 0.000 0.724 88 K HN 0.607 nan 8.250 nan 0.000 0.446 89 E N 0.612 120.788 120.200 -0.039 0.000 2.481 89 E HA -0.026 4.324 4.350 0.000 0.000 0.195 89 E C -0.032 176.531 176.600 -0.063 0.000 1.047 89 E CA 0.511 56.880 56.400 -0.052 0.000 0.867 89 E CB 0.242 29.915 29.700 -0.045 0.000 0.858 89 E HN 0.154 nan 8.360 nan 0.000 0.513 90 D N 0.430 120.788 120.400 -0.070 0.000 2.586 90 D HA 0.087 4.727 4.640 0.000 0.000 0.254 90 D C -2.715 173.546 176.300 -0.064 0.000 1.248 90 D CA -1.762 52.202 54.000 -0.060 0.000 0.843 90 D CB 0.919 41.694 40.800 -0.041 0.000 1.332 90 D HN -0.127 nan 8.370 nan 0.000 0.523 91 P HA 0.138 nan 4.420 nan 0.000 0.273 91 P C -0.389 176.876 177.300 -0.059 0.000 1.319 91 P CA -0.057 62.895 63.100 -0.247 0.000 0.885 91 P CB 0.494 31.763 31.700 -0.717 0.000 1.015 92 Q N 1.825 121.648 119.800 0.038 0.000 2.294 92 Q HA 0.208 4.548 4.340 0.000 0.000 0.257 92 Q C 0.530 176.565 176.000 0.058 0.000 0.955 92 Q CA -0.013 55.739 55.803 -0.086 0.000 0.936 92 Q CB 0.799 29.352 28.738 -0.309 0.000 1.188 92 Q HN 0.424 nan 8.270 nan 0.000 0.420 93 T N 0.338 114.979 114.554 0.145 0.000 3.264 93 T HA 0.364 4.714 4.350 0.000 0.000 0.257 93 T C -0.242 174.671 174.700 0.355 0.000 0.976 93 T CA -0.408 61.859 62.100 0.278 0.000 0.908 93 T CB -0.647 68.376 68.868 0.260 0.000 1.082 93 T HN 0.406 nan 8.240 nan 0.000 0.567 94 F N -0.568 119.495 119.950 0.189 0.000 2.645 94 F HA 0.805 5.332 4.527 0.000 0.000 0.310 94 F C -1.337 174.407 175.800 -0.094 0.000 1.102 94 F CA -2.196 55.788 58.000 -0.028 0.000 0.952 94 F CB 1.008 39.861 39.000 -0.244 0.000 1.326 94 F HN 0.098 nan 8.300 nan 0.000 0.456 95 Y N -0.909 119.198 120.300 -0.322 0.000 2.665 95 Y HA 0.783 5.333 4.550 0.000 0.000 0.336 95 Y C -2.079 173.391 175.900 -0.717 0.000 1.085 95 Y CA -2.732 54.954 58.100 -0.690 0.000 1.096 95 Y CB 0.758 38.787 38.460 -0.718 0.000 1.301 95 Y HN 0.604 nan 8.280 nan 0.000 0.493 96 Y N 0.861 120.765 120.300 -0.660 0.000 2.341 96 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 96 Y C 0.136 175.958 175.900 -0.130 0.000 1.014 96 Y CA -1.035 56.813 58.100 -0.419 0.000 1.111 96 Y CB 1.758 39.941 38.460 -0.461 0.000 1.194 96 Y HN 0.874 nan 8.280 nan 0.000 0.462 97 A N 3.782 126.676 122.820 0.123 0.000 2.309 97 A HA 0.643 4.964 4.320 0.000 0.000 0.290 97 A C -0.313 177.445 177.584 0.289 0.000 1.206 97 A CA -0.435 51.732 52.037 0.217 0.000 0.850 97 A CB -0.380 18.715 19.000 0.159 0.000 1.118 97 A HN 0.688 nan 8.150 nan 0.000 0.523 98 V N -0.686 119.406 119.914 0.297 0.000 3.074 98 V HA 0.956 5.076 4.120 0.000 0.000 0.314 98 V C 0.038 176.304 176.094 0.286 0.000 1.117 98 V CA -0.615 61.855 62.300 0.284 0.000 1.014 98 V CB 1.642 33.617 31.823 0.253 0.000 1.057 98 V HN 1.492 nan 8.190 nan 0.000 0.438 99 A N 1.951 124.913 122.820 0.236 0.000 2.285 99 A HA 0.799 5.120 4.320 0.000 0.000 0.310 99 A C -0.560 177.054 177.584 0.050 0.000 1.266 99 A CA -0.560 51.549 52.037 0.121 0.000 0.832 99 A CB 0.834 19.953 19.000 0.199 0.000 1.163 99 A HN 1.134 nan 8.150 nan 0.000 0.499 100 V N 3.182 123.102 119.914 0.010 0.000 2.539 100 V HA 0.650 4.770 4.120 0.000 0.000 0.292 100 V C 0.280 176.413 176.094 0.064 0.000 1.045 100 V CA -0.246 62.098 62.300 0.073 0.000 0.945 100 V CB 1.239 33.139 31.823 0.129 0.000 0.993 100 V HN 1.038 nan 8.190 nan 0.000 0.464 101 V N 1.132 121.108 119.914 0.103 0.000 3.159 101 V HA 0.630 4.750 4.120 0.000 0.000 0.308 101 V C -0.634 175.493 176.094 0.054 0.000 1.190 101 V CA -1.300 61.033 62.300 0.055 0.000 1.037 101 V CB 2.037 33.805 31.823 -0.093 0.000 1.060 101 V HN 0.706 nan 8.190 nan 0.000 0.437 102 K N 1.358 121.723 120.400 -0.058 0.000 2.270 102 K HA 0.320 4.640 4.320 0.000 0.000 0.276 102 K C -0.086 176.407 176.600 -0.178 0.000 1.023 102 K CA -0.469 55.685 56.287 -0.222 0.000 0.955 102 K CB 1.095 33.436 32.500 -0.264 0.000 0.975 102 K HN 0.716 nan 8.250 nan 0.000 0.471 103 K N 1.968 122.258 120.400 -0.183 0.000 2.485 103 K HA -0.116 4.204 4.320 0.000 0.000 0.277 103 K C -0.660 175.867 176.600 -0.122 0.000 0.990 103 K CA 0.563 56.773 56.287 -0.127 0.000 0.994 103 K CB 0.230 32.669 32.500 -0.101 0.000 0.906 103 K HN 0.547 nan 8.250 nan 0.000 0.488 104 D N 1.594 121.927 120.400 -0.112 0.000 2.689 104 D HA -0.143 4.497 4.640 0.000 0.000 0.237 104 D C 0.252 176.500 176.300 -0.086 0.000 1.148 104 D CA 1.504 55.450 54.000 -0.091 0.000 0.656 104 D CB -1.289 39.473 40.800 -0.064 0.000 1.050 104 D HN 0.566 nan 8.370 nan 0.000 0.426 105 S N -2.099 113.525 115.700 -0.127 0.000 2.540 105 S HA 0.470 4.940 4.470 0.000 0.000 0.218 105 S C 1.726 176.309 174.600 -0.028 0.000 0.977 105 S CA 0.736 58.899 58.200 -0.061 0.000 0.918 105 S CB 1.312 64.494 63.200 -0.030 0.000 0.806 105 S HN 0.940 nan 8.310 nan 0.000 0.496 106 G N 2.307 111.040 108.800 -0.111 0.000 4.677 106 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 106 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 106 G C 0.064 174.927 174.900 -0.062 0.000 1.506 106 G CA -0.151 44.930 45.100 -0.032 0.000 1.016 106 G HN 0.946 nan 8.290 nan 0.000 0.653 107 F N 2.505 122.460 119.950 0.009 0.000 2.586 107 F HA 0.703 5.230 4.527 0.000 0.000 0.344 107 F C 0.497 176.317 175.800 0.033 0.000 1.188 107 F CA -0.315 57.698 58.000 0.022 0.000 1.359 107 F CB 0.321 39.338 39.000 0.029 0.000 1.129 107 F HN 0.438 nan 8.300 nan 0.000 0.609 108 Q N 1.786 121.714 119.800 0.215 0.000 2.486 108 Q HA 0.295 4.635 4.340 0.000 0.000 0.274 108 Q C 0.991 177.149 176.000 0.264 0.000 1.076 108 Q CA -0.984 54.903 55.803 0.140 0.000 0.872 108 Q CB 1.450 30.241 28.738 0.088 0.000 1.383 108 Q HN 0.952 nan 8.270 nan 0.000 0.478 109 M N 2.076 121.795 119.600 0.199 0.000 2.089 109 M HA -0.242 4.238 4.480 0.000 0.000 0.257 109 M C 1.098 177.528 176.300 0.218 0.000 1.071 109 M CA 2.196 57.632 55.300 0.226 0.000 1.096 109 M CB -0.459 32.237 32.600 0.161 0.000 1.330 109 M HN 0.697 nan 8.290 nan 0.000 0.403 110 N N -0.369 118.427 118.700 0.160 0.000 2.434 110 N HA -0.071 4.669 4.740 0.000 0.000 0.196 110 N C 0.215 175.810 175.510 0.142 0.000 1.183 110 N CA 0.452 53.584 53.050 0.136 0.000 0.849 110 N CB -0.391 38.149 38.487 0.089 0.000 0.992 110 N HN 0.653 nan 8.380 nan 0.000 0.460 111 Q N -0.026 119.879 119.800 0.175 0.000 2.135 111 Q HA 0.334 4.674 4.340 0.000 0.000 0.231 111 Q C 1.087 177.134 176.000 0.078 0.000 0.817 111 Q CA -0.199 55.681 55.803 0.128 0.000 1.073 111 Q CB 0.666 29.502 28.738 0.164 0.000 1.176 111 Q HN 0.250 nan 8.270 nan 0.000 0.478 112 L N 0.210 121.522 121.223 0.148 0.000 2.376 112 L HA 0.009 4.349 4.340 0.000 0.000 0.219 112 L C 1.175 177.877 176.870 -0.280 0.000 1.133 112 L CA 0.471 55.377 54.840 0.109 0.000 0.816 112 L CB -0.092 42.235 42.059 0.446 0.000 0.933 112 L HN 0.229 nan 8.230 nan 0.000 0.449 113 R N 0.611 120.756 120.500 -0.592 0.000 2.485 113 R HA 0.018 4.358 4.340 0.000 0.000 0.304 113 R C 1.056 176.981 176.300 -0.625 0.000 0.934 113 R CA 1.020 56.392 56.100 -1.213 0.000 1.102 113 R CB -0.029 29.834 30.300 -0.729 0.000 0.906 113 R HN 0.347 nan 8.270 nan 0.000 0.407 114 G N 2.952 111.409 108.800 -0.572 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 -0.329 174.479 174.900 -0.154 0.000 0.977 114 G CA 0.155 45.099 45.100 -0.260 0.000 0.652 114 G HN 0.503 nan 8.290 nan 0.000 0.531 115 K N 0.344 120.665 120.400 -0.132 0.000 2.106 115 K HA 0.537 4.857 4.320 0.000 0.000 0.246 115 K C 0.413 177.053 176.600 0.066 0.000 0.987 115 K CA -0.548 55.658 56.287 -0.135 0.000 0.904 115 K CB 0.966 33.211 32.500 -0.425 0.000 1.071 115 K HN 0.326 nan 8.250 nan 0.000 0.453 116 K N 1.040 121.423 120.400 -0.027 0.000 2.227 116 K HA 0.212 4.532 4.320 0.000 0.000 0.280 116 K C -0.025 176.493 176.600 -0.137 0.000 1.041 116 K CA -0.407 55.865 56.287 -0.025 0.000 0.905 116 K CB 1.010 33.494 32.500 -0.028 0.000 1.068 116 K HN 0.665 nan 8.250 nan 0.000 0.470 117 S N 0.939 116.477 115.700 -0.269 0.000 2.549 117 S HA 0.464 4.934 4.470 0.000 0.000 0.297 117 S C -0.276 174.175 174.600 -0.248 0.000 1.115 117 S CA -0.912 57.035 58.200 -0.420 0.000 1.059 117 S CB 0.966 63.599 63.200 -0.945 0.000 1.046 117 S HN 0.596 nan 8.310 nan 0.000 0.506 118 c N 3.833 122.249 118.600 -0.307 0.000 2.301 118 c HA 0.593 5.163 4.570 0.000 0.000 0.323 118 c C 0.027 174.030 174.090 -0.145 0.000 1.265 118 c CA -0.639 55.590 56.329 -0.167 0.000 1.503 118 c CB -0.852 41.547 42.510 -0.186 0.000 2.195 118 c HN 0.875 nan 8.230 nan 0.000 0.477 119 H N 1.183 120.348 119.070 0.158 0.000 2.573 119 H HA 0.269 4.825 4.556 0.000 0.000 