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 1n7w_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGWVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF 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 0.000 176.310 176.300 0.017 0.000 2.045 3 D CA 0.000 54.011 54.000 0.018 0.000 0.868 3 D CB 0.000 40.808 40.800 0.013 0.000 0.688 4 K N 0.795 121.202 120.400 0.012 0.000 4.558 4 K HA 0.367 4.687 4.320 -0.000 0.000 0.575 4 K C -1.726 174.879 176.600 0.009 0.000 1.033 4 K CA -0.478 55.816 56.287 0.010 0.000 0.923 4 K CB 0.423 32.934 32.500 0.018 0.000 1.661 4 K HN 0.248 nan 8.250 nan 0.000 0.735 5 T N 1.163 115.722 114.554 0.008 0.000 2.767 5 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 5 T C -0.876 173.841 174.700 0.030 0.000 0.963 5 T CA -0.567 61.538 62.100 0.009 0.000 1.019 5 T CB 0.917 69.784 68.868 -0.001 0.000 0.923 5 T HN 0.233 nan 8.240 nan 0.000 0.468 6 V N 5.300 125.246 119.914 0.053 0.000 2.370 6 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 6 V C 0.427 176.591 176.094 0.118 0.000 1.029 6 V CA -0.838 61.522 62.300 0.099 0.000 0.870 6 V CB 1.043 32.977 31.823 0.185 0.000 0.984 6 V HN 0.733 nan 8.190 nan 0.000 0.451 7 R N 4.773 125.317 120.500 0.073 0.000 2.248 7 R HA 0.181 4.521 4.340 -0.000 0.000 0.337 7 R C -0.484 175.866 176.300 0.084 0.000 1.106 7 R CA -0.264 55.879 56.100 0.071 0.000 0.959 7 R CB 0.693 31.003 30.300 0.017 0.000 1.075 7 R HN 0.680 nan 8.270 nan 0.000 0.480 8 W N 4.225 125.548 121.300 0.038 0.000 2.272 8 W HA 0.162 4.822 4.660 -0.000 0.000 0.318 8 W C -0.373 176.171 176.519 0.042 0.000 1.255 8 W CA -0.968 56.416 57.345 0.064 0.000 1.200 8 W CB 1.371 30.904 29.460 0.121 0.000 1.170 8 W HN 0.428 nan 8.180 nan 0.000 0.549 9 c N 6.510 125.065 118.600 -0.075 0.000 2.246 9 c HA 0.695 5.265 4.570 -0.000 0.000 0.329 9 c C 0.414 174.624 174.090 0.200 0.000 1.221 9 c CA -0.314 56.038 56.329 0.039 0.000 1.697 9 c CB -1.258 41.209 42.510 -0.071 0.000 2.312 9 c HN 0.567 nan 8.230 nan 0.000 0.509 10 A N 5.196 128.134 122.820 0.195 0.000 2.306 10 A HA 0.688 5.008 4.320 -0.000 0.000 0.314 10 A C -0.518 177.125 177.584 0.098 0.000 1.164 10 A CA -0.349 51.795 52.037 0.179 0.000 0.822 10 A CB 0.818 19.905 19.000 0.146 0.000 1.130 10 A HN 0.794 nan 8.150 nan 0.000 0.496 11 V N 2.678 122.650 119.914 0.097 0.000 2.304 11 V HA 0.531 4.651 4.120 -0.000 0.000 0.269 11 V C 0.612 176.699 176.094 -0.012 0.000 1.036 11 V CA 0.784 63.110 62.300 0.043 0.000 0.840 11 V CB -0.449 31.419 31.823 0.076 0.000 1.036 11 V HN 1.394 nan 8.190 nan 0.000 0.466 12 S N 3.527 119.198 115.700 -0.047 0.000 3.845 12 S HA -0.157 4.313 4.470 -0.000 0.000 0.641 12 S C 1.373 175.907 174.600 -0.111 0.000 1.900 12 S CA 0.496 58.636 58.200 -0.100 0.000 2.062 12 S CB -0.145 62.962 63.200 -0.155 0.000 0.327 12 S HN 0.895 nan 8.310 nan 0.000 1.788 13 E N 0.756 120.836 120.200 -0.200 0.000 2.070 13 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 13 E C 1.706 178.228 176.600 -0.130 0.000 1.004 13 E CA 2.521 58.802 56.400 -0.199 0.000 0.805 13 E CB -0.760 28.779 29.700 -0.268 0.000 0.744 13 E HN 0.860 nan 8.360 nan 0.000 0.451 14 H N 0.640 119.714 119.070 0.006 0.000 2.321 14 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 14 H C 2.186 177.534 175.328 0.034 0.000 1.087 14 H CA 1.195 57.260 56.048 0.028 0.000 1.319 14 H CB 0.056 29.862 29.762 0.073 0.000 1.379 14 H HN 0.218 nan 8.280 nan 0.000 0.501 15 E N 0.607 120.897 120.200 0.149 0.000 2.150 15 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 15 E C 2.471 179.119 176.600 0.080 0.000 0.985 15 E CA 0.572 57.043 56.400 0.118 0.000 0.814 15 E CB -0.041 29.730 29.700 0.118 0.000 0.752 15 E HN 0.492 nan 8.360 nan 0.000 0.466 16 A N 0.979 123.825 122.820 0.043 0.000 1.933 16 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 16 A C 2.363 179.949 177.584 0.002 0.000 1.175 16 A CA 1.788 53.839 52.037 0.024 0.000 0.628 16 A CB -0.736 18.259 19.000 -0.008 0.000 0.814 16 A HN 0.164 nan 8.150 nan 0.000 0.444 17 T N -0.424 114.111 114.554 -0.033 0.000 2.737 17 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 17 T C 1.988 176.657 174.700 -0.052 0.000 1.038 17 T CA 1.621 63.650 62.100 -0.118 0.000 1.144 17 T CB -0.168 68.510 68.868 -0.318 0.000 0.866 17 T HN 0.585 nan 8.240 nan 0.000 0.434 18 K N 0.201 120.628 120.400 0.045 0.000 2.097 18 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 18 K C 2.646 179.344 176.600 0.164 0.000 1.049 18 K CA 1.180 57.575 56.287 0.180 0.000 0.933 18 K CB -0.521 32.097 32.500 0.197 0.000 0.717 18 K HN 0.344 nan 8.250 nan 0.000 0.442 19 c N 1.489 120.158 118.600 0.114 0.000 2.413 19 c HA -0.106 4.464 4.570 -0.000 0.000 0.276 19 c C 2.570 176.700 174.090 0.067 0.000 1.248 19 c CA 1.169 57.580 56.329 0.138 0.000 1.742 19 c CB -0.764 41.822 42.510 0.126 0.000 2.017 19 c HN 0.549 nan 8.230 nan 0.000 0.481 20 Q N -0.066 119.738 119.800 0.006 0.000 2.096 20 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 20 Q C 2.483 178.415 176.000 -0.114 0.000 0.982 20 Q CA 2.017 57.787 55.803 -0.054 0.000 0.850 20 Q CB -0.275 28.429 28.738 -0.057 0.000 0.901 20 Q HN 0.667 nan 8.270 nan 0.000 0.422 21 S N 0.512 116.149 115.700 -0.105 0.000 2.368 21 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 21 S C 1.489 175.770 174.600 -0.530 0.000 1.029 21 S CA 0.787 58.847 58.200 -0.232 0.000 0.988 21 S CB -0.315 62.843 63.200 -0.070 0.000 0.838 21 S HN 0.354 nan 8.310 nan 0.000 0.462 22 F N 3.121 122.666 119.950 -0.676 0.000 2.126 22 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 22 F C 2.285 177.842 175.800 -0.406 0.000 1.096 22 F CA 1.474 59.072 58.000 -0.670 0.000 1.255 22 F CB -0.728 38.156 39.000 -0.194 0.000 0.997 22 F HN 0.062 nan 8.300 nan 0.000 0.479 23 R N 0.362 120.662 120.500 -0.332 0.000 2.088 23 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 23 R C 2.023 178.140 176.300 -0.305 0.000 1.136 23 R CA 2.205 58.091 56.100 -0.356 0.000 0.926 23 R CB -0.730 29.442 30.300 -0.213 0.000 0.837 23 R HN 0.194 nan 8.270 nan 0.000 0.429 24 D N -0.169 120.059 120.400 -0.287 0.000 2.116 24 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 24 D C 2.002 178.097 176.300 -0.341 0.000 0.998 24 D CA 1.315 55.134 54.000 -0.302 0.000 0.836 24 D CB -0.588 40.011 40.800 -0.334 0.000 0.951 24 D HN 0.442 nan 8.370 nan 0.000 0.449 25 H N -0.381 118.479 119.070 -0.351 0.000 2.353 25 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 25 H C 2.160 177.436 175.328 -0.087 0.000 1.090 25 H CA 0.781 56.657 56.048 -0.286 0.000 1.327 25 H CB -0.023 29.323 29.762 -0.693 0.000 1.383 25 H HN 0.126 nan 8.280 nan 0.000 0.508 26 M N 0.730 120.295 119.600 -0.058 0.000 2.358 26 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 26 M C 1.912 178.176 176.300 -0.060 0.000 1.064 26 M CA 1.079 56.379 55.300 -0.000 0.000 1.093 26 M CB -0.473 32.003 32.600 -0.206 0.000 1.401 26 M HN 0.202 nan 8.290 nan 0.000 0.440 27 K N -0.112 120.228 120.400 -0.099 0.000 2.116 27 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 27 K C 1.890 178.456 176.600 -0.057 0.000 1.052 27 K CA 1.512 57.745 56.287 -0.091 0.000 0.952 27 K CB -0.087 32.346 32.500 -0.112 0.000 0.729 27 K HN 0.350 nan 8.250 nan 0.000 0.446 28 S N 0.139 115.820 115.700 -0.032 0.000 2.607 28 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 28 S C 1.595 176.207 174.600 0.019 0.000 0.969 28 S CA 0.597 58.797 58.200 0.000 0.000 0.927 28 S CB -0.109 63.104 63.200 0.021 0.000 0.772 28 S HN 0.156 nan 8.310 nan 0.000 0.533 29 V N -2.788 117.115 119.914 -0.019 0.000 3.251 29 V HA 0.517 4.637 4.120 -0.000 0.000 0.239 29 V C 0.404 176.396 176.094 -0.170 0.000 1.332 29 V CA -0.505 61.726 62.300 -0.116 0.000 1.224 29 V CB -0.346 31.293 31.823 -0.307 0.000 1.004 29 V HN 0.308 nan 8.190 nan 0.000 0.464 30 I N 4.809 125.289 120.570 -0.151 0.000 2.416 30 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 30 I C -2.017 174.065 176.117 -0.058 0.000 1.051 30 I CA -2.157 59.078 61.300 -0.109 0.000 1.375 30 I CB 0.737 38.681 38.000 -0.093 0.000 1.407 30 I HN 0.271 nan 8.210 nan 0.000 0.516 31 P HA 0.073 nan 4.420 nan 0.000 0.272 31 P C 0.891 178.178 177.300 -0.022 0.000 1.240 31 P CA -0.210 62.877 63.100 -0.021 0.000 0.791 31 P CB 0.534 32.230 31.700 -0.007 0.000 0.978 32 S N 0.548 116.236 115.700 -0.019 0.000 2.428 32 S HA -0.251 4.219 4.470 -0.000 0.000 0.240 32 S C 1.039 175.630 174.600 -0.015 0.000 1.036 32 S CA 1.912 60.100 58.200 -0.019 0.000 1.009 32 S CB -1.246 61.945 63.200 -0.015 0.000 0.803 32 S HN 0.649 nan 8.310 nan 0.000 0.486 33 D N 0.968 121.362 120.400 -0.009 0.000 2.339 33 D HA 0.294 4.934 4.640 -0.000 0.000 0.217 33 D C 0.853 177.152 176.300 -0.001 0.000 1.050 33 D CA 0.261 54.259 54.000 -0.003 0.000 0.856 33 D CB -0.621 40.181 40.800 0.003 0.000 0.922 33 D HN 0.492 nan 8.370 nan 0.000 0.518 34 G N 0.870 109.665 108.800 -0.009 0.000 2.522 34 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 34 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 34 G C -2.526 172.366 174.900 -0.014 0.000 1.210 34 G CA -1.434 43.661 45.100 -0.008 0.000 0.960 34 G HN -0.020 nan 8.290 nan 0.000 0.497 35 P HA 0.183 nan 4.420 nan 0.000 0.271 35 P C -0.247 177.027 177.300 -0.044 0.000 1.218 35 P CA -0.050 63.044 63.100 -0.011 0.000 0.780 35 P CB 1.447 33.153 31.700 0.009 0.000 0.901 36 S N 1.020 116.691 115.700 -0.049 0.000 2.634 36 S HA 0.657 5.127 4.470 -0.000 0.000 0.296 36 S C -0.513 174.029 174.600 -0.097 0.000 1.104 36 S CA -0.754 57.390 58.200 -0.093 0.000 0.920 36 S CB 1.156 64.311 63.200 -0.076 0.000 1.111 36 S HN 0.215 nan 8.310 nan 0.000 0.493 37 V N 0.749 120.563 119.914 -0.167 0.000 2.667 37 V HA 0.899 5.019 4.120 -0.000 0.000 0.308 37 V C 0.202 176.250 176.094 -0.077 0.000 1.048 37 V CA -0.430 61.785 62.300 -0.141 0.000 0.928 37 V CB 1.295 32.900 31.823 -0.364 0.000 1.004 37 V HN 1.302 nan 8.190 nan 0.000 0.444 38 A N 2.353 125.176 122.820 0.005 0.000 2.435 38 A HA 0.774 5.094 4.320 -0.000 0.000 0.304 38 A C -0.943 176.684 177.584 0.072 0.000 1.064 38 A CA -0.426 51.620 52.037 0.015 0.000 0.727 38 A CB 1.624 20.633 19.000 0.015 0.000 1.284 38 A HN 0.836 nan 8.150 nan 0.000 0.415 39 c N 1.486 120.119 118.600 0.056 0.000 2.345 39 c HA 0.654 5.224 4.570 -0.000 0.000 0.323 39 c C -0.072 174.055 174.090 0.063 0.000 1.276 39 c CA -0.628 55.757 56.329 0.092 0.000 1.543 39 c CB 0.429 42.983 42.510 0.074 0.000 2.211 39 c HN 0.581 nan 8.230 nan 0.000 0.493 40 V N 3.940 123.900 119.914 0.077 0.000 2.357 40 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 40 V C 0.109 176.225 176.094 0.036 0.000 1.018 40 V CA -0.453 61.868 62.300 0.036 0.000 0.841 40 V CB 1.307 33.140 31.823 0.016 0.000 0.991 40 V HN 0.811 nan 8.190 nan 0.000 0.437 41 K N 5.086 125.495 120.400 0.015 0.000 2.227 41 K HA 0.516 4.836 4.320 -0.000 0.000 0.280 41 K C -0.569 176.022 176.600 -0.015 0.000 1.041 41 K CA -0.613 55.677 56.287 0.005 0.000 0.905 41 K CB 0.676 33.170 32.500 -0.008 0.000 1.068 41 K HN 0.465 nan 8.250 nan 0.000 0.470 42 K N 1.693 122.083 120.400 -0.018 0.000 2.433 42 K HA 0.384 4.703 4.320 -0.000 0.000 0.252 42 K C 0.073 176.644 176.600 -0.048 0.000 1.015 42 K CA -0.614 55.649 56.287 -0.039 0.000 0.860 42 K CB 1.774 34.246 32.500 -0.046 0.000 1.359 42 K HN 0.611 nan 8.250 nan 0.000 0.452 43 A N 0.193 122.973 122.820 -0.065 0.000 2.072 43 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 43 A C 0.510 178.045 177.584 -0.081 0.000 1.156 43 A CA 1.205 53.197 52.037 -0.075 0.000 0.701 43 A CB -0.069 18.886 19.000 -0.075 0.000 0.816 43 A HN 0.653 nan 8.150 nan 0.000 0.458 44 S N -2.822 112.828 115.700 -0.083 0.000 2.596 44 S HA 0.406 4.875 4.470 -0.000 0.000 0.270 44 S C 0.472 175.020 174.600 -0.086 0.000 1.155 44 S CA -0.029 58.127 58.200 -0.072 0.000 0.827 44 S CB 0.094 63.218 63.200 -0.127 0.000 1.130 44 S HN 0.829 nan 8.310 nan 0.000 0.467 45 Y N 0.692 120.890 120.300 -0.170 0.000 2.256 45 Y HA 0.080 4.630 4.550 -0.000 0.000 0.288 45 Y C 1.626 177.398 175.900 -0.214 0.000 1.155 45 Y CA 1.053 59.053 58.100 -0.168 0.000 1.203 45 Y CB -0.646 37.632 38.460 -0.303 0.000 0.980 45 Y HN 0.478 nan 8.280 nan 0.000 0.530 46 L N 1.283 121.768 121.223 -1.229 0.000 2.046 46 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 46 L C 1.733 178.331 176.870 -0.453 0.000 1.077 46 L CA 1.871 56.110 54.840 -1.000 0.000 0.747 46 L CB -1.010 40.501 42.059 -0.913 0.000 0.896 46 L HN 0.230 nan 8.230 nan 0.000 0.432 47 D N -1.798 118.410 120.400 -0.320 0.000 2.219 47 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 47 D C 2.344 178.554 176.300 -0.151 0.000 0.970 47 D CA 1.054 54.938 54.000 -0.194 0.000 0.851 47 D CB -0.349 40.366 40.800 -0.142 0.000 0.943 47 D HN 0.347 nan 8.370 nan 0.000 0.488 48 c N 0.326 118.841 118.600 -0.140 0.000 2.446 48 c HA -0.023 4.547 4.570 -0.000 0.000 0.277 48 c C 2.779 176.809 174.090 -0.100 0.000 1.275 48 c CA -0.058 56.218 56.329 -0.089 0.000 1.727 48 c CB -0.816 41.674 42.510 -0.035 0.000 2.010 48 c HN 0.333 nan 8.230 nan 0.000 0.486 49 I N 0.405 120.899 120.570 -0.126 0.000 2.113 49 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 49 I C 2.825 178.877 176.117 -0.108 0.000 1.070 49 I CA 1.621 62.857 61.300 -0.106 0.000 1.332 49 I CB -0.595 37.327 38.000 -0.130 0.000 1.044 49 I HN 0.317 nan 8.210 nan 0.000 0.402 50 R N 0.672 121.093 120.500 -0.131 0.000 2.091 50 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 50 R C 2.446 178.692 176.300 -0.089 0.000 1.136 50 R CA 1.593 57.628 56.100 -0.109 0.000 0.959 50 R CB -0.557 29.674 30.300 -0.116 0.000 0.856 50 R HN 0.417 nan 8.270 nan 0.000 0.437 51 A N 1.303 124.069 122.820 -0.090 0.000 1.883 51 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 51 A C 2.165 179.706 177.584 -0.071 0.000 1.186 51 A CA 1.452 53.444 52.037 -0.075 0.000 0.624 51 A CB -0.551 18.405 19.000 -0.072 0.000 0.822 51 A HN 0.213 nan 8.150 nan 0.000 0.444 52 I N -0.399 120.123 120.570 -0.079 0.000 2.226 52 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 52 I C 2.925 179.004 176.117 -0.065 0.000 1.100 52 I CA 1.034 62.287 61.300 -0.078 0.000 1.374 52 I CB -0.316 37.630 38.000 -0.091 0.000 1.057 52 I HN 0.361 nan 8.210 nan 0.000 0.413 53 A N 0.588 123.369 122.820 -0.065 0.000 1.969 53 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 53 A C 2.285 179.837 177.584 -0.054 0.000 1.169 53 A CA 1.592 53.594 52.037 -0.059 0.000 0.635 53 A CB -0.572 18.389 19.000 -0.066 0.000 0.810 53 A HN 0.423 nan 8.150 nan 0.000 0.445 54 A N -1.092 121.695 122.820 -0.055 0.000 2.278 54 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 54 A C 0.889 178.448 177.584 -0.042 0.000 1.213 54 A CA 0.710 52.718 52.037 -0.048 0.000 0.840 54 A CB -0.661 18.309 19.000 -0.050 0.000 0.866 54 A HN 0.776 nan 8.150 nan 0.000 0.489 55 N N -0.727 117.947 118.700 -0.043 0.000 2.747 55 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 55 N C 0.518 176.006 175.510 -0.036 0.000 1.107 55 N CA 1.276 54.303 53.050 -0.037 0.000 0.707 55 N CB -1.115 37.354 38.487 -0.029 0.000 1.054 55 N HN 0.590 nan 8.380 nan 0.000 0.555 56 E N -1.306 118.869 120.200 -0.042 0.000 2.276 56 E HA 0.311 4.661 4.350 -0.000 0.000 0.193 56 E C 0.661 177.238 176.600 -0.039 0.000 0.983 56 E CA 1.082 57.459 56.400 -0.038 0.000 0.861 56 E CB 0.372 30.046 29.700 -0.043 0.000 0.817 56 E HN 0.545 nan 8.360 nan 0.000 0.485 57 A N 0.303 123.092 122.820 -0.052 0.000 2.564 57 A HA 0.468 4.788 4.320 -0.000 0.000 0.288 57 A C -0.533 177.001 177.584 -0.083 0.000 1.164 57 A CA -0.577 51.422 52.037 -0.063 0.000 0.712 57 A CB 1.170 20.123 19.000 -0.078 0.000 1.303 57 A HN -0.155 nan 8.150 nan 0.000 0.418 58 D N -0.807 119.524 120.400 -0.115 0.000 2.482 58 D HA 0.440 5.080 4.640 -0.000 0.000 0.251 58 D C 0.494 176.656 176.300 -0.229 0.000 1.073 58 D CA 1.356 55.280 54.000 -0.127 0.000 0.892 58 D CB 1.081 41.839 40.800 -0.070 0.000 1.202 58 D HN 0.813 nan 8.370 nan 0.000 0.496 59 A N 0.240 122.798 122.820 -0.438 0.000 2.594 59 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 59 A C -1.595 175.420 177.584 -0.949 0.000 1.105 59 A CA -0.652 50.970 52.037 -0.691 0.000 0.694 59 A CB 2.404 20.828 19.000 -0.959 0.000 1.291 59 A HN -0.038 nan 8.150 nan 0.000 0.410 60 V N -0.003 119.512 119.914 -0.665 0.000 3.036 60 V HA 0.551 4.671 4.120 -0.000 0.000 0.280 60 V C -1.002 175.117 176.094 0.041 0.000 1.497 60 V CA -0.191 61.917 62.300 -0.319 0.000 0.982 60 V CB 2.300 34.055 31.823 -0.113 0.000 1.171 60 V HN 1.210 nan 8.190 nan 0.000 0.444 61 T N 7.275 121.997 114.554 0.280 0.000 2.806 61 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 61 T C -0.449 174.446 174.700 0.324 0.000 0.966 61 T CA -0.186 62.138 62.100 0.374 0.000 1.060 61 T CB 0.804 69.968 68.868 0.493 0.000 0.927 61 T HN 0.537 nan 8.240 nan 0.000 0.485 62 L N 2.011 123.398 121.223 0.274 0.000 2.388 62 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 62 L C -0.078 176.727 176.870 -0.108 0.000 0.998 62 L CA -1.298 53.669 54.840 0.212 0.000 0.817 62 L CB 2.246 44.496 42.059 0.317 0.000 1.338 62 L HN 0.591 nan 8.230 nan 0.000 0.414 63 D N 0.903 121.005 120.400 -0.497 0.000 2.399 63 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 63 D C 1.051 177.251 176.300 -0.166 0.000 1.133 63 D CA 0.502 53.929 54.000 -0.954 0.000 0.890 63 D CB 1.709 41.987 40.800 -0.871 0.000 1.201 63 D HN 0.615 nan 8.370 nan 0.000 0.432 64 A N 3.043 125.902 122.820 0.064 0.000 1.958 64 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 64 A C 2.124 179.921 177.584 0.354 0.000 1.178 64 A CA 2.120 54.320 52.037 0.272 0.000 0.642 64 A CB -1.452 17.694 19.000 0.243 0.000 0.816 64 A HN 0.734 nan 8.150 nan 0.000 0.453 65 G N -1.856 107.110 108.800 0.277 0.000 2.440 65 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 65 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 65 G C 1.233 176.393 174.900 0.433 0.000 1.154 65 G CA 0.963 46.254 45.100 0.319 0.000 0.767 65 G HN 0.609 nan 8.290 nan 0.000 0.552 66 W N 0.441 121.811 121.300 0.116 0.000 2.678 66 W HA 0.198 4.858 4.660 -0.000 0.000 0.256 66 W C 2.349 178.992 176.519 0.205 0.000 1.280 66 W CA -0.431 56.984 57.345 0.116 0.000 1.345 66 W CB -0.861 28.523 29.460 -0.127 0.000 1.118 66 W HN 0.042 nan 8.180 nan 0.000 0.629 67 V N -0.097 120.064 119.914 0.411 0.000 2.358 67 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 67 V C 2.024 178.325 176.094 0.345 0.000 1.047 67 V CA 1.981 64.481 62.300 0.332 0.000 1.035 67 V CB -1.264 30.747 31.823 0.314 0.000 0.658 67 V HN 0.095 nan 8.190 nan 0.000 0.452 68 Y N 1.563 122.014 120.300 0.251 0.000 2.165 68 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 68 Y C 2.360 178.417 175.900 0.262 0.000 1.155 68 Y CA 2.064 60.281 58.100 0.195 0.000 1.164 68 Y CB -0.427 38.102 38.460 0.114 0.000 0.978 68 Y HN 0.332 nan 8.280 nan 0.000 0.513 69 D N 0.093 120.634 120.400 0.234 0.000 2.117 69 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 69 D C 2.306 178.644 176.300 0.062 0.000 0.987 69 D CA 1.479 55.544 54.000 0.107 0.000 0.829 69 D CB -0.615 40.328 