0.351 119 H C 1.074 176.474 175.328 0.120 0.000 1.163 119 H CA 0.014 56.199 56.048 0.229 0.000 1.205 119 H CB 1.934 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 -0.025 114.638 114.554 0.183 0.000 2.777 120 T HA 0.119 4.469 4.350 0.000 0.000 0.266 120 T C 0.984 175.594 174.700 -0.150 0.000 1.040 120 T CA 0.691 62.748 62.100 -0.073 0.000 1.141 120 T CB 0.115 68.838 68.868 -0.241 0.000 0.868 120 T HN 0.777 nan 8.240 nan 0.000 0.444 121 G N 0.535 109.328 108.800 -0.012 0.000 2.443 121 G HA2 0.428 4.388 3.960 0.000 0.000 0.303 121 G HA3 0.428 4.388 3.960 0.000 0.000 0.303 121 G C -1.535 173.308 174.900 -0.094 0.000 1.613 121 G CA -0.831 44.240 45.100 -0.047 0.000 0.879 121 G HN 0.545 nan 8.290 nan 0.000 0.632 122 L N 2.041 123.103 121.223 -0.268 0.000 2.513 122 L HA 0.482 4.822 4.340 0.000 0.000 0.272 122 L C 1.481 178.077 176.870 -0.457 0.000 1.187 122 L CA 2.611 57.017 54.840 -0.723 0.000 0.895 122 L CB 0.633 42.266 42.059 -0.709 0.000 1.147 122 L HN 2.240 nan 8.230 nan 0.000 0.483 123 G N 3.354 111.859 108.800 -0.490 0.000 2.258 123 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 123 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 123 G C 0.655 175.606 174.900 0.085 0.000 1.006 123 G CA 0.185 45.242 45.100 -0.071 0.000 0.620 123 G HN 0.687 nan 8.290 nan 0.000 0.511 124 R N 0.953 121.491 120.500 0.062 0.000 2.637 124 R HA 0.610 4.950 4.340 0.000 0.000 0.269 124 R C 1.545 177.981 176.300 0.227 0.000 1.089 124 R CA 0.168 56.319 56.100 0.084 0.000 1.177 124 R CB 0.552 30.834 30.300 -0.030 0.000 1.091 124 R HN 0.189 nan 8.270 nan 0.000 0.540 125 S N 1.063 116.911 115.700 0.248 0.000 2.355 125 S HA -0.184 4.286 4.470 0.000 0.000 0.210 125 S C 1.939 176.689 174.600 0.250 0.000 1.035 125 S CA 1.433 59.799 58.200 0.276 0.000 1.011 125 S CB -0.369 62.963 63.200 0.220 0.000 1.000 125 S HN 0.759 nan 8.310 nan 0.000 0.423 126 A N 1.049 124.058 122.820 0.316 0.000 1.969 126 A HA 0.121 4.441 4.320 0.000 0.000 0.218 126 A C 2.208 179.985 177.584 0.322 0.000 1.169 126 A CA 1.670 53.908 52.037 0.335 0.000 0.635 126 A CB -1.182 18.126 19.000 0.514 0.000 0.810 126 A HN 0.549 nan 8.150 nan 0.000 0.445 127 G N -2.984 106.000 108.800 0.307 0.000 2.511 127 G HA2 0.030 3.990 3.960 0.000 0.000 0.217 127 G HA3 0.030 3.990 3.960 0.000 0.000 0.217 127 G C 1.135 176.328 174.900 0.488 0.000 1.133 127 G CA 0.906 46.223 45.100 0.362 0.000 0.792 127 G HN 0.635 nan 8.290 nan 0.000 0.539 128 W N -0.494 120.876 121.300 0.117 0.000 5.056 128 W HA 0.045 4.705 4.660 0.000 0.000 0.174 128 W C 1.345 177.863 176.519 -0.002 0.000 2.712 128 W CA 0.185 57.557 57.345 0.045 0.000 2.038 128 W CB -0.487 28.975 29.460 0.003 0.000 1.247 128 W HN 0.047 nan 8.180 nan 0.000 0.926 129 N N 1.741 120.571 118.700 0.217 0.000 2.091 129 N HA -0.214 4.526 4.740 0.000 0.000 0.193 129 N C 1.494 176.981 175.510 -0.038 0.000 1.021 129 N CA 2.515 55.608 53.050 0.073 0.000 0.862 129 N CB -0.659 37.936 38.487 0.181 0.000 1.018 129 N HN 0.137 nan 8.380 nan 0.000 0.429 130 I N 0.702 121.285 120.570 0.021 0.000 2.206 130 I HA -0.071 4.099 4.170 0.000 0.000 0.239 130 I C -0.662 175.397 176.117 -0.097 0.000 1.078 130 I CA 0.906 62.208 61.300 0.003 0.000 1.367 130 I CB -2.277 35.762 38.000 0.064 0.000 1.078 130 I HN 0.016 nan 8.210 nan 0.000 0.413 131 P HA -0.126 nan 4.420 nan 0.000 0.214 131 P C 2.023 179.103 177.300 -0.367 0.000 1.163 131 P CA 1.385 64.270 63.100 -0.358 0.000 0.883 131 P CB -0.038 31.092 31.700 -0.950 0.000 0.788 132 I N -0.492 119.776 120.570 -0.503 0.000 2.208 132 I HA -0.143 4.027 4.170 0.000 0.000 0.245 132 I C 2.469 178.395 176.117 -0.318 0.000 1.097 132 I CA 2.016 62.992 61.300 -0.541 0.000 1.363 132 I CB -2.311 35.079 38.000 -1.017 0.000 1.051 132 I HN 0.029 nan 8.210 nan 0.000 0.413 133 G N 1.285 109.927 108.800 -0.263 0.000 2.469 133 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 133 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 133 G C 1.632 176.468 174.900 -0.106 0.000 1.150 133 G CA 0.275 45.274 45.100 -0.168 0.000 0.763 133 G HN 0.236 nan 8.290 nan 0.000 0.561 134 L N -0.453 120.705 121.223 -0.108 0.000 2.291 134 L HA 0.137 4.477 4.340 0.000 0.000 0.214 134 L C 2.441 179.259 176.870 -0.088 0.000 1.120 134 L CA 0.866 55.665 54.840 -0.069 0.000 0.799 134 L CB -0.410 41.627 42.059 -0.037 0.000 0.925 134 L HN 0.171 nan 8.230 nan 0.000 0.446 135 L N -2.600 118.527 121.223 -0.161 0.000 2.470 135 L HA -0.018 4.322 4.340 0.000 0.000 0.219 135 L C 2.106 178.812 176.870 -0.274 0.000 1.071 135 L CA 0.629 55.306 54.840 -0.272 0.000 0.850 135 L CB -1.158 40.617 42.059 -0.473 0.000 1.040 135 L HN 0.116 nan 8.230 nan 0.000 0.475 136 Y N 0.134 120.250 120.300 -0.307 0.000 2.181 136 Y HA -0.413 4.137 4.550 0.000 0.000 0.279 136 Y C 2.446 178.229 175.900 -0.194 0.000 1.228 136 Y CA 2.236 60.185 58.100 -0.253 0.000 1.164 136 Y CB -0.299 38.045 38.460 -0.194 0.000 0.959 136 Y HN 0.215 nan 8.280 nan 0.000 0.521 137 c N 0.287 118.837 118.600 -0.083 0.000 2.696 137 c HA 0.092 4.662 4.570 0.000 0.000 0.264 137 c C 0.784 174.796 174.090 -0.129 0.000 1.288 137 c CA 0.683 56.959 56.329 -0.089 0.000 1.717 137 c CB -1.378 41.153 42.510 0.035 0.000 1.893 137 c HN 0.739 nan 8.230 nan 0.000 0.577 138 D N -0.401 119.903 120.400 -0.159 0.000 2.804 138 D HA 0.286 4.926 4.640 0.000 0.000 0.308 138 D C -0.073 176.115 176.300 -0.188 0.000 1.371 138 D CA -0.139 53.786 54.000 -0.125 0.000 0.823 138 D CB -0.223 40.548 40.800 -0.049 0.000 1.126 138 D HN 0.237 nan 8.370 nan 0.000 0.467 139 L N 0.612 121.646 121.223 -0.316 0.000 2.439 139 L HA 0.465 4.805 4.340 0.000 0.000 0.261 139 L C -1.862 174.909 176.870 -0.166 0.000 1.153 139 L CA -1.953 52.702 54.840 -0.308 0.000 0.808 139 L CB 0.669 42.467 42.059 -0.435 0.000 1.126 139 L HN 0.033 nan 8.230 nan 0.000 0.460 140 P HA 0.154 nan 4.420 nan 0.000 0.279 140 P C -1.202 176.047 177.300 -0.085 0.000 1.239 140 P CA -0.522 62.548 63.100 -0.050 0.000 0.789 140 P CB 0.699 32.400 31.700 0.002 0.000 0.933 141 E N 3.097 123.252 120.200 -0.074 0.000 2.354 141 E HA 0.248 4.598 4.350 0.000 0.000 0.269 141 E C -1.619 174.964 176.600 -0.029 0.000 1.036 141 E CA -1.492 54.868 56.400 -0.066 0.000 0.876 141 E CB -0.233 29.435 29.700 -0.054 0.000 1.009 141 E HN 0.453 nan 8.360 nan 0.000 0.416 142 P HA 0.164 nan 4.420 nan 0.000 0.280 142 P C -0.183 177.092 177.300 -0.042 0.000 1.244 142 P CA -0.278 62.810 63.100 -0.021 0.000 0.784 142 P CB 0.960 32.666 31.700 0.010 0.000 0.913 143 R N 1.089 121.539 120.500 -0.084 0.000 2.313 143 R HA 0.104 4.444 4.340 0.000 0.000 0.199 143 R C 0.718 177.023 176.300 0.007 0.000 0.958 143 R CA 0.361 56.376 56.100 -0.142 0.000 1.047 143 R CB 0.199 30.246 30.300 -0.422 0.000 0.955 143 R HN 0.436 nan 8.270 nan 0.000 0.481 144 K N 1.891 122.316 120.400 0.042 0.000 2.323 144 K HA 0.292 4.613 4.320 0.000 0.000 0.259 144 K C -2.354 174.294 176.600 0.081 0.000 0.947 144 K CA -2.061 54.273 56.287 0.079 0.000 0.819 144 K CB 1.635 34.186 32.500 0.085 0.000 1.109 144 K HN -0.183 nan 8.250 nan 0.000 0.429 145 P HA 0.036 nan 4.420 nan 0.000 0.276 145 P C 0.443 177.768 177.300 0.042 0.000 1.252 145 P CA -0.601 62.555 63.100 0.093 0.000 0.802 145 P CB 0.821 32.609 31.700 0.146 0.000 1.035 146 L N 1.561 122.812 121.223 0.048 0.000 2.017 146 L HA -0.186 4.154 4.340 0.000 0.000 0.208 146 L C 2.141 179.003 176.870 -0.013 0.000 1.073 146 L CA 2.061 56.947 54.840 0.077 0.000 0.745 146 L CB -1.219 40.946 42.059 0.177 0.000 0.894 146 L HN 0.328 nan 8.230 nan 0.000 0.432 147 E N -0.296 119.769 120.200 -0.225 0.000 2.130 147 E HA -0.291 4.060 4.350 0.000 0.000 0.196 147 E C 2.206 178.574 176.600 -0.387 0.000 0.998 147 E CA 1.725 57.825 56.400 -0.499 0.000 0.806 147 E CB -0.236 28.569 29.700 -1.492 0.000 0.738 147 E HN 0.450 nan 8.360 nan 0.000 0.459 148 K N -0.038 120.194 120.400 -0.281 0.000 2.057 148 K HA -0.067 4.253 4.320 0.000 0.000 0.206 148 K C 2.047 178.696 176.600 0.081 0.000 1.050 148 K CA 1.148 57.490 56.287 0.091 0.000 0.935 148 K CB -0.096 32.542 32.500 0.229 0.000 0.715 148 K HN 0.154 nan 8.250 nan 0.000 0.439 149 A N 0.457 123.293 122.820 0.028 0.000 1.930 149 A HA -0.074 4.246 4.320 0.000 0.000 0.217 149 A C 2.185 179.786 177.584 0.028 0.000 1.175 149 A CA 1.341 53.381 52.037 0.005 0.000 0.627 149 A CB -0.486 18.471 19.000 -0.073 0.000 0.815 149 A HN 0.156 nan 8.150 nan 0.000 0.443 150 V N -0.067 119.875 119.914 0.047 0.000 2.270 150 V HA -0.236 3.884 4.120 0.000 0.000 0.245 150 V C 3.076 179.351 176.094 0.302 0.000 1.043 150 V CA 1.933 64.312 62.300 0.132 0.000 1.014 150 V CB -1.277 30.647 31.823 0.169 0.000 0.645 150 V HN 0.595 nan 8.190 nan 0.000 0.447 151 A N 0.472 123.446 122.820 0.256 0.000 1.940 151 A HA -0.245 4.075 4.320 0.000 0.000 0.219 151 A C 1.962 179.691 177.584 0.240 0.000 1.176 151 A CA 2.235 54.439 52.037 0.278 0.000 0.631 151 A CB -0.672 18.475 19.000 0.246 0.000 0.814 151 A HN 0.613 nan 8.150 nan 0.000 0.446 152 N N -1.588 117.224 118.700 0.187 0.000 2.409 152 N HA -0.009 4.731 4.740 0.000 0.000 0.179 152 N C 1.205 176.784 175.510 0.115 0.000 1.032 152 N CA 0.906 54.037 53.050 0.135 0.000 0.898 152 N CB -0.461 38.087 38.487 0.101 0.000 0.971 152 N HN 0.595 nan 8.380 nan 0.000 0.441 153 F N 0.426 120.352 119.950 -0.041 0.000 2.149 153 F HA 0.159 4.686 4.527 0.000 0.000 0.294 153 F C 0.389 176.055 175.800 -0.224 0.000 1.095 153 F CA 0.499 58.382 58.000 -0.195 0.000 1.276 153 F CB -0.097 38.688 39.000 -0.359 0.000 1.023 153 F HN -0.252 nan 8.300 nan 0.000 0.480 154 F N 0.459 120.478 119.950 0.116 0.000 2.375 154 F HA 0.197 4.724 4.527 0.000 0.000 0.313 154 F C 1.371 177.162 175.800 -0.016 0.000 1.176 154 F CA -0.334 57.670 58.000 0.007 0.000 1.142 154 F CB 0.416 39.530 39.000 0.189 0.000 1.275 154 F HN -0.114 nan 8.300 nan 0.000 0.544 155 S N 0.491 116.295 115.700 0.172 0.000 2.945 155 S HA 0.558 5.028 4.470 0.000 0.000 0.227 155 S C 0.072 174.744 174.600 0.120 0.000 1.353 155 S CA -0.019 58.238 58.200 0.095 0.000 1.236 155 S CB -0.931 62.282 63.200 0.023 0.000 1.069 155 S HN 1.389 nan 8.310 nan 0.000 0.509 156 G N 0.771 109.679 108.800 0.180 0.000 2.712 156 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 156 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 156 G C -0.501 174.484 174.900 0.140 0.000 1.181 156 G CA -0.502 44.692 45.100 0.155 0.000 0.762 156 G HN 1.680 nan 8.290 nan 0.000 0.641 157 S N -1.244 114.543 115.700 0.145 0.000 2.727 157 S HA 0.758 5.228 4.470 0.000 0.000 0.278 157 S C -0.777 173.922 174.600 0.164 0.000 1.186 157 S CA -0.279 57.994 58.200 0.123 0.000 0.836 157 S CB 1.861 65.145 63.200 0.140 0.000 1.186 157 S HN 2.297 nan 8.310 nan 0.000 0.499 158 c N 1.639 120.363 118.600 0.206 0.000 2.321 158 c HA 0.839 5.409 4.570 0.000 0.000 0.323 158 c C 0.072 174.332 174.090 0.284 0.000 1.191 158 c CA 0.155 56.619 56.329 0.226 0.000 1.455 158 c CB -0.640 41.999 42.510 0.216 0.000 2.083 158 c HN 1.093 nan 8.230 nan 0.000 0.442 159 A N 7.997 130.930 122.820 0.189 0.000 2.786 159 A HA 0.629 4.949 4.320 0.000 0.000 0.346 159 A C -2.704 174.920 177.584 0.068 0.000 1.265 159 A CA -1.181 50.903 52.037 0.078 0.000 0.858 159 A CB 0.001 18.946 19.000 -0.092 0.000 1.118 159 A HN 0.710 nan 8.150 nan 0.000 0.482 160 P HA 0.202 nan 4.420 nan 0.000 0.264 160 P C 0.494 177.885 177.300 0.152 0.000 1.183 160 P CA 0.419 63.647 63.100 0.213 0.000 0.763 160 P CB 0.243 32.162 31.700 0.366 0.000 0.807 161 c N 0.851 119.542 118.600 0.152 0.000 5.630 161 c HA -0.118 4.452 4.570 0.000 0.000 0.238 161 c C 1.273 175.390 174.090 0.044 0.000 1.548 161 c CA 0.238 56.642 56.329 0.124 0.000 1.383 161 c CB -2.464 40.181 42.510 0.226 0.000 2.325 161 c HN 0.791 nan 8.230 nan 0.000 0.594 162 A N 0.710 123.531 122.820 0.002 0.000 2.386 162 A HA 0.459 4.780 4.320 0.000 0.000 0.246 162 A C 0.178 177.822 177.584 0.100 0.000 1.089 162 A CA 0.871 52.914 52.037 0.010 0.000 0.790 162 A CB 0.138 19.119 19.000 -0.031 0.000 1.042 162 A HN 0.496 nan 8.150 nan 0.000 0.497 163 D N 0.729 121.243 120.400 0.189 0.000 2.365 163 D HA 0.352 4.992 4.640 0.000 0.000 0.237 163 D C 1.372 177.747 176.300 0.124 0.000 1.190 163 D CA 0.702 54.784 54.000 0.137 0.000 0.867 163 D CB 0.736 41.601 40.800 0.109 0.000 1.050 163 D HN 0.466 nan 8.370 nan 0.000 0.491 164 G N 2.560 111.406 108.800 0.076 0.000 2.418 164 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 164 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 164 G C 1.394 176.300 174.900 0.009 0.000 1.158 164 G CA 1.368 46.507 45.100 0.065 0.000 0.771 164 G HN 0.588 nan 8.290 nan 0.000 0.545 165 T N -2.639 111.896 114.554 -0.032 0.000 3.113 165 T HA 0.045 4.395 4.350 0.000 0.000 0.263 165 T C 1.508 176.114 174.700 -0.156 0.000 1.143 165 T CA 1.541 63.600 62.100 -0.069 0.000 1.090 165 T CB 0.131 68.964 68.868 -0.059 0.000 0.922 165 T HN 0.116 nan 8.240 nan 0.000 0.521 166 D N 0.054 120.283 120.400 -0.285 0.000 2.470 166 D HA 0.235 4.875 4.640 0.000 0.000 0.238 166 D C -0.431 175.354 176.300 -0.859 0.000 1.054 166 D CA 0.171 53.775 54.000 -0.659 0.000 0.896 166 D CB 0.396 40.590 40.800 -1.009 0.000 1.118 166 D HN 0.507 nan 8.370 nan 0.000 0.497 167 F N -0.052 119.925 119.950 0.045 0.000 2.622 167 F HA 0.370 4.897 4.527 0.000 0.000 0.338 167 F C -1.934 173.906 175.800 0.067 0.000 1.334 167 F CA -1.863 56.174 58.000 0.062 0.000 1.179 167 F CB 1.600 40.646 39.000 0.076 0.000 1.471 167 F HN -0.210 nan 8.300 nan 0.000 0.576 168 P HA -0.206 nan 4.420 nan 0.000 0.219 168 P C 1.655 179.039 177.300 0.140 0.000 1.146 168 P CA 1.306 64.472 63.100 0.110 0.000 0.808 168 P CB 0.270 32.010 31.700 0.067 0.000 0.779 169 Q N -0.753 119.147 119.800 0.167 0.000 2.364 169 Q HA -0.028 4.312 4.340 0.000 0.000 0.207 169 Q C 1.639 177.753 176.000 0.190 0.000 0.970 169 Q CA 0.596 56.498 55.803 0.166 0.000 0.888 169 Q CB -0.519 28.321 28.738 0.169 0.000 0.951 169 Q HN 0.255 nan 8.270 nan 0.000 0.469 170 L N -0.862 120.488 121.223 0.212 0.000 2.599 170 L HA -0.018 4.322 4.340 0.000 0.000 0.230 170 L C 0.669 177.640 176.870 0.170 0.000 1.141 170 L CA -0.036 54.923 54.840 0.200 0.000 0.877 170 L CB 0.354 42.526 42.059 0.188 0.000 1.009 170 L HN 0.333 nan 8.230 nan 0.000 0.447 171 c N -1.601 117.092 118.600 0.157 0.000 3.098 171 c HA 0.112 4.683 4.570 0.000 0.000 0.265 171 c C 2.027 176.196 174.090 0.131 0.000 1.572 171 c CA -0.658 55.756 56.329 0.141 0.000 1.788 171 c CB -0.256 42.328 42.510 0.122 0.000 2.982 171 c HN 0.480 nan 8.230 nan 0.000 0.532 172 Q N 0.778 120.656 119.800 0.131 0.000 2.084 172 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 172 Q C 1.560 177.632 176.000 0.120 0.000 0.978 172 Q CA 1.461 57.331 55.803 0.113 0.000 0.844 172 Q CB 0.104 28.905 28.738 0.105 0.000 0.898 172 Q HN 0.487 nan 8.270 nan 0.000 0.426 173 L N -0.406 120.900 121.223 0.138 0.000 2.509 173 L HA 0.052 4.392 4.340 0.000 0.000 0.222 173 L C 0.664 177.701 176.870 0.279 0.000 1.123 173 L CA 0.402 55.344 54.840 0.169 0.000 0.856 173 L CB 0.204 42.322 42.059 0.099 0.000 0.985 173 L HN 0.453 nan 8.230 nan 0.000 0.456 174 c N -3.473 115.263 118.600 0.227 0.000 3.430 174 c HA 0.497 5.067 4.570 0.000 0.000 0.268 174 c C -2.675 171.495 174.090 0.134 0.000 1.101 174 c CA -2.274 54.179 56.329 0.207 0.000 1.286 174 c CB -0.170 42.506 42.510 0.276 0.000 1.795 174 c HN 0.017 nan 8.230 nan 0.000 0.569 175 P HA 0.270 nan 4.420 nan 0.000 0.261 175 P C 1.316 178.655 177.300 0.065 0.000 1.165 175 P CA 2.808 65.954 63.100 0.076 0.000 0.759 175 P CB 0.252 31.986 31.700 0.057 0.000 0.772 176 G N 2.524 111.362 108.800 0.063 0.000 2.217 176 G HA2 -0.330 3.630 3.960 0.000 0.000 0.246 176 G HA3 -0.330 3.630 3.960 0.000 0.000 0.246 176 G C 0.437 175.378 174.900 0.068 0.000 0.990 176 G CA -0.233 44.898 45.100 0.052 0.000 0.627 176 G HN 0.697 nan 8.290 nan 0.000 0.522 177 c N 1.117 119.774 118.600 0.095 0.000 3.200 177 c HA 0.061 4.631 4.570 0.000 0.000 0.263 177 c C 1.817 175.973 174.090 0.109 0.000 1.345 177 c CA 0.558 56.957 56.329 0.117 0.000 2.274 177 c CB -2.035 40.540 42.510 0.108 0.000 1.459 177 c HN 1.817 nan 8.230 nan 0.000 0.501 178 G N 0.444 109.303 108.800 0.098 0.000 2.380 178 G HA2 0.280 4.240 3.960 0.000 0.000 0.242 178 G HA3 0.280 4.240 3.960 0.000 0.000 0.242 178 G C 0.474 175.417 174.900 0.071 0.000 1.298 178 G CA 0.258 45.390 45.100 0.052 0.000 0.878 178 G HN 0.994 nan 8.290 nan 0.000 0.542 179 c N 3.270 121.870 118.600 0.000 0.000 2.339 179 c HA 0.701 5.271 4.570 0.000 0.000 0.361 179 c C 0.870 174.736 174.090 -0.372 0.000 1.378 179 c CA 0.020 56.361 56.329 0.020 0.000 1.763 179 c CB -2.778 39.794 42.510 0.103 0.000 2.632 179 c HN 1.002 nan 8.230 nan 0.000 0.576 180 S N -1.323 113.847 115.700 -0.883 0.000 2.643 180 S HA 0.246 4.717 4.470 0.000 0.000 0.266 180 S C 0.554 174.596 174.600 -0.929 0.000 1.130 180 S CA 0.396 57.962 58.200 -1.056 0.000 0.817 180 S CB 0.478 63.440 63.200 -0.396 0.000 1.107 180 S HN 0.485 nan 8.310 nan 0.000 0.471 181 T N -0.279 114.015 114.554 -0.433 0.000 3.098 181 T HA 0.045 4.395 4.350 