40.800 0.238 0.000 0.961 69 D HN 0.489 nan 8.370 nan 0.000 0.460 70 A N 0.236 123.145 122.820 0.149 0.000 1.978 70 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 70 A C 2.138 179.767 177.584 0.074 0.000 1.170 70 A CA 1.356 53.454 52.037 0.101 0.000 0.636 70 A CB -0.920 18.168 19.000 0.146 0.000 0.810 70 A HN 0.416 nan 8.150 nan 0.000 0.448 71 Y N 0.587 120.858 120.300 -0.049 0.000 2.184 71 Y HA 0.125 4.675 4.550 -0.000 0.000 0.290 71 Y C 0.719 176.544 175.900 -0.126 0.000 1.129 71 Y CA 0.321 58.378 58.100 -0.071 0.000 1.144 71 Y CB -0.448 37.982 38.460 -0.050 0.000 0.995 71 Y HN 0.175 nan 8.280 nan 0.000 0.513 72 L N 1.652 122.757 121.223 -0.197 0.000 2.558 72 L HA -0.037 4.303 4.340 -0.000 0.000 0.301 72 L C 0.842 177.540 176.870 -0.286 0.000 1.267 72 L CA 0.232 54.889 54.840 -0.306 0.000 0.854 72 L CB -0.312 41.629 42.059 -0.196 0.000 1.103 72 L HN 0.356 nan 8.230 nan 0.000 0.522 73 A N 4.117 126.783 122.820 -0.257 0.000 2.386 73 A HA 0.391 4.711 4.320 -0.000 0.000 0.248 73 A C -1.217 176.291 177.584 -0.127 0.000 1.082 73 A CA -0.900 51.026 52.037 -0.185 0.000 0.789 73 A CB -0.121 18.788 19.000 -0.152 0.000 1.025 73 A HN 0.735 nan 8.150 nan 0.000 0.490 74 P HA 0.081 nan 4.420 nan 0.000 0.261 74 P C -0.072 177.165 177.300 -0.105 0.000 1.352 74 P CA 0.130 63.168 63.100 -0.103 0.000 0.891 74 P CB 0.024 31.677 31.700 -0.078 0.000 1.383 75 N N 1.428 120.060 118.700 -0.115 0.000 2.148 75 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 75 N C 0.174 175.623 175.510 -0.101 0.000 1.031 75 N CA 0.628 53.619 53.050 -0.098 0.000 0.848 75 N CB -0.870 37.563 38.487 -0.090 0.000 1.005 75 N HN 0.062 nan 8.380 nan 0.000 0.427 76 N N 0.148 118.760 118.700 -0.146 0.000 2.714 76 N HA -0.152 4.588 4.740 -0.000 0.000 0.253 76 N C -1.257 174.217 175.510 -0.060 0.000 1.024 76 N CA -0.123 52.833 53.050 -0.156 0.000 0.726 76 N CB -1.234 37.163 38.487 -0.149 0.000 0.908 76 N HN 0.256 nan 8.380 nan 0.000 0.542 77 L N 0.198 121.411 121.223 -0.016 0.000 2.421 77 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 77 L C 0.814 177.726 176.870 0.070 0.000 1.122 77 L CA -0.419 54.431 54.840 0.018 0.000 0.804 77 L CB 0.947 43.016 42.059 0.017 0.000 1.150 77 L HN 0.226 nan 8.230 nan 0.000 0.457 78 K N 1.214 121.647 120.400 0.055 0.000 2.375 78 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 78 K C -2.873 173.744 176.600 0.028 0.000 0.942 78 K CA -1.968 54.361 56.287 0.070 0.000 0.806 78 K CB 2.098 34.636 32.500 0.064 0.000 1.227 78 K HN 0.173 nan 8.250 nan 0.000 0.430 79 P HA -0.009 nan 4.420 nan 0.000 0.282 79 P C 0.480 177.736 177.300 -0.073 0.000 1.262 79 P CA -0.518 62.521 63.100 -0.102 0.000 0.773 79 P CB 1.380 32.874 31.700 -0.344 0.000 0.879 80 V N 1.929 121.831 119.914 -0.021 0.000 3.455 80 V HA 0.257 4.377 4.120 -0.000 0.000 0.250 80 V C 0.466 176.588 176.094 0.046 0.000 1.230 80 V CA 0.357 62.667 62.300 0.016 0.000 1.105 80 V CB 0.395 32.251 31.823 0.055 0.000 0.850 80 V HN 0.202 nan 8.190 nan 0.000 0.461 81 V N 0.926 120.899 119.914 0.098 0.000 2.733 81 V HA 0.896 5.016 4.120 -0.000 0.000 0.306 81 V C -0.191 176.043 176.094 0.233 0.000 1.084 81 V CA -0.123 62.295 62.300 0.197 0.000 0.905 81 V CB 1.372 33.376 31.823 0.302 0.000 1.010 81 V HN 0.590 nan 8.190 nan 0.000 0.424 82 A N 3.402 126.394 122.820 0.287 0.000 2.337 82 A HA 0.861 5.181 4.320 -0.000 0.000 0.331 82 A C -0.270 177.559 177.584 0.409 0.000 1.137 82 A CA -0.665 51.574 52.037 0.336 0.000 0.807 82 A CB 0.968 20.174 19.000 0.344 0.000 1.250 82 A HN 0.834 nan 8.150 nan 0.000 0.468 83 E N -0.076 120.312 120.200 0.313 0.000 2.318 83 E HA 0.518 4.868 4.350 -0.000 0.000 0.265 83 E C -1.108 175.328 176.600 -0.273 0.000 1.069 83 E CA -0.134 56.262 56.400 -0.005 0.000 0.893 83 E CB 1.121 30.759 29.700 -0.103 0.000 1.076 83 E HN 0.546 nan 8.360 nan 0.000 0.414 84 F N -0.564 119.014 119.950 -0.620 0.000 2.576 84 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 84 F C -1.466 173.806 175.800 -0.881 0.000 1.078 84 F CA -1.133 56.477 58.000 -0.650 0.000 0.921 84 F CB 0.590 39.432 39.000 -0.264 0.000 1.232 84 F HN 0.286 nan 8.300 nan 0.000 0.459 85 Y N 0.779 121.171 120.300 0.154 0.000 2.686 85 Y HA 0.816 5.366 4.550 -0.000 0.000 0.330 85 Y C 1.083 176.981 175.900 -0.004 0.000 1.082 85 Y CA -0.573 57.528 58.100 0.002 0.000 1.158 85 Y CB 1.189 39.587 38.460 -0.104 0.000 1.333 85 Y HN 1.072 nan 8.280 nan 0.000 0.519 86 G N 0.572 109.402 108.800 0.050 0.000 3.675 86 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.275 86 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.275 86 G C -0.151 174.448 174.900 -0.501 0.000 1.648 86 G CA 0.164 45.182 45.100 -0.137 0.000 1.093 86 G HN 1.474 nan 8.290 nan 0.000 0.617 87 S N -0.873 114.580 115.700 -0.411 0.000 2.615 87 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 87 S C 0.352 174.865 174.600 -0.145 0.000 1.161 87 S CA 0.295 58.216 58.200 -0.466 0.000 0.817 87 S CB 1.781 64.833 63.200 -0.248 0.000 1.131 87 S HN 0.769 nan 8.310 nan 0.000 0.467 88 K N 0.303 120.692 120.400 -0.020 0.000 2.288 88 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 88 K C 1.093 177.623 176.600 -0.117 0.000 1.048 88 K CA 1.333 57.635 56.287 0.026 0.000 0.956 88 K CB -0.168 32.408 32.500 0.127 0.000 0.746 88 K HN 0.590 nan 8.250 nan 0.000 0.461 89 E N 0.861 121.002 120.200 -0.098 0.000 2.158 89 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 89 E C 0.108 176.636 176.600 -0.120 0.000 0.982 89 E CA 0.920 57.264 56.400 -0.092 0.000 0.823 89 E CB 0.143 29.803 29.700 -0.065 0.000 0.766 89 E HN 0.135 nan 8.360 nan 0.000 0.468 90 D N 0.077 120.390 120.400 -0.146 0.000 2.621 90 D HA 0.115 4.755 4.640 -0.000 0.000 0.274 90 D C -2.716 173.475 176.300 -0.182 0.000 1.215 90 D CA -2.379 51.538 54.000 -0.137 0.000 0.810 90 D CB 0.550 41.300 40.800 -0.083 0.000 1.248 90 D HN -0.181 nan 8.370 nan 0.000 0.517 91 P HA 0.057 nan 4.420 nan 0.000 0.265 91 P C -0.786 176.401 177.300 -0.187 0.000 1.193 91 P CA 0.066 62.906 63.100 -0.434 0.000 0.765 91 P CB 0.767 31.845 31.700 -1.036 0.000 0.823 92 Q N 1.111 120.857 119.800 -0.091 0.000 2.333 92 Q HA 0.318 4.658 4.340 -0.000 0.000 0.268 92 Q C 0.261 176.236 176.000 -0.041 0.000 1.007 92 Q CA -0.572 55.143 55.803 -0.146 0.000 0.810 92 Q CB 1.330 29.803 28.738 -0.442 0.000 1.264 92 Q HN 0.426 nan 8.270 nan 0.000 0.452 93 T N -0.505 114.114 114.554 0.108 0.000 3.284 93 T HA 0.441 4.791 4.350 -0.000 0.000 0.249 93 T C -0.225 174.674 174.700 0.333 0.000 0.944 93 T CA -0.322 61.903 62.100 0.208 0.000 0.919 93 T CB -0.907 68.081 68.868 0.200 0.000 1.089 93 T HN 0.473 nan 8.240 nan 0.000 0.576 94 F N -1.187 118.885 119.950 0.204 0.000 2.773 94 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 94 F C -1.795 174.057 175.800 0.087 0.000 1.160 94 F CA -2.242 55.779 58.000 0.034 0.000 0.920 94 F CB 0.902 39.780 39.000 -0.203 0.000 1.323 94 F HN 0.118 nan 8.300 nan 0.000 0.457 95 Y N -1.330 118.907 120.300 -0.106 0.000 2.655 95 Y HA 0.766 5.316 4.550 -0.000 0.000 0.336 95 Y C -2.232 173.552 175.900 -0.194 0.000 1.154 95 Y CA -2.466 55.488 58.100 -0.244 0.000 1.055 95 Y CB 0.853 39.132 38.460 -0.301 0.000 1.295 95 Y HN 0.637 nan 8.280 nan 0.000 0.465 96 Y N 1.157 121.604 120.300 0.246 0.000 2.330 96 Y HA 0.714 5.264 4.550 -0.000 0.000 0.336 96 Y C 0.263 176.292 175.900 0.214 0.000 1.036 96 Y CA -0.854 57.298 58.100 0.086 0.000 1.125 96 Y CB 1.713 40.133 38.460 -0.065 0.000 1.194 96 Y HN 0.868 nan 8.280 nan 0.000 0.469 97 A N 3.579 126.574 122.820 0.293 0.000 2.320 97 A HA 0.679 4.999 4.320 -0.000 0.000 0.287 97 A C -0.359 177.423 177.584 0.330 0.000 1.181 97 A CA -0.476 51.736 52.037 0.293 0.000 0.831 97 A CB -0.162 18.960 19.000 0.203 0.000 1.102 97 A HN 0.718 nan 8.150 nan 0.000 0.513 98 V N -0.829 119.273 119.914 0.314 0.000 3.074 98 V HA 0.954 5.073 4.120 -0.000 0.000 0.314 98 V C -0.015 176.257 176.094 0.296 0.000 1.117 98 V CA -0.578 61.898 62.300 0.294 0.000 1.014 98 V CB 1.659 33.631 31.823 0.249 0.000 1.057 98 V HN 1.556 nan 8.190 nan 0.000 0.438 99 A N 2.109 125.085 122.820 0.260 0.000 2.293 99 A HA 0.785 5.104 4.320 -0.000 0.000 0.312 99 A C -0.538 177.099 177.584 0.089 0.000 1.309 99 A CA -0.561 51.601 52.037 0.209 0.000 0.839 99 A CB 0.732 19.919 19.000 0.312 0.000 1.155 99 A HN 1.243 nan 8.150 nan 0.000 0.501 100 V N 3.687 123.622 119.914 0.035 0.000 2.439 100 V HA 0.574 4.694 4.120 -0.000 0.000 0.282 100 V C 0.460 176.573 176.094 0.032 0.000 1.039 100 V CA -0.280 62.057 62.300 0.062 0.000 0.913 100 V CB 0.822 32.713 31.823 0.114 0.000 0.983 100 V HN 0.952 nan 8.190 nan 0.000 0.460 101 V N 1.975 121.918 119.914 0.048 0.000 3.158 101 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 101 V C -0.518 175.581 176.094 0.009 0.000 1.181 101 V CA -1.323 60.974 62.300 -0.005 0.000 1.054 101 V CB 2.074 33.795 31.823 -0.169 0.000 1.085 101 V HN 0.720 nan 8.190 nan 0.000 0.446 102 K N 1.119 121.459 120.400 -0.101 0.000 2.144 102 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 102 K C -0.237 176.234 176.600 -0.214 0.000 1.005 102 K CA -0.623 55.511 56.287 -0.255 0.000 0.932 102 K CB 1.274 33.602 32.500 -0.287 0.000 1.021 102 K HN 0.753 nan 8.250 nan 0.000 0.462 103 K N 2.286 122.549 120.400 -0.228 0.000 2.489 103 K HA -0.138 4.182 4.320 -0.000 0.000 0.278 103 K C -0.593 175.923 176.600 -0.140 0.000 1.000 103 K CA 0.615 56.809 56.287 -0.155 0.000 1.012 103 K CB 0.250 32.674 32.500 -0.127 0.000 0.903 103 K HN 0.617 nan 8.250 nan 0.000 0.485 104 D N 1.666 121.993 120.400 -0.122 0.000 3.041 104 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 104 D C 0.782 177.031 176.300 -0.085 0.000 1.157 104 D CA 1.464 55.408 54.000 -0.094 0.000 0.876 104 D CB -1.447 39.311 40.800 -0.070 0.000 1.107 104 D HN 0.676 nan 8.370 nan 0.000 0.422 105 S N -0.496 115.130 115.700 -0.123 0.000 2.507 105 S HA 0.153 4.623 4.470 -0.000 0.000 0.235 105 S C 1.660 176.289 174.600 0.049 0.000 0.988 105 S CA 1.052 59.230 58.200 -0.037 0.000 0.944 105 S CB 0.133 63.316 63.200 -0.027 0.000 0.762 105 S HN 1.223 nan 8.310 nan 0.000 0.526 106 G N 1.286 110.056 108.800 -0.050 0.000 2.326 106 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.286 106 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.286 106 G C -0.307 174.689 174.900 0.159 0.000 1.096 106 G CA 0.075 45.192 45.100 0.029 0.000 1.003 106 G HN 1.480 nan 8.290 nan 0.000 0.503 107 F N -2.590 117.359 119.950 -0.001 0.000 2.708 107 F HA 0.752 5.278 4.527 -0.000 0.000 0.309 107 F C -0.635 175.180 175.800 0.026 0.000 1.120 107 F CA -1.586 56.421 58.000 0.012 0.000 0.978 107 F CB 0.748 39.755 39.000 0.011 0.000 1.283 107 F HN 0.149 nan 8.300 nan 0.000 0.439 108 Q N 2.139 122.075 119.800 0.227 0.000 2.427 108 Q HA 0.383 4.723 4.340 -0.000 0.000 0.232 108 Q C 0.830 177.010 176.000 0.300 0.000 1.018 108 Q CA -0.964 54.928 55.803 0.148 0.000 0.965 108 Q CB 1.471 30.266 28.738 0.095 0.000 1.232 108 Q HN 1.056 nan 8.270 nan 0.000 0.510 109 M N 1.903 121.635 119.600 0.220 0.000 2.202 109 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 109 M C 0.933 177.381 176.300 0.246 0.000 1.063 109 M CA 1.712 57.168 55.300 0.260 0.000 1.097 109 M CB -0.183 32.532 32.600 0.191 0.000 1.382 109 M HN 0.599 nan 8.290 nan 0.000 0.413 110 N N -0.309 118.504 118.700 0.187 0.000 2.370 110 N HA -0.058 4.682 4.740 -0.000 0.000 0.198 110 N C -0.253 175.350 175.510 0.155 0.000 1.156 110 N CA 0.296 53.441 53.050 0.158 0.000 0.839 110 N CB -0.385 38.166 38.487 0.106 0.000 0.989 110 N HN 0.601 nan 8.380 nan 0.000 0.468 111 Q N 0.050 119.961 119.800 0.185 0.000 2.144 111 Q HA 0.328 4.668 4.340 -0.000 0.000 0.305 111 Q C 0.699 176.709 176.000 0.017 0.000 0.876 111 Q CA -0.120 55.748 55.803 0.109 0.000 1.130 111 Q CB 0.578 29.403 28.738 0.145 0.000 1.267 111 Q HN 0.186 nan 8.270 nan 0.000 0.433 112 L N 0.157 121.430 121.223 0.082 0.000 2.341 112 L HA 0.090 4.429 4.340 -0.000 0.000 0.214 112 L C 1.292 177.947 176.870 -0.358 0.000 1.115 112 L CA 0.314 55.166 54.840 0.020 0.000 0.820 112 L CB 0.028 42.371 42.059 0.473 0.000 0.944 112 L HN 0.286 nan 8.230 nan 0.000 0.452 113 R N 0.649 120.723 120.500 -0.711 0.000 2.537 113 R HA 0.049 4.389 4.340 -0.000 0.000 0.281 113 R C 1.061 177.036 176.300 -0.541 0.000 0.988 113 R CA 1.081 56.491 56.100 -1.150 0.000 1.077 113 R CB 0.136 30.011 30.300 -0.708 0.000 0.932 113 R HN 0.328 nan 8.270 nan 0.000 0.409 114 G N 2.966 111.502 108.800 -0.440 0.000 2.199 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 114 G C -0.185 174.639 174.900 -0.127 0.000 0.982 114 G CA 0.233 45.211 45.100 -0.203 0.000 0.632 114 G HN 0.533 nan 8.290 nan 0.000 0.529 115 K N 0.504 120.826 120.400 -0.130 0.000 2.098 115 K HA 0.563 4.882 4.320 -0.000 0.000 0.244 115 K C 0.407 176.983 176.600 -0.041 0.000 1.014 115 K CA -0.329 55.860 56.287 -0.163 0.000 0.917 115 K CB 0.673 32.939 32.500 -0.390 0.000 1.072 115 K HN 0.287 nan 8.250 nan 0.000 0.477 116 K N 0.978 121.300 120.400 -0.130 0.000 2.185 116 K HA 0.239 4.559 4.320 -0.000 0.000 0.269 116 K C -0.268 176.149 176.600 -0.304 0.000 0.987 116 K CA -0.405 55.798 56.287 -0.140 0.000 0.865 116 K CB 1.400 33.852 32.500 -0.079 0.000 1.090 116 K HN 0.687 nan 8.250 nan 0.000 0.450 117 S N 0.693 116.120 115.700 -0.456 0.000 2.578 117 S HA 0.529 4.999 4.470 -0.000 0.000 0.301 117 S C -0.399 173.948 174.600 -0.421 0.000 1.091 117 S CA -0.861 56.967 58.200 -0.620 0.000 1.032 117 S CB 1.042 63.592 63.200 -1.085 0.000 1.064 117 S HN 0.588 nan 8.310 nan 0.000 0.508 118 c N 3.581 121.878 118.600 -0.506 0.000 2.322 118 c HA 0.621 5.191 4.570 -0.000 0.000 0.324 118 c C -0.190 173.720 174.090 -0.300 0.000 1.249 118 c CA -0.664 55.485 56.329 -0.301 0.000 1.453 118 c CB -0.625 41.711 42.510 -0.290 0.000 2.145 118 c HN 0.881 nan 8.230 nan 0.000 0.466 119 H N 1.215 120.379 119.070 0.156 0.000 2.529 119 H HA 0.272 4.828 4.556 -0.000 0.000 0.348 119 H C 1.081 176.469 175.328 0.099 0.000 1.152 119 H CA -0.005 56.189 56.048 0.243 0.000 1.202 119 H CB 1.860 31.853 29.762 0.386 0.000 1.562 119 H HN 0.712 nan 8.280 nan 0.000 0.515 120 T N 0.105 114.733 114.554 0.123 0.000 2.746 120 T HA 0.087 4.437 4.350 -0.000 0.000 0.267 120 T C 0.995 175.565 174.700 -0.218 0.000 1.039 120 T CA 0.769 62.768 62.100 -0.169 0.000 1.142 120 T CB 0.076 68.699 68.868 -0.408 0.000 0.866 120 T HN 0.788 nan 8.240 nan 0.000 0.444 121 G N 0.469 109.246 108.800 -0.038 0.000 2.429 121 G HA2 0.427 4.387 3.960 -0.000 0.000 0.300 121 G HA3 0.427 4.387 3.960 -0.000 0.000 0.300 121 G C -1.568 173.368 174.900 0.060 0.000 1.598 121 G CA -0.821 44.314 45.100 0.058 0.000 0.863 121 G HN 0.479 nan 8.290 nan 0.000 0.614 122 L N 1.782 122.991 121.223 -0.023 0.000 2.559 122 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 122 L C 1.564 178.378 176.870 -0.093 0.000 1.205 122 L CA 2.400 56.965 54.840 -0.458 0.000 0.907 122 L CB 0.573 42.352 42.059 -0.466 0.000 1.153 122 L HN 2.333 nan 8.230 nan 0.000 0.490 123 G N 3.356 111.983 108.800 -0.287 0.000 2.179 123 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 123 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 123 G C 0.616 175.632 174.900 0.193 0.000 0.977 123 G CA 0.451 45.677 45.100 0.209 0.000 0.641 123 G HN 0.705 nan 8.290 nan 0.000 0.533 124 R N 0.507 120.997 120.500 -0.017 0.000 2.500 124 R HA 0.590 4.930 4.340 -0.000 0.000 0.275 124 R C 1.644 177.966 176.300 0.037 0.000 1.051 124 R CA 0.040 55.959 56.100 -0.301 0.000 1.088 124 R CB 0.804 30.748 30.300 -0.592 0.000 1.063 124 R HN 0.154 nan 8.270 nan 0.000 0.511 125 S N 1.635 117.375 115.700 0.066 0.000 2.414 125 S HA -0.290 4.180 4.470 -0.000 0.000 0.225 125 S C 1.910 176.608 174.600 0.163 0.000 1.041 125 S CA 1.928 60.233 58.200 0.177 0.000 1.114 125 S CB -0.315 62.943 63.200 0.098 0.000 1.064 125 S HN 0.798 nan 8.310 nan 0.000 0.420 126 A N 0.993 123.936 122.820 0.205 0.000 1.929 126 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 126 A C 2.286 180.014 177.584 0.240 0.000 1.176 126 A CA 1.536 53.722 52.037 0.248 0.000 0.628 126 A CB -1.194 18.054 19.000 0.414 0.000 0.816 126 A HN 0.549 nan 8.150 nan 0.000 0.444 127 G N -2.805 106.116 108.800 0.202 0.000 2.572 127 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 127 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 127 G C 1.202 176.375 174.900 0.455 0.000 1.133 127 G CA 0.934 46.214 45.100 0.300 0.000 0.791 127 G HN 0.638 nan 8.290 nan 0.000 0.538 128 W N -0.387 120.951 121.300 0.063 0.000 5.029 128 W HA 0.051 4.711 4.660 -0.000 0.000 0.184 128 W C 1.436 177.933 176.519 -0.037 0.000 1.092 128 W CA 0.204 57.554 57.345 0.008 0.000 2.098 128 W CB -0.324 29.131 29.460 -0.007 0.000 0.777 128 W HN 0.036 nan 8.180 nan 0.000 1.010 129 N N 1.873 120.661 118.700 0.146 0.000 2.018 129 N HA -0.211 4.529 4.740 -0.000 0.000 0.196 129 N C 1.569 177.017 175.510 -0.102 0.000 1.043 129 N CA 2.460 55.512 53.050 0.003 0.000 0.856 129 N CB -0.898 37.661 38.487 0.120 0.000 1.042 129 N HN 0.094 nan 8.380 nan 0.000 0.423 130 I N 1.769 122.331 120.570 -0.013 0.000 2.099 130 I HA -0.164 4.006 4.170 -0.000 0.000 0.239 130 I C -0.524 175.508 176.117 -0.141 0.000 1.066 130 I CA 1.423 62.705 61.300 -0.031 0.000 1.324 130 I CB -2.527 35.497 38.000 0.040 0.000 1.037 130 I HN 0.128 nan 8.210 nan 0.000 0.401 131 P HA -0.137 nan 4.420 nan 0.000 0.214 131 P C 1.992 179.038 177.300 -0.423 0.000 1.162 131 P CA 1.557 64.388 63.100 -0.450 0.000 0.879 131 P CB -0.061 30.987 31.700 -1.087 0.000 0.786 132 I N 0.082 120.326 120.570 -0.544 0.000 2.315 132 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 132 I C 2.718 178.628 176.117 -0.346 0.000 1.117 132 I CA 1.673 62.635 61.300 -0.563 0.000 1.404 132 I CB -2.267 35.125 38.000 -1.014 0.000 1.071 132 I HN 0.025 nan 8.210 nan 0.000 0.419 133 G N 1.216 109.835 108.800 -0.302 0.000 2.440 133 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 133 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 133 G C 1.804 176.626 174.900 -0.129 0.000 1.154 133 G CA 0.409 45.381 45.100 -0.213 0.000 0.767 133 G HN 0.349 nan 8.290 nan 0.000 0.552 134 L N -0.302 120.847 121.223 -0.124 0.000 2.291 134 L HA 0.171 4.511 4.340 -0.000 0.000 0.214 134 L C 2.230 179.048 176.870 -0.087 0.000 1.120 134 L CA 0.312 55.108 54.840 -0.075 0.000 0.799 134 L CB -0.042 41.991 42.059 -0.044 0.000 0.925 134 L HN 0.191 nan 8.230 nan 0.000 0.446 135 L N -3.002 118.126 121.223 -0.159 0.000 2.616 135 L HA -0.001 4.339 4.340 -0.000 0.000 0.229 135 L C 2.046 178.743 176.870 -0.289 0.000 1.110 135 L CA -0.214 54.468 54.840 -0.263 0.000 0.884 135 L CB -0.371 41.427 42.059 -0.435 0.000 1.115 135 L HN 0.049 nan 8.230 nan 0.000 0.481 136 Y N 1.268 121.384 120.300 -0.306 0.000 2.096 136 Y HA -0.419 4.131 4.550 -0.000 0.000 0.276 136 Y C 2.356 178.121 175.900 -0.225 0.000 1.209 136 Y CA 1.827 59.768 58.100 -0.265 0.000 1.137 136 Y CB -0.435 37.908 38.460 -0.196 0.000 0.956 136 Y HN 0.229 nan 8.280 nan 0.000 0.506 137 c N -0.213 118.242 118.600 -0.241 0.000 2.618 137 c HA 0.044 4.614 4.570 -0.000 0.000 0.264 137 