0.000 0.000 0.266 181 T C 1.597 176.355 174.700 0.097 0.000 1.145 181 T CA 0.888 63.005 62.100 0.029 0.000 1.092 181 T CB -0.640 68.387 68.868 0.266 0.000 0.908 181 T HN 0.412 nan 8.240 nan 0.000 0.526 182 L N 1.720 122.932 121.223 -0.018 0.000 2.127 182 L HA 0.141 4.481 4.340 0.000 0.000 0.211 182 L C 1.257 178.132 176.870 0.009 0.000 1.089 182 L CA 0.909 55.749 54.840 0.000 0.000 0.757 182 L CB -1.363 40.656 42.059 -0.066 0.000 0.899 182 L HN 0.392 nan 8.230 nan 0.000 0.434 183 N N 0.545 119.242 118.700 -0.005 0.000 2.405 183 N HA -0.045 4.695 4.740 0.000 0.000 0.260 183 N C 1.128 176.698 175.510 0.100 0.000 1.152 183 N CA 0.152 53.230 53.050 0.047 0.000 0.948 183 N CB 0.736 39.284 38.487 0.103 0.000 1.111 183 N HN 0.404 nan 8.380 nan 0.000 0.485 184 Q N 3.154 122.937 119.800 -0.029 0.000 2.364 184 Q HA -0.137 4.203 4.340 0.000 0.000 0.207 184 Q C -0.095 175.952 176.000 0.079 0.000 0.970 184 Q CA 1.354 57.126 55.803 -0.052 0.000 0.888 184 Q CB -0.145 28.457 28.738 -0.227 0.000 0.951 184 Q HN 0.607 nan 8.270 nan 0.000 0.469 185 Y N -0.310 120.094 120.300 0.173 0.000 2.524 185 Y HA 0.275 4.825 4.550 0.000 0.000 0.266 185 Y C -0.102 175.919 175.900 0.203 0.000 1.180 185 Y CA -1.936 56.259 58.100 0.159 0.000 1.244 185 Y CB -0.237 38.296 38.460 0.122 0.000 1.125 185 Y HN 0.150 nan 8.280 nan 0.000 0.524 186 F N 0.905 120.984 119.950 0.214 0.000 2.418 186 F HA 0.523 5.050 4.527 0.000 0.000 0.341 186 F C 1.050 176.939 175.800 0.149 0.000 1.120 186 F CA 0.707 58.804 58.000 0.162 0.000 1.232 186 F CB 0.402 39.480 39.000 0.130 0.000 1.175 186 F HN 0.291 nan 8.300 nan 0.000 0.569 187 G N 4.313 112.571 108.800 -0.904 0.000 2.741 187 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 187 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 187 G C -0.150 174.631 174.900 -0.198 0.000 1.364 187 G CA 0.133 44.843 45.100 -0.650 0.000 0.866 187 G HN 0.798 nan 8.290 nan 0.000 0.555 188 Y N 0.936 121.213 120.300 -0.040 0.000 2.163 188 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 188 Y C 3.418 179.361 175.900 0.072 0.000 1.136 188 Y CA 2.749 60.862 58.100 0.021 0.000 1.147 188 Y CB -0.653 37.797 38.460 -0.015 0.000 0.987 188 Y HN 0.830 nan 8.280 nan 0.000 0.509 189 S N -0.469 115.381 115.700 0.251 0.000 2.428 189 S HA -0.058 4.412 4.470 0.000 0.000 0.230 189 S C 2.298 177.061 174.600 0.273 0.000 1.014 189 S CA 0.950 59.288 58.200 0.230 0.000 0.957 189 S CB -0.969 62.333 63.200 0.170 0.000 0.784 189 S HN 0.425 nan 8.310 nan 0.000 0.499 190 G N 1.337 110.282 108.800 0.242 0.000 2.404 190 G HA2 0.086 4.046 3.960 0.000 0.000 0.215 190 G HA3 0.086 4.046 3.960 0.000 0.000 0.215 190 G C 1.723 176.785 174.900 0.270 0.000 1.174 190 G CA 0.722 45.998 45.100 0.294 0.000 0.780 190 G HN 0.789 nan 8.290 nan 0.000 0.537 191 A N 0.151 123.082 122.820 0.185 0.000 1.972 191 A HA 0.098 4.418 4.320 0.000 0.000 0.219 191 A C 2.140 179.778 177.584 0.089 0.000 1.169 191 A CA 1.484 53.587 52.037 0.110 0.000 0.635 191 A CB -0.485 18.584 19.000 0.116 0.000 0.810 191 A HN 0.386 nan 8.150 nan 0.000 0.446 192 F N 0.589 120.553 119.950 0.023 0.000 2.146 192 F HA -0.070 4.457 4.527 0.000 0.000 0.298 192 F C 2.094 177.889 175.800 -0.010 0.000 1.096 192 F CA 2.009 59.999 58.000 -0.017 0.000 1.275 192 F CB -0.214 38.766 39.000 -0.032 0.000 1.008 192 F HN 0.185 nan 8.300 nan 0.000 0.480 193 K N -0.422 119.982 120.400 0.007 0.000 2.097 193 K HA -0.230 4.090 4.320 0.000 0.000 0.206 193 K C 2.463 178.961 176.600 -0.169 0.000 1.049 193 K CA 1.430 57.706 56.287 -0.019 0.000 0.933 193 K CB -0.768 31.890 32.500 0.263 0.000 0.717 193 K HN 0.474 nan 8.250 nan 0.000 0.442 194 c N 0.731 119.070 118.600 -0.434 0.000 2.403 194 c HA -0.135 4.435 4.570 0.000 0.000 0.277 194 c C 2.461 176.269 174.090 -0.470 0.000 1.248 194 c CA 1.036 56.803 56.329 -0.937 0.000 1.762 194 c CB -0.888 41.094 42.510 -0.880 0.000 2.014 194 c HN 0.631 nan 8.230 nan 0.000 0.486 195 L N 1.495 122.505 121.223 -0.355 0.000 2.049 195 L HA 0.025 4.365 4.340 0.000 0.000 0.203 195 L C 2.586 179.308 176.870 -0.246 0.000 1.074 195 L CA 2.396 57.079 54.840 -0.261 0.000 0.749 195 L CB -1.150 40.793 42.059 -0.193 0.000 0.907 195 L HN 0.374 nan 8.230 nan 0.000 0.439 196 K N -0.546 119.607 120.400 -0.411 0.000 2.044 196 K HA -0.241 4.079 4.320 0.000 0.000 0.210 196 K C 1.492 178.020 176.600 -0.121 0.000 1.049 196 K CA 2.048 58.177 56.287 -0.264 0.000 0.927 196 K CB -0.326 31.916 32.500 -0.429 0.000 0.713 196 K HN 0.386 nan 8.250 nan 0.000 0.443 197 D N -0.520 119.816 120.400 -0.107 0.000 2.350 197 D HA -0.038 4.602 4.640 0.000 0.000 0.216 197 D C 1.020 177.298 176.300 -0.037 0.000 0.968 197 D CA 1.256 55.241 54.000 -0.025 0.000 0.894 197 D CB -0.018 40.821 40.800 0.065 0.000 0.909 197 D HN 0.606 nan 8.370 nan 0.000 0.520 198 G N 0.087 108.839 108.800 -0.080 0.000 2.143 198 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 198 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 198 G C 1.219 176.084 174.900 -0.058 0.000 0.991 198 G CA 0.748 45.809 45.100 -0.065 0.000 0.689 198 G HN 0.514 nan 8.290 nan 0.000 0.522 199 A N -0.537 122.229 122.820 -0.090 0.000 1.872 199 A HA 0.545 4.866 4.320 0.000 0.000 0.214 199 A C 1.757 179.283 177.584 -0.097 0.000 1.187 199 A CA 2.241 54.229 52.037 -0.083 0.000 0.614 199 A CB -0.180 18.734 19.000 -0.144 0.000 0.826 199 A HN 1.906 nan 8.150 nan 0.000 0.442 200 G N -2.077 106.635 108.800 -0.148 0.000 2.537 200 G HA2 0.466 4.426 3.960 0.000 0.000 0.308 200 G HA3 0.466 4.426 3.960 0.000 0.000 0.308 200 G C -0.532 174.311 174.900 -0.095 0.000 1.237 200 G CA -0.076 44.947 45.100 -0.129 0.000 0.968 200 G HN 0.051 nan 8.290 nan 0.000 0.481 201 D N -1.150 119.207 120.400 -0.072 0.000 2.327 201 D HA 0.056 4.696 4.640 0.000 0.000 0.205 201 D C 0.402 176.764 176.300 0.103 0.000 0.989 201 D CA 0.741 54.760 54.000 0.032 0.000 0.873 201 D CB 1.465 42.250 40.800 -0.025 0.000 0.955 201 D HN 0.133 nan 8.370 nan 0.000 0.515 202 V N 0.056 119.931 119.914 -0.065 0.000 2.932 202 V HA 0.658 4.778 4.120 0.000 0.000 0.307 202 V C -1.826 174.032 176.094 -0.392 0.000 1.147 202 V CA -0.769 61.427 62.300 -0.174 0.000 0.951 202 V CB 2.080 33.788 31.823 -0.192 0.000 1.031 202 V HN 0.034 nan 8.190 nan 0.000 0.426 203 A N 5.746 128.348 122.820 -0.362 0.000 2.319 203 A HA 0.849 5.169 4.320 0.000 0.000 0.310 203 A C -1.256 176.149 177.584 -0.298 0.000 1.152 203 A CA -0.366 51.499 52.037 -0.286 0.000 0.783 203 A CB 0.803 19.780 19.000 -0.038 0.000 1.184 203 A HN 0.737 nan 8.150 nan 0.000 0.474 204 F N 3.005 122.952 119.950 -0.006 0.000 2.375 204 F HA 0.481 5.008 4.527 0.000 0.000 0.362 204 F C 0.689 176.584 175.800 0.160 0.000 1.129 204 F CA -0.097 57.947 58.000 0.073 0.000 1.154 204 F CB 1.151 40.170 39.000 0.031 0.000 1.205 204 F HN 0.523 nan 8.300 nan 0.000 0.513 205 V N -0.447 119.679 119.914 0.354 0.000 3.076 205 V HA 0.568 4.688 4.120 0.000 0.000 0.311 205 V C -0.520 175.796 176.094 0.370 0.000 1.346 205 V CA -1.268 61.277 62.300 0.409 0.000 1.056 205 V CB 1.529 33.547 31.823 0.325 0.000 1.093 205 V HN 0.537 nan 8.190 nan 0.000 0.468 206 E N -0.215 120.143 120.200 0.263 0.000 2.349 206 E HA 0.237 4.587 4.350 0.000 0.000 0.262 206 E C 0.967 177.607 176.600 0.067 0.000 1.088 206 E CA 0.263 56.706 56.400 0.071 0.000 0.899 206 E CB 0.964 30.307 29.700 -0.595 0.000 1.044 206 E HN 0.990 nan 8.360 nan 0.000 0.420 207 H N 0.484 119.477 119.070 -0.129 0.000 2.491 207 H HA -0.007 4.550 4.556 0.000 0.000 0.290 207 H C 1.282 176.459 175.328 -0.251 0.000 1.050 207 H CA 0.940 56.840 56.048 -0.246 0.000 1.309 207 H CB 0.181 29.607 29.762 -0.561 0.000 1.392 207 H HN 0.369 nan 8.280 nan 0.000 0.554 208 S N -0.107 115.406 115.700 -0.311 0.000 2.524 208 S HA -0.011 4.459 4.470 0.000 0.000 0.216 208 S C 1.721 176.200 174.600 -0.202 0.000 0.987 208 S CA 0.351 58.346 58.200 -0.340 0.000 0.909 208 S CB 0.033 62.931 63.200 -0.505 0.000 0.781 208 S HN 0.364 nan 8.310 nan 0.000 0.521 209 T N 3.354 117.747 114.554 -0.270 0.000 2.652 209 T HA -0.050 4.300 4.350 0.000 0.000 0.267 209 T C 1.583 175.990 174.700 -0.489 0.000 1.039 209 T CA 1.627 63.538 62.100 -0.316 0.000 1.153 209 T CB -0.523 68.222 68.868 -0.206 0.000 0.863 209 T HN 0.461 nan 8.240 nan 0.000 0.428 210 I N 0.082 120.286 120.570 -0.609 0.000 2.208 210 I HA -0.194 3.976 4.170 0.000 0.000 0.245 210 I C 1.753 177.432 176.117 -0.732 0.000 1.097 210 I CA 1.602 62.305 61.300 -0.995 0.000 1.363 210 I CB -0.152 37.306 38.000 -0.903 0.000 1.051 210 I HN 0.170 