c C 1.923 175.867 174.090 -0.244 0.000 1.334 137 c CA 0.333 56.494 56.329 -0.280 0.000 1.731 137 c CB -0.925 41.507 42.510 -0.130 0.000 1.852 137 c HN 0.482 nan 8.230 nan 0.000 0.566 138 D N 0.949 121.186 120.400 -0.271 0.000 2.289 138 D HA 0.085 4.725 4.640 -0.000 0.000 0.207 138 D C 0.812 176.937 176.300 -0.292 0.000 0.966 138 D CA 0.396 54.260 54.000 -0.227 0.000 0.868 138 D CB -0.069 40.584 40.800 -0.245 0.000 0.943 138 D HN 0.424 nan 8.370 nan 0.000 0.514 139 L N 2.362 123.307 121.223 -0.464 0.000 2.483 139 L HA 0.166 4.506 4.340 -0.000 0.000 0.276 139 L C -1.881 174.865 176.870 -0.207 0.000 1.213 139 L CA -1.382 53.219 54.840 -0.398 0.000 0.843 139 L CB -0.078 41.710 42.059 -0.451 0.000 1.107 139 L HN -0.084 nan 8.230 nan 0.000 0.487 140 P HA 0.144 nan 4.420 nan 0.000 0.280 140 P C -0.935 176.316 177.300 -0.081 0.000 1.244 140 P CA -0.428 62.640 63.100 -0.054 0.000 0.784 140 P CB 0.850 32.552 31.700 0.004 0.000 0.913 141 E N 3.633 123.787 120.200 -0.076 0.000 2.373 141 E HA 0.234 4.584 4.350 -0.000 0.000 0.263 141 E C -1.474 175.106 176.600 -0.033 0.000 1.073 141 E CA -1.457 54.901 56.400 -0.070 0.000 0.894 141 E CB -0.121 29.541 29.700 -0.064 0.000 1.008 141 E HN 0.489 nan 8.360 nan 0.000 0.420 142 P HA 0.111 nan 4.420 nan 0.000 0.274 142 P C -0.521 176.751 177.300 -0.048 0.000 1.237 142 P CA -0.215 62.868 63.100 -0.028 0.000 0.793 142 P CB 0.769 32.470 31.700 0.001 0.000 0.977 143 R N 0.649 121.107 120.500 -0.071 0.000 2.586 143 R HA 0.252 4.592 4.340 -0.000 0.000 0.306 143 R C 0.481 176.789 176.300 0.013 0.000 1.079 143 R CA -0.102 55.939 56.100 -0.099 0.000 1.083 143 R CB 0.123 30.256 30.300 -0.278 0.000 1.306 143 R HN 0.434 nan 8.270 nan 0.000 0.567 144 K N 1.462 121.879 120.400 0.027 0.000 2.550 144 K HA 0.288 4.608 4.320 -0.000 0.000 0.252 144 K C -2.624 174.015 176.600 0.064 0.000 0.943 144 K CA -1.634 54.687 56.287 0.058 0.000 0.806 144 K CB 1.916 34.456 32.500 0.067 0.000 1.289 144 K HN -0.156 nan 8.250 nan 0.000 0.435 145 P HA -0.003 nan 4.420 nan 0.000 0.272 145 P C 0.588 177.894 177.300 0.011 0.000 1.230 145 P CA -0.557 62.580 63.100 0.063 0.000 0.788 145 P CB 0.757 32.519 31.700 0.105 0.000 0.949 146 L N 2.028 123.271 121.223 0.032 0.000 2.012 146 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 146 L C 2.182 179.047 176.870 -0.009 0.000 1.073 146 L CA 2.082 56.964 54.840 0.069 0.000 0.748 146 L CB -1.254 40.902 42.059 0.162 0.000 0.891 146 L HN 0.341 nan 8.230 nan 0.000 0.431 147 E N -0.377 119.700 120.200 -0.204 0.000 2.097 147 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 147 E C 2.198 178.568 176.600 -0.384 0.000 1.000 147 E CA 1.320 57.450 56.400 -0.450 0.000 0.804 147 E CB -0.304 28.559 29.700 -1.395 0.000 0.740 147 E HN 0.235 nan 8.360 nan 0.000 0.454 148 K N 0.403 120.582 120.400 -0.368 0.000 2.057 148 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 148 K C 1.948 178.564 176.600 0.027 0.000 1.049 148 K CA 1.351 57.626 56.287 -0.021 0.000 0.931 148 K CB -0.289 32.281 32.500 0.117 0.000 0.714 148 K HN 0.167 nan 8.250 nan 0.000 0.440 149 A N 0.375 123.191 122.820 -0.006 0.000 1.930 149 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 149 A C 2.356 179.938 177.584 -0.005 0.000 1.175 149 A CA 1.403 53.431 52.037 -0.015 0.000 0.627 149 A CB -0.403 18.558 19.000 -0.066 0.000 0.815 149 A HN 0.111 nan 8.150 nan 0.000 0.443 150 V N -0.140 119.786 119.914 0.022 0.000 2.427 150 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 150 V C 2.987 179.203 176.094 0.204 0.000 1.051 150 V CA 1.645 63.992 62.300 0.077 0.000 1.048 150 V CB -1.162 30.783 31.823 0.204 0.000 0.666 150 V HN 0.582 nan 8.190 nan 0.000 0.456 151 A N 0.537 123.470 122.820 0.189 0.000 1.972 151 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 151 A C 2.021 179.719 177.584 0.191 0.000 1.169 151 A CA 1.916 54.090 52.037 0.228 0.000 0.635 151 A CB -0.497 18.632 19.000 0.215 0.000 0.810 151 A HN 0.617 nan 8.150 nan 0.000 0.446 152 N N -1.746 117.036 118.700 0.137 0.000 2.415 152 N HA 0.002 4.742 4.740 -0.000 0.000 0.176 152 N C 1.315 176.877 175.510 0.088 0.000 1.042 152 N CA 0.697 53.808 53.050 0.102 0.000 0.902 152 N CB -0.263 38.269 38.487 0.076 0.000 0.986 152 N HN 0.519 nan 8.380 nan 0.000 0.447 153 F N 1.364 121.237 119.950 -0.128 0.000 2.074 153 F HA 0.088 4.615 4.527 -0.000 0.000 0.293 153 F C 0.487 176.152 175.800 -0.226 0.000 1.116 153 F CA 0.664 58.497 58.000 -0.278 0.000 1.212 153 F CB -0.244 38.424 39.000 -0.553 0.000 0.998 153 F HN -0.269 nan 8.300 nan 0.000 0.471 154 F N 0.241 120.258 119.950 0.112 0.000 2.378 154 F HA 0.215 4.742 4.527 -0.000 0.000 0.319 154 F C 1.540 177.341 175.800 0.002 0.000 1.155 154 F CA -0.521 57.479 58.000 0.001 0.000 1.157 154 F CB 0.320 39.418 39.000 0.164 0.000 1.252 154 F HN -0.088 nan 8.300 nan 0.000 0.550 155 S N -0.392 115.418 115.700 0.184 0.000 2.552 155 S HA 0.595 5.065 4.470 -0.000 0.000 0.246 155 S C 0.170 174.841 174.600 0.120 0.000 1.019 155 S CA 0.046 58.307 58.200 0.101 0.000 1.045 155 S CB -0.834 62.384 63.200 0.030 0.000 0.784 155 S HN 1.308 nan 8.310 nan 0.000 0.453 156 G N 0.297 109.210 108.800 0.188 0.000 2.379 156 G HA2 0.377 4.337 3.960 -0.000 0.000 0.609 156 G HA3 0.377 4.337 3.960 -0.000 0.000 0.609 156 G C -0.787 174.205 174.900 0.153 0.000 1.484 156 G CA -0.362 44.837 45.100 0.164 0.000 0.921 156 G HN 1.304 nan 8.290 nan 0.000 0.658 157 S N -1.620 114.188 115.700 0.179 0.000 2.661 157 S HA 0.753 5.223 4.470 -0.000 0.000 0.268 157 S C -0.938 173.788 174.600 0.211 0.000 1.162 157 S CA -0.339 57.958 58.200 0.160 0.000 0.817 157 S CB 1.669 65.009 63.200 0.234 0.000 1.141 157 S HN 2.323 nan 8.310 nan 0.000 0.477 158 c N 1.607 120.347 118.600 0.234 0.000 2.321 158 c HA 0.851 5.421 4.570 -0.000 0.000 0.323 158 c C 0.064 174.368 174.090 0.357 0.000 1.191 158 c CA 0.254 56.739 56.329 0.261 0.000 1.455 158 c CB -0.668 41.979 42.510 0.229 0.000 2.083 158 c HN 1.180 nan 8.230 nan 0.000 0.442 159 A N 8.007 131.009 122.820 0.304 0.000 2.664 159 A HA 0.658 4.978 4.320 -0.000 0.000 0.338 159 A C -2.762 174.927 177.584 0.175 0.000 1.280 159 A CA -1.186 50.989 52.037 0.230 0.000 0.809 159 A CB 0.150 19.203 19.000 0.087 0.000 1.114 159 A HN 0.717 nan 8.150 nan 0.000 0.479 160 P HA 0.222 nan 4.420 nan 0.000 0.264 160 P C 0.436 177.896 177.300 0.267 0.000 1.183 160 P CA 0.380 63.662 63.100 0.304 0.000 0.763 160 P CB 0.252 32.232 31.700 0.468 0.000 0.807 161 c N 0.868 119.610 118.600 0.238 0.000 5.102 161 c HA -0.109 4.461 4.570 -0.000 0.000 0.236 161 c C 1.231 175.381 174.090 0.099 0.000 1.316 161 c CA 0.319 56.759 56.329 0.185 0.000 1.394 161 c CB -2.529 40.146 42.510 0.276 0.000 1.902 161 c HN 0.783 nan 8.230 nan 0.000 0.644 162 A N 0.492 123.360 122.820 0.080 0.000 2.296 162 A HA 0.507 4.827 4.320 -0.000 0.000 0.264 162 A C 0.196 177.861 177.584 0.136 0.000 1.097 162 A CA 0.502 52.585 52.037 0.077 0.000 0.811 162 A CB 0.184 19.222 19.000 0.063 0.000 1.072 162 A HN 0.475 nan 8.150 nan 0.000 0.495 163 D N 0.772 121.299 120.400 0.211 0.000 2.411 163 D HA 0.276 4.916 4.640 -0.000 0.000 0.225 163 D C 1.263 177.616 176.300 0.089 0.000 1.156 163 D CA 0.468 54.538 54.000 0.116 0.000 0.874 163 D CB 0.860 41.689 40.800 0.048 0.000 1.034 163 D HN 0.536 nan 8.370 nan 0.000 0.502 164 G N 2.852 111.694 108.800 0.069 0.000 2.625 164 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 164 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 164 G C 1.302 176.199 174.900 -0.004 0.000 1.132 164 G CA 0.651 45.788 45.100 0.063 0.000 0.782 164 G HN 0.468 nan 8.290 nan 0.000 0.538 165 T N 0.589 115.102 114.554 -0.069 0.000 2.852 165 T HA -0.010 4.340 4.350 -0.000 0.000 0.256 165 T C 1.830 176.403 174.700 -0.212 0.000 1.038 165 T CA 1.218 63.255 62.100 -0.106 0.000 1.141 165 T CB -0.144 68.663 68.868 -0.101 0.000 0.869 165 T HN 0.150 nan 8.240 nan 0.000 0.439 166 D N 0.411 120.550 120.400 -0.434 0.000 2.234 166 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 166 D C -0.283 175.395 176.300 -1.037 0.000 0.962 166 D CA 0.735 54.214 54.000 -0.868 0.000 0.855 166 D CB 0.029 39.977 40.800 -1.420 0.000 0.951 166 D HN 0.389 nan 8.370 nan 0.000 0.500 167 F N -0.386 119.599 119.950 0.058 0.000 2.794 167 F HA 0.283 4.810 4.527 -0.000 0.000 0.353 167 F C -1.767 174.083 175.800 0.083 0.000 1.371 167 F CA -2.181 55.866 58.000 0.077 0.000 1.173 167 F CB 1.203 40.258 39.000 0.091 0.000 1.693 167 F HN -0.213 nan 8.300 nan 0.000 0.606 168 P HA -0.249 nan 4.420 nan 0.000 0.217 168 P C 0.968 178.363 177.300 0.159 0.000 1.151 168 P CA 1.749 64.924 63.100 0.125 0.000 0.849 168 P CB 0.417 32.166 31.700 0.081 0.000 0.787 169 Q N -0.408 119.506 119.800 0.189 0.000 2.226 169 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 169 Q C 2.335 178.470 176.000 0.224 0.000 0.975 169 Q CA 0.948 56.867 55.803 0.193 0.000 0.866 169 Q CB -0.723 28.137 28.738 0.202 0.000 0.915 169 Q HN 0.303 nan 8.270 nan 0.000 0.440 170 L N -0.910 120.466 121.223 0.255 0.000 2.478 170 L HA -0.054 4.286 4.340 -0.000 0.000 0.223 170 L C 0.756 177.761 176.870 0.226 0.000 1.140 170 L CA 0.176 55.173 54.840 0.262 0.000 0.842 170 L CB 0.169 42.383 42.059 0.258 0.000 0.953 170 L HN 0.349 nan 8.230 nan 0.000 0.452 171 c N -1.669 117.047 118.600 0.193 0.000 3.115 171 c HA 0.102 4.672 4.570 -0.000 0.000 0.277 171 c C 2.119 176.299 174.090 0.149 0.000 1.460 171 c CA -0.661 55.769 56.329 0.169 0.000 1.789 171 c CB -0.359 42.236 42.510 0.141 0.000 2.674 171 c HN 0.480 nan 8.230 nan 0.000 0.582 172 Q