nan 8.210 nan 0.000 0.413 211 F N 0.866 120.581 119.950 -0.391 0.000 2.293 211 F HA -0.143 4.384 4.527 0.000 0.000 0.300 211 F C 2.468 178.118 175.800 -0.251 0.000 1.086 211 F CA 0.908 58.742 58.000 -0.277 0.000 1.375 211 F CB -0.375 38.476 39.000 -0.248 0.000 1.045 211 F HN 0.085 nan 8.300 nan 0.000 0.516 212 E N -0.330 119.795 120.200 -0.124 0.000 2.285 212 E HA -0.025 4.325 4.350 0.000 0.000 0.194 212 E C 0.889 177.410 176.600 -0.132 0.000 0.997 212 E CA 0.564 56.888 56.400 -0.128 0.000 0.845 212 E CB -0.206 29.403 29.700 -0.152 0.000 0.782 212 E HN 0.480 nan 8.360 nan 0.000 0.491 213 N N -0.016 118.551 118.700 -0.221 0.000 2.197 213 N HA 0.070 4.810 4.740 0.000 0.000 0.228 213 N C -0.485 174.969 175.510 -0.093 0.000 1.212 213 N CA -0.011 52.952 53.050 -0.145 0.000 0.883 213 N CB 1.549 39.931 38.487 -0.174 0.000 1.107 213 N HN -0.029 nan 8.380 nan 0.000 0.519 214 L N 0.924 122.066 121.223 -0.135 0.000 2.673 214 L HA 0.302 4.642 4.340 0.000 0.000 0.255 214 L C 0.752 177.579 176.870 -0.072 0.000 1.015 214 L CA -0.039 54.748 54.840 -0.089 0.000 0.930 214 L CB 0.676 42.634 42.059 -0.169 0.000 1.185 214 L HN -0.086 nan 8.230 nan 0.000 0.457 215 A N 3.657 126.463 122.820 -0.025 0.000 1.940 215 A HA -0.055 4.265 4.320 0.000 0.000 0.219 215 A C 0.921 178.506 177.584 0.001 0.000 1.176 215 A CA 1.218 53.251 52.037 -0.007 0.000 0.631 215 A CB -0.198 18.802 19.000 -0.000 0.000 0.814 215 A HN 0.722 nan 8.150 nan 0.000 0.446 216 N N -0.315 118.386 118.700 0.002 0.000 2.422 216 N HA 0.137 4.877 4.740 0.000 0.000 0.266 216 N C 0.486 176.001 175.510 0.009 0.000 1.007 216 N CA -0.218 52.839 53.050 0.012 0.000 0.941 216 N CB 1.349 39.848 38.487 0.021 0.000 1.115 216 N HN 0.375 nan 8.380 nan 0.000 0.492 217 K N 2.715 123.125 120.400 0.017 0.000 2.286 217 K HA -0.203 4.117 4.320 0.000 0.000 0.203 217 K C 1.640 178.253 176.600 0.023 0.000 1.045 217 K CA 1.206 57.503 56.287 0.018 0.000 0.935 217 K CB 0.057 32.578 32.500 0.036 0.000 0.737 217 K HN 0.623 nan 8.250 nan 0.000 0.460 218 A N 1.981 124.817 122.820 0.026 0.000 1.841 218 A HA -0.202 4.118 4.320 0.000 0.000 0.216 218 A C 1.601 179.213 177.584 0.047 0.000 1.199 218 A CA 2.047 54.102 52.037 0.030 0.000 0.621 218 A CB -0.633 18.382 19.000 0.026 0.000 0.835 218 A HN 0.446 nan 8.150 nan 0.000 0.445 219 D N -1.000 119.438 120.400 0.064 0.000 2.348 219 D HA -0.054 4.586 4.640 0.000 0.000 0.216 219 D C 1.954 178.374 176.300 0.201 0.000 0.970 219 D CA 0.568 54.641 54.000 0.121 0.000 0.889 219 D CB -0.251 40.628 40.800 0.131 0.000 0.912 219 D HN 0.441 nan 8.370 nan 0.000 0.524 220 R N 0.450 121.012 120.500 0.104 0.000 2.161 220 R HA -0.039 4.301 4.340 0.000 0.000 0.213 220 R C 0.871 177.244 176.300 0.122 0.000 1.055 220 R CA 0.495 56.641 56.100 0.076 0.000 0.996 220 R CB 0.245 30.484 30.300 -0.102 0.000 0.901 220 R HN 0.007 nan 8.270 nan 0.000 0.456 221 D N 0.665 121.111 120.400 0.078 0.000 2.392 221 D HA -0.100 4.540 4.640 0.000 0.000 0.228 221 D C 1.354 177.682 176.300 0.047 0.000 1.003 221 D CA 0.740 54.773 54.000 0.054 0.000 0.917 221 D CB 0.168 40.985 40.800 0.028 0.000 0.890 221 D HN 0.103 nan 8.370 nan 0.000 0.532 222 Q N -0.615 119.235 119.800 0.082 0.000 2.424 222 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 222 Q C -0.081 175.779 176.000 -0.234 0.000 0.933 222 Q CA 0.413 56.163 55.803 -0.089 0.000 0.929 222 Q CB 0.248 28.886 28.738 -0.167 0.000 1.037 222 Q HN 0.386 nan 8.270 nan 0.000 0.511 223 Y N 0.404 120.696 120.300 -0.014 0.000 2.549 223 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 223 Y C 0.547 176.434 175.900 -0.023 0.000 1.053 223 Y CA -1.292 56.802 58.100 -0.010 0.000 1.105 223 Y CB 1.295 39.776 38.460 0.035 0.000 1.258 223 Y HN -0.090 nan 8.280 nan 0.000 0.478 224 E N 0.760 121.040 120.200 0.133 0.000 2.456 224 E HA 0.738 5.088 4.350 0.000 0.000 0.276 224 E C -1.877 174.764 176.600 0.069 0.000 0.981 224 E CA -1.116 55.325 56.400 0.068 0.000 0.814 224 E CB 2.152 31.857 29.700 0.009 0.000 1.382 224 E HN 0.467 nan 8.360 nan 0.000 0.459 225 L N 0.581 121.841 121.223 0.062 0.000 2.331 225 L HA 0.398 4.738 4.340 0.000 0.000 0.275 225 L C -0.619 176.282 176.870 0.051 0.000 1.022 225 L CA -1.346 53.541 54.840 0.078 0.000 0.812 225 L CB 0.892 43.025 42.059 0.123 0.000 1.257 225 L HN 0.356 nan 8.230 nan 0.000 0.435 226 L N 1.884 123.147 121.223 0.066 0.000 2.313 226 L HA 0.266 4.606 4.340 0.000 0.000 0.282 226 L C -0.304 176.619 176.870 0.089 0.000 1.092 226 L CA 0.199 55.080 54.840 0.068 0.000 0.831 226 L CB 0.631 42.759 42.059 0.114 0.000 1.159 226 L HN 0.665 nan 8.230 nan 0.000 0.442 227 c N 3.836 122.471 118.600 0.059 0.000 2.398 227 c HA 0.233 4.803 4.570 0.000 0.000 0.364 227 c C 2.217 176.334 174.090 0.044 0.000 1.219 227 c CA -0.939 55.418 56.329 0.046 0.000 2.312 227 c CB 0.906 43.430 42.510 0.022 0.000 2.428 227 c HN 0.827 nan 8.230 nan 0.000 0.564 228 L N 1.633 122.868 121.223 0.021 0.000 2.189 228 L HA -0.145 4.195 4.340 0.000 0.000 0.214 228 L C 1.763 178.644 176.870 0.018 0.000 1.097 228 L CA 1.542 56.392 54.840 0.017 0.000 0.764 228 L CB -0.244 41.801 42.059 -0.023 0.000 0.900 228 L HN 0.821 nan 8.230 nan 0.000 0.436 229 D N -1.677 118.730 120.400 0.011 0.000 2.561 229 D HA -0.048 4.592 4.640 0.000 0.000 0.232 229 D C -0.132 176.180 176.300 0.019 0.000 1.198 229 D CA -0.220 53.787 54.000 0.011 0.000 0.826 229 D CB -0.287 40.513 40.800 -0.000 0.000 0.992 229 D HN 0.153 nan 8.370 nan 0.000 0.490 230 N N 0.674 119.394 118.700 0.033 0.000 2.708 230 N HA -0.157 4.584 4.740 0.000 0.000 0.249 230 N C -0.232 175.292 175.510 0.023 0.000 1.097 230 N CA 1.548 54.622 53.050 0.040 0.000 0.710 230 N CB -1.892 36.620 38.487 0.042 0.000 1.032 230 N HN 0.685 nan 8.380 nan 0.000 0.551 231 T N -3.110 111.454 114.554 0.016 0.000 2.940 231 T HA 0.747 5.098 4.350 0.000 0.000 0.288 231 T C 0.232 174.930 174.700 -0.002 0.000 1.045 231 T CA -0.937 61.164 62.100 0.002 0.000 1.018 231 T CB 2.535 71.402 68.868 -0.000 0.000 1.151 231 T HN 0.128 nan 8.240 nan 0.000 0.529 232 R N 0.207 120.697 120.500 -0.016 0.000 2.711 232 R HA 0.711 5.051 4.340 0.000 0.000 0.284 232 R C -0.664 175.632 176.300 -0.007 0.000 0.968 232 R CA -0.987 55.102 56.100 -0.020 0.000 0.924 232 R CB 1.992 32.259 30.300 -0.055 0.000 1.162 232 R HN 0.572 nan 8.270 nan 0.000 0.465 233 K N 1.679 122.084 120.400 0.009 0.000 2.477 233 K HA 0.413 4.733 4.320 0.000 0.000 0.255 233 K C -2.697 173.921 176.600 0.030 0.000 0.952 233 K CA -2.188 54.108 56.287 0.015 0.000 0.826 233 K CB 2.446 34.956 32.500 0.017 0.000 1.331 233 K HN 0.253 nan 8.250 nan 0.000 0.437 234 P HA -0.122 nan 4.420 nan 0.000 0.267 234 P C 0.933 178.278 177.300 0.076 0.000 1.201 234 P CA -0.160 62.965 63.100 0.042 0.000 0.775 234 P CB 0.463 32.182 31.700 0.031 0.000 0.854 235 V N -0.281 119.682 119.914 0.081 0.000 2.720 235 V HA -0.212 3.909 4.120 0.000 0.000 0.256 235 V C 1.002 177.272 176.094 0.293 0.000 1.082 235 V CA 2.216 64.587 62.300 0.118 0.000 1.101 235 V CB -1.507 30.290 31.823 -0.042 0.000 0.693 235 V HN 0.488 nan 8.190 nan 0.000 0.479 236 D N -0.063 120.496 120.400 0.265 0.000 2.340 236 D HA 0.007 4.647 4.640 0.000 0.000 0.220 236 D C 1.259 177.548 176.300 -0.018 0.000 1.039 236 D CA 0.373 54.582 54.000 0.348 0.000 0.866 236 D CB -0.375 40.622 40.800 0.328 0.000 0.913 236 D HN 0.632 nan 8.370 nan 0.000 0.523 237 E N -0.168 120.017 120.200 -0.025 0.000 2.405 237 E HA 0.056 4.406 4.350 0.000 0.000 0.214 237 E C 0.206 176.717 176.600 -0.150 0.000 1.101 237 E CA -0.407 55.898 56.400 -0.158 0.000 1.254 237 E CB -0.095 29.567 29.700 -0.063 0.000 1.240 237 E HN 0.519 nan 8.360 nan 0.000 0.439 238 Y N -0.418 119.902 120.300 0.034 0.000 2.333 238 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 238 Y C 1.683 177.535 175.900 -0.081 0.000 1.144 238 Y CA 0.574 58.690 58.100 0.027 0.000 1.228 238 Y CB -0.329 38.185 38.460 0.090 0.000 0.985 238 Y HN -0.123 nan 8.280 nan 0.000 0.542 239 K N 0.184 120.290 120.400 -0.491 0.000 2.147 239 K HA -0.125 4.195 4.320 0.000 0.000 0.205 239 K C 0.286 176.856 176.600 -0.049 0.000 1.049 239 K CA 1.522 57.572 56.287 -0.394 0.000 0.936 239 K CB -0.110 32.140 32.500 -0.418 0.000 0.722 239 K HN 0.392 nan 8.250 nan 0.000 0.446 240 D N -0.986 119.382 120.400 -0.053 0.000 2.463 240 D HA 0.061 4.702 4.640 0.000 0.000 0.224 240 D C -0.628 175.674 176.300 0.003 0.000 1.174 240 D CA 0.167 54.160 54.000 -0.012 0.000 0.829 240 D CB 0.394 41.169 40.800 -0.040 0.000 0.993 240 D HN 0.031 nan 8.370 nan 0.000 0.497 