N 0.786 120.676 119.800 0.151 0.000 2.119 172 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 172 Q C 1.629 177.706 176.000 0.128 0.000 0.972 172 Q CA 1.450 57.328 55.803 0.125 0.000 0.847 172 Q CB 0.087 28.897 28.738 0.120 0.000 0.903 172 Q HN 0.519 nan 8.270 nan 0.000 0.433 173 L N -0.433 120.881 121.223 0.152 0.000 2.418 173 L HA 0.027 4.367 4.340 -0.000 0.000 0.218 173 L C 0.789 177.819 176.870 0.267 0.000 1.125 173 L CA 0.489 55.438 54.840 0.182 0.000 0.835 173 L CB 0.478 42.620 42.059 0.139 0.000 0.953 173 L HN 0.463 nan 8.230 nan 0.000 0.454 174 c N -3.452 115.283 118.600 0.225 0.000 3.452 174 c HA 0.505 5.075 4.570 -0.000 0.000 0.251 174 c C -2.621 171.548 174.090 0.132 0.000 1.160 174 c CA -2.456 53.989 56.329 0.193 0.000 1.328 174 c CB -0.334 42.343 42.510 0.279 0.000 1.819 174 c HN 0.021 nan 8.230 nan 0.000 0.543 175 P HA 0.256 nan 4.420 nan 0.000 0.259 175 P C 1.327 178.667 177.300 0.067 0.000 1.163 175 P CA 2.938 66.083 63.100 0.075 0.000 0.760 175 P CB 0.227 31.958 31.700 0.052 0.000 0.762 176 G N 2.530 111.372 108.800 0.070 0.000 2.284 176 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.230 176 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.230 176 G C 0.550 175.499 174.900 0.081 0.000 1.021 176 G CA -0.179 44.956 45.100 0.059 0.000 0.619 176 G HN 0.678 nan 8.290 nan 0.000 0.510 177 c N 1.136 119.804 118.600 0.113 0.000 4.350 177 c HA 0.010 4.580 4.570 -0.000 0.000 0.302 177 c C 1.831 176.008 174.090 0.145 0.000 1.390 177 c CA 0.348 56.766 56.329 0.148 0.000 2.016 177 c CB -2.049 40.546 42.510 0.142 0.000 1.271 177 c HN 2.136 nan 8.230 nan 0.000 0.760 178 G N -0.145 108.727 108.800 0.120 0.000 2.224 178 G HA2 0.183 4.143 3.960 -0.000 0.000 0.239 178 G HA3 0.183 4.143 3.960 -0.000 0.000 0.239 178 G C 0.566 175.538 174.900 0.120 0.000 1.240 178 G CA 0.577 45.724 45.100 0.079 0.000 0.896 178 G HN 1.132 nan 8.290 nan 0.000 0.496 179 c N 3.691 122.316 118.600 0.043 0.000 2.339 179 c HA 0.706 5.276 4.570 -0.000 0.000 0.361 179 c C 0.909 174.780 174.090 -0.364 0.000 1.378 179 c CA 0.042 56.415 56.329 0.073 0.000 1.763 179 c CB -2.711 39.882 42.510 0.138 0.000 2.632 179 c HN 1.034 nan 8.230 nan 0.000 0.576 180 S N -1.230 113.976 115.700 -0.823 0.000 2.655 180 S HA 0.272 4.742 4.470 -0.000 0.000 0.266 180 S C 0.573 174.685 174.600 -0.812 0.000 1.149 180 S CA 0.405 57.963 58.200 -1.069 0.000 0.818 180 S CB 0.516 63.474 63.200 -0.403 0.000 1.130 180 S HN 0.493 nan 8.310 nan 0.000 0.476 181 T N -0.222 114.126 114.554 -0.343 0.000 3.155 181 T HA 0.113 4.462 4.350 -0.000 0.000 0.264 181 T C 1.619 176.409 174.700 0.151 0.000 1.160 181 T CA 0.846 63.011 62.100 0.109 0.000 1.075 181 T CB -0.862 68.223 68.868 0.362 0.000 0.921 181 T HN 0.517 nan 8.240 nan 0.000 0.533 182 L N 0.602 121.819 121.223 -0.010 0.000 2.275 182 L HA 0.108 4.448 4.340 -0.000 0.000 0.215 182 L C 1.313 178.206 176.870 0.038 0.000 1.119 182 L CA 0.396 55.240 54.840 0.006 0.000 0.790 182 L CB -0.507 41.506 42.059 -0.076 0.000 0.919 182 L HN 0.305 nan 8.230 nan 0.000 0.443 183 N N 0.856 119.584 118.700 0.046 0.000 2.420 183 N HA 0.004 4.744 4.740 -0.000 0.000 0.249 183 N C 0.958 176.555 175.510 0.145 0.000 1.033 183 N CA -0.219 52.883 53.050 0.086 0.000 0.944 183 N CB 1.227 39.803 38.487 0.148 0.000 1.113 183 N HN 0.218 nan 8.380 nan 0.000 0.502 184 Q N 2.805 122.625 119.800 0.032 0.000 2.368 184 Q HA -0.146 4.194 4.340 -0.000 0.000 0.210 184 Q C -0.168 175.970 176.000 0.229 0.000 0.982 184 Q CA 1.428 57.259 55.803 0.047 0.000 0.884 184 Q CB -0.190 28.471 28.738 -0.129 0.000 0.933 184 Q HN 0.558 nan 8.270 nan 0.000 0.460 185 Y N -0.423 119.979 120.300 0.170 0.000 2.524 185 Y HA 0.294 4.844 4.550 -0.000 0.000 0.266 185 Y C -0.203 175.820 175.900 0.205 0.000 1.180 185 Y CA -2.143 56.049 58.100 0.154 0.000 1.244 185 Y CB -0.258 38.271 38.460 0.115 0.000 1.125 185 Y HN 0.132 nan 8.280 nan 0.000 0.524 186 F N 0.886 120.981 119.950 0.241 0.000 2.418 186 F HA 0.514 5.041 4.527 -0.000 0.000 0.341 186 F C 1.096 176.982 175.800 0.143 0.000 1.120 186 F CA 0.829 58.940 58.000 0.186 0.000 1.232 186 F CB 0.420 39.526 39.000 0.177 0.000 1.175 186 F HN 0.314 nan 8.300 nan 0.000 0.569 187 G N 4.459 112.793 108.800 -0.776 0.000 2.698 187 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.233 187 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.233 187 G C -0.017 174.716 174.900 -0.278 0.000 1.352 187 G CA 0.188 44.901 45.100 -0.645 0.000 0.879 187 G HN 0.772 nan 8.290 nan 0.000 0.567 188 Y N 0.279 120.510 120.300 -0.115 0.000 2.070 188 Y HA -0.039 4.511 4.550 -0.000 0.000 0.279 188 Y C 3.502 179.404 175.900 0.003 0.000 1.134 188 Y CA 2.402 60.460 58.100 -0.070 0.000 1.113 188 Y CB -0.941 37.438 38.460 -0.135 0.000 0.981 188 Y HN 0.429 nan 8.280 nan 0.000 0.487 189 S N -0.294 115.528 115.700 0.203 0.000 2.419 189 S HA -0.137 4.332 4.470 -0.000 0.000 0.233 189 S C 2.274 177.007 174.600 0.221 0.000 1.016 189 S CA 1.010 59.320 58.200 0.184 0.000 0.974 189 S CB -0.879 62.401 63.200 0.133 0.000 0.786 189 S HN 0.665 nan 8.310 nan 0.000 0.492 190 G N 1.192 110.112 108.800 0.200 0.000 2.394 190 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 190 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 190 G C 1.549 176.538 174.900 0.149 0.000 1.176 190 G CA 0.699 45.951 45.100 0.253 0.000 0.786 190 G HN 0.552 nan 8.290 nan 0.000 0.533 191 A N 0.187 123.055 122.820 0.079 0.000 1.972 191 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 191 A C 2.127 179.680 177.584 -0.052 0.000 1.169 191 A CA 1.475 53.502 52.037 -0.015 0.000 0.635 191 A CB -0.485 18.525 19.000 0.016 0.000 0.810 191 A HN 0.382 nan 8.150 nan 0.000 0.446 192 F N 0.506 120.409 119.950 -0.078 0.000 2.163 192 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 192 F C 2.112 177.848 175.800 -0.107 0.000 1.094 192 F CA 1.908 59.846 58.000 -0.104 0.000 1.290 192 F CB -0.158 38.781 39.000 -0.101 0.000 1.017 192 F HN 0.189 nan 8.300 nan 0.000 0.483 193 K N -0.368 119.957 120.400 -0.126 0.000 2.097 193 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 193 K C 2.455 178.832 176.600 -0.371 0.000 1.049 193 K CA 1.448 57.654 56.287 -0.136 0.000 0.933 193 K CB -0.782 31.834 32.500 0.194 0.000 0.717 193 K HN 0.474 nan 8.250 nan 0.000 0.442 194 c N 0.930 119.073 118.600 -0.761 0.000 2.411 194 c HA -0.103 4.467 4.570 -0.000 0.000 0.279 194 c C 2.445 176.190 174.090 -0.576 0.000 1.288 194 c CA 0.812 56.401 56.329 -1.234 0.000 1.764 194 c CB -0.877 40.942 42.510 -1.151 0.000 1.974 194 c HN 0.620 nan 8.230 nan 0.000 0.498 195 L N 1.325 122.269 121.223 -0.466 0.000 2.084 195 L HA 0.082 4.422 4.340 -0.000 0.000 0.202 195 L C 2.599 179.295 176.870 -0.291 0.000 1.074 195 L CA 2.259 56.895 54.840 -0.341 0.000 0.757 195 L CB -1.090 40.778 42.059 -0.319 0.000 0.918 195 L HN 0.335 nan 8.230 nan 0.000 0.444 196 K N -0.537 119.609 120.400 -0.422 0.000 2.074 196 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 196 K C 1.493 178.019 176.600 -0.123 0.000 1.048 196 K CA 1.971 58.104 56.287 -0.256 0.000 0.926 196 K CB -0.185 32.100 32.500 -0.358 0.000 0.713 196 K HN 0.396 nan 8.250 nan 0.000 0.444 197 D N -1.008 119.327 120.400 -0.108 0.000 2.310 197 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 197 D C 1.103 177.386 176.300 -0.028 0.000 0.965 197 D CA 1.314 55.304 54.000 -0.017 0.000 0.879 197 D CB 0.275 41.129 40.800 0.090 0.000 0.921 197 D HN 0.573 nan 8.370 nan 0.000 0.510 198 G N -0.092 108.663 108.800 -0.076 0.000 2.144 198 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 198 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 198 G C 1.156 176.026 174.900 -0.050 0.000 0.988 198 G CA 0.580 45.643 45.100 -0.061 0.000 0.659 198 G HN 0.501 nan 8.290 nan 0.000 0.522 199 A N -0.322 122.460 122.820 -0.063 0.000 1.898 199 A HA 0.603 4.923 4.320 -0.000 0.000 0.214 199 A C 1.708 179.245 177.584 -0.077 0.000 1.183 199 A CA 2.211 54.227 52.037 -0.036 0.000 0.622 199 A CB -0.174 18.827 19.000 0.003 0.000 0.824 199 A HN 1.856 nan 8.150 nan 0.000 0.444 200 G N -1.982 106.730 108.800 -0.146 0.000 2.568 200 G HA2 0.466 4.426 3.960 -0.000 0.000 0.313 200 G HA3 0.466 4.426 3.960 -0.000 0.000 0.313 200 G C -0.531 174.286 174.900 -0.139 0.000 1.227 200 G CA -0.102 44.901 45.100 -0.162 0.000 0.979 200 G HN 0.041 nan 8.290 nan 0.000 0.486 201 D N -1.226 119.094 120.400 -0.133 0.000 2.355 201 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 201 D C 0.347 176.660 176.300 0.022 0.000 1.010 201 D CA 0.674 54.657 54.000 -0.029 0.000 0.875 201 D CB 1.544 42.308 40.800 -0.060 0.000 0.966 201 D HN 0.134 nan 8.370 nan 0.000 0.512 202 V N 0.035 119.847 119.914 -0.170 0.000 3.012 202 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 202 V C -1.842 173.939 176.094 -0.522 0.000 1.166 202 V CA -0.777 61.354 62.300 -0.282 0.000 0.974 202 V CB 2.149 33.777 31.823 -0.325 0.000 1.040 202 V HN 0.019 nan 8.190 nan 0.000 0.428 203 A N 5.413 127.958 122.820 -0.457 0.000 2.319 203 A HA 0.829 5.149 4.320 -0.000 0.000 0.310 203 A C -1.263 176.125 177.584 -0.327 0.000 1.152 203 A CA -0.339 51.475 52.037 -0.371 0.000 0.783 203 A CB 0.731 19.657 19.000 -0.123 0.000 1.184 203 A HN 0.727 nan 8.150 nan 0.000 0.474 204 F N 3.327 123.266 119.950 -0.018 0.000 2.406 204 F HA 0.432 4.959 4.527 -0.000 0.000 0.358 204 F C 0.817 176.687 175.800 0.117 0.000 1.161 204 F CA -0.249 57.792 58.000 0.068 0.000 1.185 204 F CB 0.666 39.717 39.000 0.085 0.000 1.421 204 F HN 0.502 nan 8.300 nan 0.000 0.576 205 V N 0.044 120.131 119.914 0.288 0.000 3.271 205 V HA 0.681 4.801 4.120 -0.000 0.000 0.305 205 V C -0.463 175.805 176.094 0.291 0.000 1.303 205 V CA -1.307 61.182 62.300 0.315 0.000 1.038 205 V CB 1.717 33.681 31.823 0.234 0.000 1.197 205 V HN 0.425 nan 8.190 nan 0.000 0.478 206 K N -0.408 120.078 120.400 0.142 0.000 2.211 206 K HA 0.474 4.794 4.320 -0.000 0.000 0.237 206 K C 1.250 177.753 176.600 -0.163 0.000 1.002 206 K CA 0.002 56.281 56.287 -0.015 0.000 0.885 206 K CB 0.970 33.245 32.500 -0.374 0.000 1.136 206 K HN 0.897 nan 8.250 nan 0.000 0.448 207 H N -0.140 118.834 119.070 -0.160 0.000 2.422 207 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 207 H C 1.264 176.413 175.328 -0.298 0.000 1.098 207 H CA 2.050 57.889 56.048 -0.348 0.000 1.315 207 H CB -0.183 29.065 29.762 -0.857 0.000 1.382 207 H HN 0.682 nan 8.280 nan 0.000 0.523 208 S N 0.287 115.485 115.700 -0.836 0.000 2.528 208 S HA -0.027 4.443 4.470 -0.000 0.000 0.219 208 S C 1.785 176.192 174.600 -0.320 0.000 0.985 208 S CA 0.457 58.383 58.200 -0.455 0.000 0.914 208 S CB -0.355 62.462 63.200 -0.639 0.000 0.776 208 S HN 0.418 nan 8.310 nan 0.000 0.526 209 T N 3.361 117.655 114.554 -0.433 0.000 2.597 209 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 209 T C 1.568 175.933 174.700 -0.558 0.000 1.053 209 T CA 1.835 63.682 62.100 -0.422 0.000 1.165 209 T CB -0.661 68.018 68.868 -0.315 0.000 0.863 209 T HN 0.485 nan 8.240 nan 0.000 0.427 210 I N 0.006 120.165 120.570 -0.687 0.000 2.264 210 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 210 I C 1.724 177.400 176.117 -0.735 0.000 1.111 210 I CA 1.596 62.283 61.300 -1.021 0.000 1.382 210 I CB -0.142 37.309 38.000 -0.915 0.000 1.060 210 I HN 0.168 nan 8.210 nan 0.000 0.418 211 F N 0.902 120.629 119.950 -0.372 0.000 2.502 211 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 211 F C 2.344 177.997 175.800 -0.244 0.000 1.111 211 F CA 0.900 58.751 58.000 -0.248 0.000 1.445 211 F CB -0.331 38.562 39.000 -0.177 0.000 1.081 211 F HN 0.103 nan 8.300 nan 0.000 0.558 212 E N -0.336 119.775 120.200 -0.148 0.000 2.299 212 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 212 E C 1.468 177.968 176.600 -0.166 0.000 0.998 212 E CA 0.472 56.778 56.400 -0.157 0.000 0.851 212 E CB -0.010 29.570 29.700 -0.201 0.000 0.795 212 E HN 0.429 nan 8.360 nan 0.000 0.492 213 N N -0.253 118.286 118.700 -0.269 0.000 2.348 213 N HA 0.106 4.846 4.740 -0.000 0.000 0.183 213 N C -0.059 175.374 175.510 -0.129 0.000 1.094 213 N CA 0.262 53.197 53.050 -0.192 0.000 0.885 213 N CB 1.174 39.519 38.487 -0.238 0.000 1.065 213 N HN 0.037 nan 8.380 nan 0.000 0.472 214 L N 1.160 122.260 121.223 -0.204 0.000 2.345 214 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 214 L C 0.870 177.695 176.870 -0.076 0.000 0.999 214 L CA -0.382 54.392 54.840 -0.111 0.000 0.849 214 L CB 1.839 43.811 42.059 -0.145 0.000 1.220 214 L HN -0.067 nan 8.230 nan 0.000 0.422 215 A N 2.704 125.509 122.820 -0.025 0.000 2.067 215 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 215 A C 0.735 178.330 177.584 0.018 0.000 1.156 215 A CA 0.660 52.698 52.037 0.002 0.000 0.683 215 A CB -0.203 18.799 19.000 0.003 0.000 0.808 215 A HN 0.677 nan 8.150 nan 0.000 0.455 216 N N 0.409 119.118 118.700 0.015 0.000 2.426 216 N HA 0.135 4.875 4.740 -0.000 0.000 0.275 216 N C 0.525 176.051 175.510 0.027 0.000 1.019 216 N CA -0.367 52.697 53.050 0.025 0.000 0.941 216 N CB 1.457 39.960 38.487 0.027 0.000 1.123 216 N HN 0.064 nan 8.380 nan 0.000 0.486 217 K N 2.099 122.521 120.400 0.037 0.000 2.160 217 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 217 K C 1.446 178.068 176.600 0.037 0.000 1.047 217 K CA 0.901 57.213 56.287 0.042 0.000 0.930 217 K CB -0.128 32.401 32.500 0.049 0.000 0.720 217 K HN 0.659 nan 8.250 nan 0.000 0.450 218 A N 1.678 124.519 122.820 0.035 0.000 1.883 218 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 218 A C 1.819 179.435 177.584 0.053 0.000 1.186 218 A CA 2.030 54.089 52.037 0.036 0.000 0.624 218 A CB -0.416 18.601 19.000 0.030 0.000 0.822 218 A HN 0.320 nan 8.150 nan 0.000 0.444 219 D N -0.707 119.733 120.400 0.066 0.000 2.149 219 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 219 D C 2.132 178.550 176.300 0.196 0.000 0.972 219 D CA 0.908 54.982 54.000 0.123 0.000 0.835 219 D CB -0.341 40.528 40.800 0.116 0.000 0.966 219 D HN 0.442 nan 8.370 nan 0.000 0.476 220 R N 0.754 121.306 120.500 0.086 0.000 2.189 220 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 220 R C 1.312 177.688 176.300 0.127 0.000 1.092 220 R CA 0.603 56.727 56.100 0.039 0.000 0.989 220 R CB -0.009 30.200 30.300 -0.151 0.000 0.876 220 R HN 0.101 nan 8.270 nan 0.000 0.457 221 D N 0.563 121.018 120.400 0.093 0.000 2.350 221 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 221 D C 1.432 177.765 176.300 0.055 0.000 0.968 221 D CA 0.871 54.909 54.000 0.063 0.000 0.894 221 D CB 0.183 41.004 40.800 0.036 0.000 0.909 221 D HN 0.087 nan 8.370 nan 0.000 0.520 222 Q N -0.503 119.344 119.800 0.079 0.000 2.403 222 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 222 Q C -0.359 175.466 176.000 -0.293 0.000 0.932 222 Q CA 0.182 55.918 55.803 -0.112 0.000 0.945 222 Q CB 0.190 28.804 28.738 -0.206 0.000 1.045 222 Q HN 0.374 nan 8.270 nan 0.000 0.511 223 Y N -0.511 119.772 120.300 -0.029 0.000 2.598 223 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 223 Y C 0.403 176.277 175.900 -0.043 0.000 1.038 223 Y CA -1.044 57.038 58.100 -0.030 0.000 1.100 223 Y CB 1.564 40.029 38.460 0.008 0.000 1.281 223 Y HN -0.175 nan 8.280 nan 0.000 0.488 224 E N 0.645 120.912 120.200 0.111 0.000 2.456 224 E HA 0.640 4.990 4.350 -0.000 0.000 0.276 224 E C -1.712 174.913 176.600 0.042 0.000 0.981 224 E CA -0.982 55.441 56.400 0.039 0.000 0.814 224 E CB 2.818 32.500 29.700 -0.031 0.000 1.382 224 E HN 0.371 nan 8.360 nan 0.000 0.459 225 L N 1.595 122.839 121.223 0.035 0.000 2.346 225 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 225 L C -0.750 176.138 176.870 0.030 0.000 1.007 225 L CA -0.903 53.971 54.840 0.056 0.000 0.818 225 L CB 1.163 43.280 42.059 0.097 0.000 1.284 225 L HN 0.304 nan 8.230 nan 0.000 0.424 226 L N 2.156 123.409 121.223 0.049 0.000 2.276 226 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 226 L C -0.474 176.441 176.870 0.076 0.000 1.061 226 L CA -0.404 54.465 54.840 0.049 0.000 0.807 226 L CB 1.222 43.338 42.059 0.094 0.000 1.177 226 L HN 0.665 nan 8.230 nan 0.000 0.429 227 c N 3.173 121.800 118.600 0.045 0.000 2.365 227 c HA 0.286 4.856 4.570 -0.000 0.000 0.349 227 c C 1.882 175.995 174.090 0.038 0.000 1.191 227 c CA -0.879 55.468 56.329 0.030 0.000 2.114 227 c CB 1.213 43.722 42.510 -0.003 0.000 2.367 227 c HN 0.811 nan 8.230 nan 0.000 0.530 228 L N 1.405 122.643 121.223 0.026 0.000 2.447 228 L HA -0.127 4.213 4.340 -0.000 0.000 0.225 228 L C 1.503 178.388 176.870 0.025 0.000 1.148 228 L CA 1.307 56.167 54.840 0.033 0.000 0.808 228 L CB -0.481 41.587 42.059 0.016 0.000 0.928 228 L HN 0.822 nan 8.230 nan 0.000 0.448 229 D N -2.097 118.310 120.400 0.012 0.000 2.358 229 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 229 D C 0.081 176.392 176.300 0.018 0.000 1.123 229 D CA -0.290 53.716 54.000 0.010 0.000 0.833 229 D CB -0.445 40.352 40.800 -0.004 0.000 0.946 229 D HN 0.079 nan 8.370 nan 0.000 0.505 230 N N 0.256 118.976 118.700 0.033 0.000 2.738 230 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 230 N C -0.613 174.908 175.510 0.019 0.000 1.047 230 N CA 1.476 54.549 53.050 0.039 0.000 0.707 230 N CB -1.981 36.533 38.487 0.044 0.000 0.937 230 N HN 0.686 nan 8.380 nan 0.000 0.545 231 T N -3.134 111.425 114.554 0.008 0.000 2.865 231 T HA 0.724 5.073 4.350 -0.000 0.000 0.294 231 T C -0.163 174.527 174.700 -0.016 0.000 1.119 231 T CA -1.004 61.091 62.100 -0.008 0.000 1.007 231 T CB 2.692 71.555 68.868 -0.010 0.000 1.225 231 T HN 0.174 nan 8.240 nan 0.000 0.515 232 R N 0.414 120.896 120.500 -0.029 0.000 2.637 232 R HA 0.693 5.033 4.340 -0.000 0.000 0.291 232 R C -0.609 175.679 176.300 -0.020 0.000 0.963 232 R CA -1.021 55.058 56.100 -0.035 0.000 0.901 232 R CB 2.061 32.320 30.300 -0.068 0.000 1.160 232 R HN 0.556 nan 8.270 nan 0.000 0.457 233 K N 1.968 122.365 120.400 -0.006 0.000 2.443 233 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 233 K C -2.655 173.957 176.600 0.020 0.000 0.972 233 K CA -2.141 54.148 56.287 0.003 0.000 0.833 233 K CB 2.290 34.792 32.500 0.003 0.000 1.317 233 K HN 0.249 nan 8.250 nan 0.000 0.441 234 P HA -0.079 nan 4.420 nan 0.000 0.270 234 P C 0.996 178.339 177.300 0.072 0.000 1.223 234 P CA -0.299 62.825 63.100 0.040 0.000 0.785 234 P CB 0.481 32.202 31.700 0.036 0.000 0.923 235 V N -0.901 119.054 119.914 0.069 0.000 2.720 235 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 235 V C 0.858 177.132 176.094 0.301 0.000 1.082 235 V CA 2.161 64.515 62.300 0.089 0.000 1.101 235 V CB -1.623 30.123 31.823 -0.129 0.000 0.693 235 V HN 0.502 nan 8.190 nan 0.000 0.479 236 D N -0.274 120.318 120.400 0.321 0.000 2.336 236 D HA 0.072 4.712 4.640 -0.000 0.000 0.228 236 D C 1.089 177.429 176.300 0.067 0.000 1.120 236 D CA 0.198 54.459 54.000 0.435 0.000 0.839 236 D CB -0.245 40.801 40.800 0.409 0.000 0.932 236 D HN 0.630 nan 8.370 nan 0.000 0.509 237 E N -0.339 119.882 120.200 0.034 0.000 2.685 237 E HA 0.039 4.389 4.350 -0.000 0.000 0.208 237 E C 0.326 176.847 176.600 -0.131 0.000 0.996 237 E CA -0.378 55.950 56.400 -0.120 0.000 1.054 237 E CB 0.034 29.704 29.700 -0.050 0.000 1.075 