241 c N 2.611 121.252 118.600 0.068 0.000 2.993 241 c HA 0.134 4.704 4.570 0.000 0.000 0.298 241 c C -1.000 173.196 174.090 0.178 0.000 0.906 241 c CA -0.504 55.866 56.329 0.067 0.000 1.090 241 c CB -1.012 41.539 42.510 0.068 0.000 1.656 241 c HN 0.497 nan 8.230 nan 0.000 0.648 242 H N 0.732 119.856 119.070 0.091 0.000 2.949 242 H HA 0.615 5.171 4.556 0.000 0.000 0.356 242 H C -0.417 174.992 175.328 0.134 0.000 1.212 242 H CA -0.793 55.343 56.048 0.147 0.000 1.136 242 H CB 0.912 30.802 29.762 0.213 0.000 1.869 242 H HN 0.169 nan 8.280 nan 0.000 0.556 243 L N 0.357 121.717 121.223 0.228 0.000 2.249 243 L HA 0.423 4.763 4.340 0.000 0.000 0.207 243 L C 0.895 177.835 176.870 0.118 0.000 1.090 243 L CA 1.673 56.591 54.840 0.129 0.000 0.802 243 L CB -0.140 42.017 42.059 0.162 0.000 0.947 243 L HN 0.933 nan 8.230 nan 0.000 0.453 244 A N -1.722 121.254 122.820 0.260 0.000 2.549 244 A HA 0.489 4.809 4.320 0.000 0.000 0.291 244 A C -1.410 176.279 177.584 0.174 0.000 1.034 244 A CA -0.724 51.438 52.037 0.208 0.000 0.655 244 A CB 0.552 19.585 19.000 0.056 0.000 1.299 244 A HN -0.005 nan 8.150 nan 0.000 0.427 245 Q N 0.319 120.114 119.800 -0.008 0.000 2.257 245 Q HA 0.553 4.893 4.340 0.000 0.000 0.255 245 Q C -0.303 175.460 176.000 -0.395 0.000 0.920 245 Q CA -0.699 54.928 55.803 -0.294 0.000 0.927 245 Q CB 2.050 30.568 28.738 -0.366 0.000 1.229 245 Q HN 1.152 nan 8.270 nan 0.000 0.433 246 V N -0.102 119.466 119.914 -0.578 0.000 2.823 246 V HA 0.665 4.785 4.120 0.000 0.000 0.312 246 V C -2.780 172.981 176.094 -0.554 0.000 1.072 246 V CA -3.112 58.763 62.300 -0.708 0.000 0.937 246 V CB 1.605 32.958 31.823 -0.782 0.000 1.013 246 V HN 0.558 nan 8.190 nan 0.000 0.430 247 P HA 0.240 nan 4.420 nan 0.000 0.271 247 P C 0.027 177.479 177.300 0.254 0.000 1.218 247 P CA 0.144 63.196 63.100 -0.081 0.000 0.780 247 P CB 0.467 32.061 31.700 -0.176 0.000 0.901 248 S N 1.742 117.733 115.700 0.484 0.000 2.579 248 S HA 0.104 4.574 4.470 0.000 0.000 0.275 248 S C 0.161 175.230 174.600 0.782 0.000 1.345 248 S CA -0.431 58.256 58.200 0.811 0.000 1.031 248 S CB -0.286 63.329 63.200 0.692 0.000 0.892 248 S HN 0.416 nan 8.310 nan 0.000 0.529 249 H N 0.769 120.190 119.070 0.585 0.000 2.948 249 H HA 0.200 4.757 4.556 0.000 0.000 0.351 249 H C 0.096 175.675 175.328 0.418 0.000 1.079 249 H CA 0.128 56.453 56.048 0.462 0.000 1.407 249 H CB 0.453 30.466 29.762 0.419 0.000 1.373 249 H HN 0.608 nan 8.280 nan 0.000 0.605 250 T N 2.175 116.995 114.554 0.443 0.000 2.900 250 T HA 0.222 4.572 4.350 0.000 0.000 0.295 250 T C -0.255 174.597 174.700 0.252 0.000 1.044 250 T CA -0.869 61.415 62.100 0.307 0.000 0.995 250 T CB 1.917 70.860 68.868 0.126 0.000 1.072 250 T HN 0.229 nan 8.240 nan 0.000 0.473 251 V N 3.179 123.231 119.914 0.230 0.000 2.488 251 V HA 0.395 4.515 4.120 0.000 0.000 0.277 251 V C 0.580 176.702 176.094 0.047 0.000 1.046 251 V CA -0.475 61.928 62.300 0.171 0.000 0.986 251 V CB 0.591 32.544 31.823 0.217 0.000 0.989 251 V HN 0.774 nan 8.190 nan 0.000 0.475 252 V N 2.488 122.399 119.914 -0.004 0.000 2.850 252 V HA 1.077 5.197 4.120 0.000 0.000 0.315 252 V C 0.017 176.070 176.094 -0.069 0.000 1.064 252 V CA -0.333 61.953 62.300 -0.023 0.000 0.979 252 V CB 1.485 33.313 31.823 0.009 0.000 1.039 252 V HN 1.171 nan 8.190 nan 0.000 0.452 253 A N 2.549 125.342 122.820 -0.046 0.000 2.588 253 A HA 0.784 5.104 4.320 0.000 0.000 0.290 253 A C -0.394 177.175 177.584 -0.026 0.000 1.136 253 A CA -1.182 50.823 52.037 -0.053 0.000 0.681 253 A CB 1.253 20.228 19.000 -0.041 0.000 1.282 253 A HN 0.900 nan 8.150 nan 0.000 0.421 254 R N 0.131 120.616 120.500 -0.025 0.000 2.694 254 R HA 0.312 4.652 4.340 0.000 0.000 0.268 254 R C 0.985 177.286 176.300 0.001 0.000 1.061 254 R CA 0.486 56.580 56.100 -0.010 0.000 1.133 254 R CB 0.588 30.880 30.300 -0.014 0.000 1.020 254 R HN 0.756 nan 8.270 nan 0.000 0.475 255 S N 1.778 117.485 115.700 0.012 0.000 2.368 255 S HA -0.054 4.416 4.470 0.000 0.000 0.224 255 S C 0.761 175.367 174.600 0.011 0.000 1.029 255 S CA 1.168 59.378 58.200 0.017 0.000 0.988 255 S CB 0.152 63.370 63.200 0.030 0.000 0.838 255 S HN 0.498 nan 8.310 nan 0.000 0.462 256 M N 1.672 121.276 119.600 0.007 0.000 2.077 256 M HA 0.339 4.819 4.480 0.000 0.000 0.348 256 M C 0.809 177.110 176.300 0.002 0.000 1.252 256 M CA -0.222 55.081 55.300 0.005 0.000 1.096 256 M CB 0.705 33.306 32.600 0.003 0.000 1.568 256 M HN 0.367 nan 8.290 nan 0.000 0.456 257 G N 2.817 111.620 108.800 0.005 0.000 2.396 257 G HA2 -0.237 3.723 3.960 0.000 0.000 0.288 257 G HA3 -0.237 3.723 3.960 0.000 0.000 0.288 257 G C 0.634 175.537 174.900 0.004 0.000 0.926 257 G CA 0.420 45.524 45.100 0.006 0.000 1.211 257 G HN 1.091 nan 8.290 nan 0.000 0.496 258 G N -0.647 108.156 108.800 0.004 0.000 3.141 258 G HA2 0.380 4.340 3.960 0.000 0.000 0.218 258 G HA3 0.380 4.340 3.960 0.000 0.000 0.218 258 G C 0.791 175.694 174.900 0.005 0.000 1.170 258 G CA 0.305 45.403 45.100 -0.003 0.000 0.769 258 G HN 1.010 nan 8.290 nan 0.000 0.546 259 K N 0.396 120.808 120.400 0.019 0.000 3.161 259 K HA -0.175 4.145 4.320 0.000 0.000 0.270 259 K C 1.538 178.173 176.600 0.058 0.000 1.115 259 K CA 0.721 57.030 56.287 0.036 0.000 0.789 259 K CB -1.081 31.438 32.500 0.033 0.000 1.256 259 K HN 0.599 nan 8.250 nan 0.000 0.492 260 E N 0.901 121.133 120.200 0.053 0.000 2.085 260 E HA -0.246 4.104 4.350 0.000 0.000 0.194 260 E C 1.106 177.782 176.600 0.127 0.000 0.994 260 E CA 2.254 58.696 56.400 0.070 0.000 0.801 260 E CB -0.171 29.554 29.700 0.040 0.000 0.743 260 E HN 0.690 nan 8.360 nan 0.000 0.453 261 D N 0.789 121.263 120.400 0.123 0.000 2.289 261 D HA -0.046 4.594 4.640 0.000 0.000 0.207 261 D C 2.179 178.599 176.300 0.199 0.000 0.966 261 D CA 0.183 54.292 54.000 0.183 0.000 0.868 261 D CB -0.536 40.345 40.800 0.135 0.000 0.943 261 D HN 0.201 nan 8.370 nan 0.000 0.514 262 L N 0.017 121.324 121.223 0.139 0.000 2.072 262 L HA 0.027 4.367 4.340 0.000 0.000 0.205 262 L C 2.372 179.326 176.870 0.140 0.000 1.079 262 L CA 0.821 55.731 54.840 0.117 0.000 0.752 262 L CB -0.102 42.006 42.059 0.081 0.000 0.906 262 L HN -0.054 nan 8.230 nan 0.000 0.436 263 I N -1.241 119.427 120.570 0.163 0.000 2.163 263 I HA -0.380 3.790 4.170 0.000 0.000 0.243 263 I C 2.321 178.581 176.117 0.240 0.000 1.085 263 I CA 1.765 63.188 61.300 0.206 0.000 1.347 263 I CB -0.543 37.565 38.000 0.180 0.000 1.044 263 I HN 0.573 nan 8.210 nan 0.000 0.408 264 W N 2.336 123.687 121.300 0.086 0.000 2.381 264 W HA -0.176 4.484 4.660 0.000 0.000 0.301 264 W C 2.160 178.739 176.519 0.101 0.000 1.205 264 W CA 1.440 58.837 57.345 0.085 0.000 1.285 264 W CB -0.140 29.365 29.460 0.075 0.000 1.133 264 W HN 0.196 nan 8.180 nan 0.000 0.521 265 E N 0.714 120.916 120.200 0.002 0.000 2.033 265 E HA -0.312 4.038 4.350 0.000 0.000 0.199 265 E C 2.150 178.679 176.600 -0.118 0.000 1.011 265 E CA 2.050 58.392 56.400 -0.096 0.000 0.815 265 E CB -0.720 29.005 29.700 0.042 0.000 0.755 265 E HN 0.221 nan 8.360 nan 0.000 0.451 266 L N 1.025 122.245 121.223 -0.004 0.000 1.990 266 L HA -0.221 4.119 4.340 0.000 0.000 0.213 266 L C 2.183 179.081 176.870 0.047 0.000 1.072 266 L CA 1.739 56.607 54.840 0.046 0.000 0.755 266 L CB -0.404 41.721 42.059 0.111 0.000 0.889 266 L HN 0.109 nan 8.230 nan 0.000 0.432 267 L N -0.490 120.727 121.223 -0.011 0.000 2.109 267 L HA -0.159 4.181 4.340 0.000 0.000 0.207 267 L C 2.428 179.223 176.870 -0.125 0.000 1.086 267 L CA 1.250 56.059 54.840 -0.051 0.000 0.760 267 L CB -0.826 41.080 42.059 -0.255 0.000 0.910 267 L HN 0.418 nan 8.230 nan 0.000 0.437 268 N N -0.152 118.236 118.700 -0.520 0.000 2.043 268 N HA -0.225 4.515 4.740 0.000 0.000 0.193 268 N C 1.929 177.304 175.510 -0.226 0.000 1.037 268 N CA 1.506 54.201 53.050 -0.592 0.000 0.851 268 N CB -0.045 37.799 38.487 -1.072 0.000 1.027 268 N HN 0.215 nan 8.380 nan 0.000 0.422 269 Q N 0.163 119.874 119.800 -0.148 0.000 2.030 269 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 269 Q C 2.117 178.169 176.000 0.088 0.000 0.986 269 Q CA 1.628 57.426 55.803 -0.009 0.000 0.843 269 Q CB -0.812 27.968 28.738 0.069 0.000 0.904 269 Q HN 0.507 nan 8.270 nan 0.000 0.420 270 A N 1.340 124.264 122.820 0.175 0.000 1.903 270 A HA -0.315 4.005 4.320 0.000 0.000 0.219 270 A C 2.104 179.758 177.584 0.116 0.000 1.191 270 A CA 2.187 54.402 52.037 0.296 0.000 0.638 270 A CB -0.851 18.377 19.000 0.380 0.000 0.823 270 A HN 0.530 nan 8.150 nan 0.000 0.451 271 Q N -0.740 119.087 119.800 0.045 0.000 2.135 271 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 271 Q C 1.808 177.767 176.000 -0.069 0.000 0.981 271 Q CA 1.781 57.577 55.803 -0.011 0.000 0.856 271 Q CB -0.156 28.614 28.738 0.054 0.000 0.902 271 Q HN 0.719 nan 8.270 nan 0.000 0.425 272 E N -0.283 119.834 120.200 -0.139 0.000 2.072 272 E HA -0.162 4.188 4.350 0.000 0.000 0.190 272 E C 2.049 178.435 176.600 -0.356 0.000 0.982 272 E CA 0.963 57.211 56.400 -0.254 0.000 0.803 272 E CB -0.160 29.319 29.700 -0.369 0.000 0.755 272 E HN 0.597 nan 8.360 nan 0.000 0.453 273 H N -1.189 117.696 119.070 -0.307 0.000 2.355 273 H HA 0.055 4.612 4.556 0.000 0.000 0.303 273 H C 1.005 175.915 175.328 -0.697 0.000 1.061 273 H CA 0.889 56.542 56.048 -0.658 0.000 1.368 273 H CB 0.153 29.228 29.762 -1.146 0.000 1.412 273 H HN 0.125 nan 8.280 nan 0.000 0.523 274 F N -0.027 119.978 119.950 0.091 0.000 2.772 274 F HA 0.334 4.861 4.527 0.000 0.000 0.316 274 F C 1.557 177.232 175.800 -0.207 0.000 1.114 274 F CA -0.360 57.618 58.000 -0.038 0.000 1.191 274 F CB 0.015 39.065 39.000 0.083 0.000 1.065 274 F HN -0.008 nan 8.300 nan 0.000 0.534 275 G N 0.254 109.032 108.800 -0.037 0.000 2.447 275 G HA2 0.066 4.026 3.960 0.000 0.000 0.269 275 G HA3 0.066 4.026 3.960 0.000 0.000 0.269 275 G C -0.298 174.628 174.900 0.043 0.000 1.455 275 G CA -0.533 44.555 45.100 -0.020 0.000 1.061 275 G HN 0.060 nan 8.290 nan 0.000 0.545 276 K N 0.482 120.940 120.400 0.097 0.000 2.436 276 K HA 0.177 4.497 4.320 0.000 0.000 0.282 276 K C -0.116 176.470 176.600 -0.023 0.000 1.044 276 K CA 0.596 56.881 56.287 -0.003 0.000 1.028 276 K CB 0.111 32.533 32.500 -0.130 0.000 0.919 276 K HN 0.438 nan 8.250 nan 0.000 0.474 277 D N 2.824 123.203 120.400 -0.036 0.000 2.983 277 D HA -0.191 4.449 4.640 0.000 0.000 0.225 277 D C 0.228 176.515 176.300 -0.023 0.000 1.174 277 D CA 0.806 54.788 54.000 -0.031 0.000 0.831 277 D CB -0.388 40.398 40.800 -0.024 0.000 1.104 277 D HN 0.523 nan 8.370 nan 0.000 0.421 278 K N -0.705 119.682 120.400 -0.021 0.000 2.276 278 K HA 0.224 4.544 4.320 0.000 0.000 0.198 278 K C 0.684 177.290 176.600 0.009 0.000 1.052 278 K CA 0.451 56.727 56.287 -0.019 0.000 0.984 278 K CB 0.782 33.258 32.500 -0.040 0.000 0.836 278 K HN 0.176 nan 8.250 nan 0.000 0.490 279 S N -0.199 115.523 115.700 0.037 0.000 2.533 279 S HA 0.350 4.820 4.470 0.000 0.000 0.271 279 S C -0.083 174.544 174.600 0.046 0.000 1.143 279 S CA -0.562 57.693 58.200 0.092 0.000 0.891 279 S CB 1.039 64.403 63.200 0.273 0.000 1.105 279 S HN -0.169 nan 8.310 nan 0.000 0.468 280 K N 2.080 122.508 120.400 0.045 0.000 2.323 280 K HA 0.190 4.510 4.320 0.000 0.000 0.197 280 K C 1.480 178.089 176.600 0.014 0.000 1.043 280 K CA 0.577 56.873 56.287 0.014 0.000 0.997 280 K CB 0.006 32.517 32.500 0.018 0.000 0.807 280 K HN 0.646 nan 8.250 nan 0.000 0.497 281 E N -0.202 120.028 120.200 0.049 0.000 2.031 281 E HA -0.098 4.252 4.350 0.000 0.000 0.193 281 E C 0.201 176.705 176.600 -0.161 0.000 0.994 281 E CA 0.905 57.318 56.400 0.022 0.000 0.800 281 E CB 0.053 29.825 29.700 0.120 0.000 0.752 281 E HN 0.084 nan 8.360 nan 0.000 0.447 282 F N 0.692 120.378 119.950 -0.439 0.000 2.619 282 F HA 0.197 4.724 4.527 0.000 0.000 0.308 282 F C -1.727 173.912 175.800 -0.267 0.000 1.097 282 F CA -0.956 56.687 58.000 -0.595 0.000 0.953 282 F CB 1.584 39.773 39.000 -1.352 0.000 1.287 282 F HN -0.242 nan 8.300 nan 0.000 0.446 283 Q N 6.644 125.662 119.800 -1.304 0.000 2.304 283 Q HA 0.343 4.683 4.340 0.000 0.000 0.270 283 Q C -0.593 174.647 176.000 -1.267 0.000 1.035 283 Q CA -0.665 54.579 55.803 -0.931 0.000 0.781 283 Q CB 2.028 30.493 28.738 -0.455 0.000 1.261 283 Q HN 0.969 nan 8.270 nan 0.000 0.444 284 L N 0.879 121.504 121.223 -0.997 0.000 2.141 284 L HA -0.005 4.336 4.340 0.000 0.000 0.209 284 L C 0.566 176.918 176.870 -0.863 0.000 1.094 284 L CA 1.331 55.552 54.840 -1.032 0.000 0.763 284 L CB -0.003 41.229 42.059 -1.377 0.000 0.908 284 L HN 0.491 nan 8.230 nan 0.000 0.437 285 F N -0.831 118.916 119.950 -0.338 0.000 2.668 285 F HA 0.188 4.715 4.527 0.000 0.000 0.297 285 F C 0.839 176.517 175.800 -0.202 0.000 1.124 285 F CA -0.378 57.472 58.000 -0.250 0.000 1.353 285 F CB -0.149 38.643 39.000 -0.348 0.000 0.992 285 F HN -0.020 nan 8.300 nan 0.000 0.524 286 S N -2.046 113.587 115.700 -0.112 0.000 2.661 286 S HA 0.768 5.238 4.470 0.000 0.000 0.268 286 S C -0.868 173.660 174.600 -0.119 0.000 1.162 286 S CA -0.710 57.437 58.200 -0.088 0.000 0.817 286 S CB 1.950 65.090 63.200 -0.099 0.000 1.141 286 S HN -0.065 nan 8.310 nan 0.000 0.477 287 S N -0.047 115.607 115.700 -0.076 0.000 2.537 287 S HA 0.684 5.154 4.470 0.000 0.000 0.271 287 S C -2.669 171.860 174.600 -0.119 0.000 1.148 287 S CA -1.022 57.138 58.200 -0.066 0.000 0.868 287 S CB 1.454 64.684 63.200 0.049 0.000 1.115 287 S HN 0.578 nan 8.310 nan 0.000 0.461 288 P HA 0.128 nan 4.420 nan 0.000 0.237 288 P C 0.437 177.541 177.300 -0.328 0.000 1.178 288 P CA 0.610 63.528 63.100 -0.303 0.000 0.766 288 P CB -0.065 31.398 31.700 -0.394 0.000 0.876 289 H N -1.279 117.791 119.070 -0.000 0.000 2.551 289 H HA 0.446 5.002 4.556 0.000 0.000 0.271 289 H C 1.326 176.575 175.328 -0.132 0.000 0.984 289 H CA 0.958 56.993 56.048 -0.021 0.000 1.164 289 H CB 0.466 30.270 29.762 0.071 0.000 1.437 289 H HN 0.140 nan 8.280 nan 0.000 0.550 290 G N 0.246 109.040 108.800 -0.010 0.000 2.357 290 G HA2 0.003 3.963 3.960 0.000 0.000 0.289 290 G HA3 0.003 3.963 3.960 0.000 0.000 0.289 290 G C -1.380 173.533 174.900 0.022 0.000 1.302 290 G CA -1.058 44.021 45.100 -0.035 0.000 0.936 290 G HN 0.017 nan 8.290 nan 0.000 0.513 291 K N 0.564 120.995 120.400 0.052 0.000 2.123 291 K HA 0.503 4.823 4.320 0.000 0.000 0.259 291 K C -0.552 176.125 176.600 0.128 0.000 0.960 291 K CA -0.364 55.968 56.287 0.075 0.000 0.872 291 K CB 1.197 33.740 32.500 0.072 0.000 1.079 291 K HN 0.584 nan 8.250 nan 0.000 0.440 292 D N 1.314 121.792 120.400 0.130 0.000 2.772 292 D HA -0.189 4.451 4.640 0.000 0.000 0.233 292 D C -0.491 175.931 176.300 0.203 0.000 1.143 292 D CA 0.851 54.962 54.000 0.184 0.000 0.700 292 D CB -1.285 39.651 40.800 0.226 0.000 1.076 292 D HN 0.379 nan 8.370 nan 0.000 0.430 293 L N 0.249 121.567 121.223 0.159 0.000 2.319 293 L HA 0.268 4.609 4.340 0.000 0.000 0.280 293 L C 2.101 178.995 176.870 0.040 0.000 1.099 293 L CA -0.532 54.388 54.840 0.134 0.000 0.828 293 L CB 0.702 42.840 42.059 0.132 0.000 1.150 293 L HN 0.150 nan 8.230 nan 0.000 0.442 294 L N 1.385 122.590 121.223 -0.030 0.000 4.252 294 L HA -0.346 3.995 4.340 0.000 0.000 0.370 294 L C -0.293 176.168 176.870 -0.682 0.000 0.743 294 L CA 1.557 56.169 54.840 -0.379 0.000 2.767 294 L CB -1.173 40.480 42.059 -0.677 0.000 0.809 294 L HN 0.438 nan 8.230 nan 0.000 0.696 295 F N -0.887 119.184 119.950 0.202 0.000 2.613 295 F HA 0.528 5.055 4.527 0.000 0.000 0.314 295 F C 0.422 176.372 175.800 0.250 0.000 1.075 295 F CA -1.151 57.023 58.000 0.290 0.000 0.945 295 F CB 0.729 39.925 39.000 0.327 0.000 1.310 295 F HN -0.232 nan 8.300 nan 0.000 0.467 296 E N 1.033 121.493 120.200 0.434 0.000 2.384 296 E HA 0.032 4.382 4.350 0.000 0.000 0.266 296 E C 0.094 176.797 176.600 0.172 0.000 1.012 296 E CA 0.227 56.769 56.400 0.237 0.000 0.901 296 E CB 0.684 30.450 29.700 0.109 0.000 0.967 296 E HN 0.525 nan 8.360 nan 0.000 0.435 297 D N 0.996 121.448 120.400 0.087 0.000 2.218 297 D HA -0.134 4.506 4.640 0.000 0.000 0.204 297 D C 1.594 177.801 176.300 -0.154 0.000 0.976 297 D CA 1.278 55.280 54.000 0.004 0.000 0.853 297 D CB 0.034 40.822 40.800 -0.021 0.000 0.939 297 D HN 0.407 nan 8.370 nan 0.000 0.481 298 S N -0.470 115.136 115.700 -0.157 0.000 2.522 298 S HA 0.204 4.674 4.470 0.000 0.000 0.227 298 S C 1.105 175.564 174.600 -0.235 0.000 0.986 298 S CA -0.009 58.069 58.200 -0.204 0.000 0.929 298 S CB -0.055 63.018 63.200 -0.212 0.000 0.769 298 S HN 0.199 nan 8.310 nan 0.000 0.529 299 A N 1.385 123.961 122.820 -0.408 0.000 2.445 299 A HA 0.369 4.689 4.320 0.000 0.000 0.242 299 A C 0.726 177.414 177.584 -1.493 0.000 1.075 299 A CA -0.189 51.287 52.037 -0.935 0.000 0.777 299 A CB 0.028 18.474 19.000 -0.922 0.000 1.013 299 A HN 0.599 nan 8.150 nan 0.000 0.493 300 H N 0.787 119.016 119.070 -1.402 0.000 2.827 300 H HA 0.328 4.885 4.556 0.000 0.000 0.269 300 H C 0.955 175.366 175.328 -1.528 0.000 1.031 300 H CA 0.925 56.210 56.048 -1.272 0.000 1.202 300 H CB 0.983 30.289 29.762 -0.760 0.000 1.511 300 H HN 0.973 nan 8.280 nan 0.000 0.517 301 G N 0.153 107.827 108.800 -1.877 0.000 2.336 301 G HA2 0.267 4.227 3.960 0.000 0.000 0.286 301 G HA3 0.267 4.227 3.960 0.000 0.000 0.286 301 G C -2.105 172.174 174.900 -1.034 0.000 1.269 301 G CA -0.810 43.486 45.100 -1.340 0.000 0.873 301 G HN -0.004 nan 8.290 nan 0.000 0.494 302 F N -0.165 119.908 119.950 0.205 0.000 2.565 302 F HA 0.800 5.328 4.527 0.000 0.000 0.313 302 F C 0.136 176.347 175.800 0.686 0.000 1.091 302 F CA -0.852 57.407 58.000 0.431 0.000 0.915 302 F CB 2.210 41.428 39.000 0.363 0.000 1.208 302 F HN 0.342 nan 8.300 nan 0.000 0.453 303 L N 1.970 123.639 121.223 0.745 0.000 2.342 303 L HA 0.507 4.847 4.340 0.000 0.000 0.271 303 L C -0.149 176.798 176.870 0.128 0.000 1.008 303 L CA -1.102 53.971 54.840 0.388 0.000 0.818 303 L CB 2.168 44.346 42.059 0.198 0.000 1.296 303 L HN 0.522 nan 8.230 nan 0.000 0.427 304 K N 1.186 121.297 120.400 -0.481 0.000 2.322 304 K HA 0.279 4.599 4.320 0.000 0.000 0.283 304 K C -0.789 175.666 176.600 -0.241 0.000 1.042 304 K CA -0.477 55.419 56.287 -0.652 0.000 0.958 304 K CB 1.134 32.898 32.500 -1.227 0.000 0.984 304 K HN 0.300 nan 8.250 nan 0.000 0.473 305 V N 7.736 127.574 119.914 -0.127 0.000 2.521 305 V HA 0.070 4.191 4.120 0.000 0.000 0.286 305 V C -1.741 174.301 176.094 -0.088 0.000 1.034 305 V CA -1.330 60.933 62.300 -0.061 0.000 1.045 305 V CB 0.508 32.277 31.823 -0.089 0.000 0.974 305 V HN 0.842 nan 8.190 nan 0.000 0.480 306 P HA 0.159 nan 4.420 nan 0.000 0.267 306 P C -2.491 174.785 177.300 -0.041 0.000 1.200 306 P CA -1.164 61.903 63.100 -0.056 0.000 0.772 306 P CB -0.292 31.395 31.700 -0.023 0.000 0.855 307 P HA -0.056 nan 4.420 nan 0.000 0.266 307 P C 0.639 177.930 177.300 -0.014 0.000 1.193 307 P CA 0.292 63.375 63.100 -0.029 0.000 0.770 307 P CB 0.264 31.949 31.700 -0.025 0.000 0.836 308 R N 0.295 120.788 120.500 -0.011 0.000 3.878 308 R HA -0.186 4.154 4.340 0.000 0.000 0.330 308 R C -0.592 175.706 176.300 -0.004 0.000 1.186 308 R CA 0.496 56.593 56.100 -0.006 0.000 0.885 308 R CB -1.881 28.418 30.300 -0.002 0.000 1.377 308 R HN 0.608 nan 8.270 nan 0.000 0.523 309 M N 2.486 122.084 119.600 -0.004 0.000 2.069 309 M HA 0.165 4.645 4.480 0.000 0.000 0.349 309 M C -0.191 176.103 176.300 -0.010 0.000 1.194 309 M CA -0.398 54.910 55.300 0.013 0.000 1.081 309 M CB 0.608 33.235 32.600 0.044 0.000 1.500 309 M HN 0.212 nan 8.290 nan 0.000 0.438 310 D N 3.622 124.001 120.400 -0.034 0.000 2.357 310 D HA 0.299 4.940 4.640 0.000 0.000 0.242 310 D C 1.152 177.396 176.300 -0.093 0.000 1.153 310 D CA -0.041 53.894 54.000 -0.109 0.000 0.918 310 D CB 0.906 41.594 40.800 -0.188 0.000 1.181 310 D HN 0.630 nan 8.370 nan 0.000 0.435 311 A N 1.693 124.409 122.820 -0.173 0.000 1.940 311 A HA -0.345 3.975 4.320 0.000 0.000 0.221 311 A C 1.915 179.517 177.584 0.030 0.000 1.190 311 A CA 1.999 54.004 52.037 -0.052 0.000 0.647 311 A CB -0.785 18.165 19.000 -0.083 0.000 0.821 311 A HN 0.689 nan 8.150 nan 0.000 0.457 312 K N -1.356 118.960 120.400 -0.139 0.000 2.057 312 K HA 0.021 4.341 4.320 0.000 0.000 0.206 312 K C 2.167 178.803 176.600 0.060 0.000 1.050 312 K CA 1.390 57.671 56.287 -0.010 0.000 0.935 312 K CB -0.251 32.208 32.500 -0.069 0.000 0.715 312 K HN 0.497 nan 8.250 nan 0.000 0.439 313 M N -0.249 119.380 119.600 0.048 0.000 2.108 313 M HA -0.230 4.250 4.480 0.000 0.000 0.261 313 M C 2.162 178.538 176.300 0.126 0.000 1.066 313 M CA 1.667 57.015 55.300 0.080 0.000 1.107 313 M CB -0.215 32.425 32.600 0.066 0.000 1.356 313 M HN 0.185 nan 8.290 nan 0.000 0.406 314 Y N 0.626 120.951 120.300 0.043 0.000 2.314 314 Y HA -0.126 4.424 4.550 0.000 0.000 0.293 314 Y C 1.655 177.622 175.900 0.112 0.000 1.129 314 Y CA 1.426 59.570 58.100 0.073 0.000 1.201 314 Y CB -0.107 38.399 38.460 0.076 0.000 0.999 314 Y HN 0.129 nan 8.280 nan 0.000 0.541 315 L N -0.274 120.996 121.223 0.078 0.000 2.375 315 L HA 0.283 4.624 4.340 0.000 0.000 0.215 315 L C 1.054 177.978 176.870 0.089 0.000 1.108 315 L CA 0.372 55.267 54.840 0.091 0.000 0.830 315 L CB -0.754 41.492 42.059 0.313 0.000 0.959 315 L HN 0.324 nan 8.230 nan 0.000 0.457 316 G N -1.184 107.657 108.800 0.069 0.000 2.692 316 G HA2 -0.315 3.645 3.960 0.000 0.000 0.686 316 G HA3 -0.315 3.645 3.960 0.000 0.000 0.686 316 G C -0.299 174.679 174.900 0.131 0.000 1.243 316 G CA -0.047 45.105 45.100 0.087 0.000 0.782 316 G HN 0.072 nan 8.290 nan 0.000 0.625 317 Y N 1.052 121.366 120.300 0.022 0.000 2.109 317 Y HA -0.076 4.474 4.550 0.000 0.000 0.285 317 Y C 2.778 178.681 175.900 0.005 0.000 1.131 317 Y CA 2.647 60.754 58.100 0.012 0.000 1.121 317 Y CB 0.139 38.600 38.460 0.002 0.000 0.987 317 Y HN 0.716 nan 8.280 nan 0.000 0.495 318 E N -0.660 119.681 120.200 0.236 0.000 2.482 318 E HA -0.216 4.134 4.350 0.000 0.000 0.196 318 E C 1.593 178.222 176.600 0.048 0.000 1.047 318 E CA 0.744 57.219 56.400 0.125 0.000 0.869 318 E CB -1.039 28.778 29.700 0.195 0.000 0.836 318 E HN 0.688 nan 8.360 nan 0.000 0.520 319 Y N 1.410 121.662 120.300 -0.080 0.000 2.231 319 Y HA -0.010 4.540 4.550 0.000 0.000 0.294 319 Y C 2.194 177.985 175.900 -0.182 0.000 1.120 319 Y CA 1.022 59.055 58.100 -0.112 0.000 1.141 319 Y CB -0.315 38.091 38.460 -0.090 0.000 1.022 319 Y HN -0.099 nan 8.280 nan 0.000 0.523 320 V N -0.196 119.513 119.914 -0.340 0.000 2.343 320 V HA -0.320 3.800 4.120 0.000 0.000 0.247 320 V C 2.280 178.086 176.094 -0.480 0.000 1.051 320 V CA 2.475 64.483 62.300 -0.487 0.000 1.036 320 V CB -1.190 30.480 31.823 -0.254 0.000 0.654 320 V HN 0.454 nan 8.190 nan 0.000 0.451 321 T N 0.536 114.823 114.554 -0.446 0.000 2.665 321 T HA -0.243 4.107 4.350 0.000 0.000 0.268 321 T C 2.072 176.595 174.700 -0.294 0.000 1.035 321 T CA 1.783 63.652 62.100 -0.386 0.000 1.151 321 T CB -0.520 68.102 68.868 -0.410 0.000 0.862 321 T HN 0.593 nan 8.240 nan 0.000 0.438 322 A N 0.959 123.619 122.820 -0.266 0.000 1.917 322 A HA -0.089 4.231 4.320 0.000 0.000 0.219 322 A C 2.289 179.692 177.584 -0.302 0.000 1.182 322 A CA 1.431 53.334 52.037 -0.224 0.000 0.633 322 A CB -0.810 18.113 19.000 -0.129 0.000 0.819 322 A HN 0.553 nan 8.150 nan 0.000 0.448 323 I N -1.292 119.011 120.570 -0.446 0.000 2.133 323 I HA -0.244 3.926 4.170 0.000 0.000 0.238 323 I C 2.784 178.695 176.117 -0.343 0.000 1.074 323 I CA 1.411 62.424 61.300 -0.479 0.000 1.342 323 I CB -0.385 37.108 38.000 -0.846 0.000 1.053 323 I HN 0.259 nan 8.210 nan 0.000 0.404 324 R N 0.687 120.995 120.500 -0.320 0.000 2.120 324 R HA -0.140 4.200 4.340 0.000 0.000 0.234 324 R C 1.904 178.093 176.300 -0.186 0.000 1.123 324 R CA 1.261 57.254 56.100 -0.177 0.000 0.975 324 R CB -0.388 29.844 30.300 -0.112 0.000 0.866 324 R HN 0.408 nan 8.270 nan 0.000 0.446 325 N N 0.755 119.318 118.700 -0.230 0.000 2.453 325 N HA -0.123 4.617 4.740 0.000 0.000 0.183 325 N C 0.936 176.183 175.510 -0.439 0.000 1.041 325 N CA 0.619 53.510 53.050 -0.265 0.000 0.900 325 N CB 0.022 38.376 38.487 -0.221 0.000 0.961 325 N HN 0.115 nan 8.380 nan 0.000 0.443 326 L N 0.279 121.266 121.223 -0.395 0.000 2.928 326 L HA 0.278 4.618 4.340 0.000 0.000 0.236 326 L C 0.653 177.356 176.870 -0.277 0.000 1.290 326 L CA 0.337 54.901 54.840 -0.460 0.000 1.099 326 L CB -0.080 41.802 42.059 -0.295 0.000 1.437 326 L HN -0.103 nan 8.230 nan 0.000 0.493 327 R N -1.674 118.674 120.500 -0.252 0.000 2.599 327 R HA 0.183 4.523 4.340 0.000 0.000 0.248 327 R C 0.569 176.833 176.300 -0.061 0.000 0.970 327 R CA 0.883 56.930 56.100 -0.088 0.000 1.188 327 R CB 0.609 30.891 30.300 -0.030 0.000 1.736 327 R HN 0.460 nan 8.270 nan 0.000 0.504 328 E N -0.773 119.352 120.200 -0.124 0.000 2.895 328 E HA 0.101 4.451 4.350 0.000 0.000 0.254 328 E C 0.533 177.099 176.600 -0.057 0.000 1.139 328 E CA 0.022 56.395 56.400 -0.046 0.000 1.832 328 E CB -0.194 29.490 29.700 -0.027 0.000 2.683 328 E HN 0.094 nan 8.360 nan 0.000 1.040 329 G N 2.797 111.521 108.800 -0.127 0.000 2.138 329 G HA2 0.126 4.086 3.960 0.000 0.000 0.256 329 G HA3 0.126 4.086 3.960 0.000 0.000 0.256 329 G C 0.252 175.129 174.900 -0.039 0.000 1.141 329 G CA 0.706 45.749 45.100 -0.095 0.000 0.967 329 G HN 0.071 nan 8.290 nan 0.000 0.435 330 T N 1.249 115.840 114.554 0.061 0.000 3.225 330 T HA 0.480 4.830 4.350 0.000 0.000 0.347 330 T C 0.634 175.431 174.700 0.162 0.000 1.254 330 T CA -0.116 62.086 62.100 0.170 0.000 0.950 330 T CB 0.498 69.426 68.868 0.100 0.000 1.873 330 T HN 0.709 nan 8.240 nan 0.000 0.563 331 c N 0.000 118.663 118.600 0.105 0.000 2.653 331 c HA 0.000 4.570 4.570 0.000 0.000 0.325 331 c CA 0.000 56.367 56.329 0.063 0.000 1.963 331 c CB 0.000 42.535 42.510 0.041 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568