237 E HN 0.494 nan 8.360 nan 0.000 0.460 238 Y N 0.390 120.698 120.300 0.014 0.000 2.193 238 Y HA -0.176 4.374 4.550 -0.000 0.000 0.285 238 Y C 1.730 177.602 175.900 -0.046 0.000 1.166 238 Y CA 0.862 58.964 58.100 0.005 0.000 1.181 238 Y CB -0.470 38.008 38.460 0.030 0.000 0.976 238 Y HN -0.149 nan 8.280 nan 0.000 0.520 239 K N 0.191 120.248 120.400 -0.571 0.000 2.211 239 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 239 K C 0.508 177.069 176.600 -0.066 0.000 1.047 239 K CA 1.607 57.667 56.287 -0.378 0.000 0.935 239 K CB -0.206 32.005 32.500 -0.482 0.000 0.728 239 K HN 0.560 nan 8.250 nan 0.000 0.452 240 D N -0.890 119.435 120.400 -0.126 0.000 2.462 240 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 240 D C -0.410 175.806 176.300 -0.141 0.000 1.173 240 D CA 0.144 54.069 54.000 -0.125 0.000 0.831 240 D CB 0.509 41.249 40.800 -0.101 0.000 1.001 240 D HN 0.045 nan 8.370 nan 0.000 0.499 241 c N 2.698 121.229 118.600 -0.116 0.000 3.319 241 c HA 0.174 4.744 4.570 -0.000 0.000 0.258 241 c C -0.860 173.262 174.090 0.052 0.000 1.068 241 c CA -0.476 55.816 56.329 -0.062 0.000 1.193 241 c CB -0.848 41.666 42.510 0.007 0.000 1.770 241 c HN 0.412 nan 8.230 nan 0.000 0.604 242 H N 1.349 120.477 119.070 0.096 0.000 2.928 242 H HA 0.469 5.025 4.556 -0.000 0.000 0.371 242 H C -0.016 175.403 175.328 0.152 0.000 1.186 242 H CA -0.860 55.284 56.048 0.160 0.000 1.134 242 H CB 0.969 30.865 29.762 0.222 0.000 1.824 242 H HN 0.305 nan 8.280 nan 0.000 0.554 243 L N 0.296 121.714 121.223 0.325 0.000 2.162 243 L HA 0.333 4.673 4.340 -0.000 0.000 0.205 243 L C 0.998 178.012 176.870 0.241 0.000 1.086 243 L CA 1.242 56.213 54.840 0.219 0.000 0.778 243 L CB -0.121 42.050 42.059 0.188 0.000 0.928 243 L HN 0.806 nan 8.230 nan 0.000 0.446 244 A N -1.007 122.014 122.820 0.336 0.000 2.490 244 A HA 0.488 4.808 4.320 -0.000 0.000 0.292 244 A C -1.611 176.038 177.584 0.107 0.000 1.047 244 A CA -0.644 51.535 52.037 0.237 0.000 0.632 244 A CB 0.850 19.907 19.000 0.095 0.000 1.323 244 A HN 0.044 nan 8.150 nan 0.000 0.448 245 Q N 0.015 119.782 119.800 -0.056 0.000 2.293 245 Q HA 0.598 4.938 4.340 -0.000 0.000 0.261 245 Q C -0.552 175.260 176.000 -0.313 0.000 0.960 245 Q CA -0.793 54.853 55.803 -0.262 0.000 0.882 245 Q CB 2.279 30.786 28.738 -0.383 0.000 1.275 245 Q HN 1.193 nan 8.270 nan 0.000 0.445 246 V N -0.291 119.348 119.914 -0.460 0.000 3.001 246 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 246 V C -2.819 172.966 176.094 -0.516 0.000 1.099 246 V CA -3.052 58.880 62.300 -0.613 0.000 0.989 246 V CB 1.674 33.065 31.823 -0.719 0.000 1.040 246 V HN 0.567 nan 8.190 nan 0.000 0.434 247 P HA 0.241 nan 4.420 nan 0.000 0.272 247 P C 0.005 177.417 177.300 0.188 0.000 1.223 247 P CA 0.124 63.159 63.100 -0.109 0.000 0.784 247 P CB 0.456 32.052 31.700 -0.175 0.000 0.923 248 S N 1.515 117.478 115.700 0.439 0.000 2.584 248 S HA 0.100 4.570 4.470 -0.000 0.000 0.270 248 S C 0.176 175.222 174.600 0.743 0.000 1.346 248 S CA -0.328 58.328 58.200 0.760 0.000 1.018 248 S CB -0.219 63.321 63.200 0.567 0.000 0.899 248 S HN 0.408 nan 8.310 nan 0.000 0.542 249 H N 0.750 120.175 119.070 0.593 0.000 2.852 249 H HA 0.347 4.903 4.556 -0.000 0.000 0.362 249 H C 0.684 176.253 175.328 0.402 0.000 1.122 249 H CA 0.690 57.008 56.048 0.450 0.000 1.419 249 H CB 0.654 30.663 29.762 0.413 0.000 1.401 249 H HN 0.891 nan 8.280 nan 0.000 0.609 250 T N -1.133 113.668 114.554 0.412 0.000 2.894 250 T HA 0.332 4.682 4.350 -0.000 0.000 0.309 250 T C -0.718 174.139 174.700 0.261 0.000 1.208 250 T CA -1.020 61.254 62.100 0.290 0.000 1.016 250 T CB 1.119 70.011 68.868 0.039 0.000 1.192 250 T HN 0.244 nan 8.240 nan 0.000 0.491 251 V N 3.052 123.122 119.914 0.260 0.000 2.530 251 V HA 0.545 4.665 4.120 -0.000 0.000 0.282 251 V C 0.771 176.917 176.094 0.087 0.000 1.048 251 V CA -0.351 62.080 62.300 0.218 0.000 0.997 251 V CB 0.816 32.807 31.823 0.280 0.000 0.987 251 V HN 0.952 nan 8.190 nan 0.000 0.477 252 V N 2.195 122.131 119.914 0.037 0.000 2.881 252 V HA 1.086 5.206 4.120 -0.000 0.000 0.316 252 V C -0.078 175.993 176.094 -0.039 0.000 1.070 252 V CA -0.502 61.805 62.300 0.012 0.000 0.976 252 V CB 1.566 33.415 31.823 0.043 0.000 1.038 252 V HN 1.192 nan 8.190 nan 0.000 0.446 253 A N 2.137 124.944 122.820 -0.022 0.000 2.602 253 A HA 0.762 5.081 4.320 -0.000 0.000 0.290 253 A C -0.351 177.221 177.584 -0.020 0.000 1.114 253 A CA -1.163 50.851 52.037 -0.038 0.000 0.683 253 A CB 1.317 20.301 19.000 -0.027 0.000 1.281 253 A HN 0.898 nan 8.150 nan 0.000 0.416 254 R N 0.281 120.765 120.500 -0.027 0.000 2.756 254 R HA 0.174 4.514 4.340 -0.000 0.000 0.264 254 R C 1.349 177.645 176.300 -0.007 0.000 1.026 254 R CA 0.700 56.788 56.100 -0.021 0.000 1.121 254 R CB 0.443 30.729 30.300 -0.025 0.000 0.999 254 R HN 0.882 nan 8.270 nan 0.000 0.449 255 S N 1.965 117.661 115.700 -0.007 0.000 2.446 255 S HA -0.028 4.441 4.470 -0.000 0.000 0.225 255 S C 0.944 175.544 174.600 0.001 0.000 1.016 255 S CA 0.307 58.509 58.200 0.002 0.000 0.943 255 S CB 0.297 63.496 63.200 -0.000 0.000 0.786 255 S HN 0.572 nan 8.310 nan 0.000 0.508 256 M N 1.750 121.347 119.600 -0.006 0.000 2.227 256 M HA 0.541 5.021 4.480 -0.000 0.000 0.335 256 M C 0.366 176.664 176.300 -0.004 0.000 1.053 256 M CA 0.177 55.474 55.300 -0.004 0.000 0.973 256 M CB 1.347 33.942 32.600 -0.009 0.000 1.623 256 M HN 0.458 nan 8.290 nan 0.000 0.434 257 G N 3.144 111.945 108.800 0.002 0.000 2.366 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.299 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.299 257 G C 0.441 175.342 174.900 0.002 0.000 1.020 257 G CA 0.453 45.555 45.100 0.003 0.000 1.026 257 G HN 1.113 nan 8.290 nan 0.000 0.512 258 G N -0.609 108.194 108.800 0.005 0.000 3.141 258 G HA2 0.364 4.324 3.960 -0.000 0.000 0.218 258 G HA3 0.364 4.324 3.960 -0.000 0.000 0.218 258 G C 0.891 175.799 174.900 0.013 0.000 1.170 258 G CA 0.379 45.480 45.100 0.002 0.000 0.769 258 G HN 0.939 nan 8.290 nan 0.000 0.546 259 K N 0.520 120.935 120.400 0.025 0.000 3.016 259 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 259 K C 1.641 178.281 176.600 0.067 0.000 1.043 259 K CA 0.836 57.149 56.287 0.043 0.000 0.761 259 K CB -0.791 31.731 32.500 0.037 0.000 1.230 259 K HN 0.668 nan 8.250 nan 0.000 0.485 260 E N 1.130 121.369 120.200 0.066 0.000 2.118 260 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 260 E C 1.283 177.972 176.600 0.148 0.000 0.992 260 E CA 2.067 58.523 56.400 0.093 0.000 0.804 260 E CB -0.187 29.553 29.700 0.067 0.000 0.741 260 E HN 0.654 nan 8.360 nan 0.000 0.458 261 D N 1.937 122.417 120.400 0.134 0.000 2.117 261 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 261 D C 2.358 178.776 176.300 0.195 0.000 0.982 261 D CA 0.815 54.923 54.000 0.179 0.000 0.828 261 D CB -0.791 40.087 40.800 0.130 0.000 0.967 261 D HN 0.290 nan 8.370 nan 0.000 0.464 262 L N -0.002 121.304 121.223 0.137 0.000 2.093 262 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 262 L C 2.817 179.773 176.870 0.143 0.000 1.085 262 L CA 0.615 55.525 54.840 0.116 0.000 0.755 262 L CB -0.359 41.751 42.059 0.085 0.000 0.904 262 L HN -0.036 nan 8.230 nan 0.000 0.435 263 I N -0.933 119.743 120.570 0.177 0.000 2.226 263 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 263 I C 2.466 178.734 176.117 0.253 0.000 1.100 263 I CA 1.602 63.038 61.300 0.226 0.000 1.374 263 I CB -0.355 37.766 38.000 0.202 0.000 1.057 263 I HN 0.514 nan 8.210 nan 0.000 0.413 264 W N 2.146 123.503 121.300 0.094 0.000 2.381 264 W HA -0.209 4.451 4.660 0.000 0.000 0.301 264 W C 2.264 178.843 176.519 0.100 0.000 1.205 264 W CA 1.557 58.954 57.345 0.087 0.000 1.285 264 W CB -0.119 29.391 29.460 0.083 0.000 1.133 264 W HN 0.197 nan 8.180 nan 0.000 0.521 265 E N 0.735 120.898 120.200 -0.062 0.000 2.085 265 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 265 E C 2.304 178.811 176.600 -0.154 0.000 0.994 265 E CA 1.693 57.995 56.400 -0.162 0.000 0.801 265 E CB -0.403 29.301 29.700 0.007 0.000 0.743 265 E HN 0.262 nan 8.360 nan 0.000 0.453 266 L N 0.707 121.905 121.223 -0.042 0.000 1.988 266 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 266 L C 2.230 179.104 176.870 0.006 0.000 1.071 266 L CA 1.557 56.407 54.840 0.016 0.000 0.744 266 L CB -0.405 41.715 42.059 0.102 0.000 0.893 266 L HN 0.189 nan 8.230 nan 0.000 0.433 267 L N -0.186 121.001 121.223 -0.059 0.000 2.083 267 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 267 L C 2.386 179.165 176.870 -0.151 0.000 1.083 267 L CA 1.616 56.356 54.840 -0.167 0.000 0.752 267 L CB -0.881 40.880 42.059 -0.497 0.000 0.899 267 L HN 0.464 nan 8.230 nan 0.000 0.433 268 N N -0.009 118.391 118.700 -0.500 0.000 2.142 268 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 268 N C 1.915 177.321 175.510 -0.175 0.000 1.023 268 N CA 1.372 54.096 53.050 -0.542 0.000 0.852 268 N CB 0.013 37.860 38.487 -1.068 0.000 0.998 268 N HN 0.258 nan 8.380 nan 0.000 0.424 269 Q N -0.776 118.960 119.800 -0.107 0.000 2.172 269 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 269 Q C 1.875 177.992 176.000 0.197 0.000 0.964 269 Q CA 1.133 56.974 55.803 0.064 0.000 0.855 269 Q CB -0.105 28.679 28.738 0.077 0.000 0.918 269 Q HN 0.512 nan 8.270 nan 0.000 0.444 270 A N 1.626 124.563 122.820 0.194 0.000 1.898 270 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 270 A C 2.043 179.762 177.584 0.225 0.000 1.181 270 A CA 1.683 53.927 52.037 0.346 0.000 0.620 270 A CB -0.606 18.641 19.000 0.413 0.000 0.819 270 A HN 0.531 nan 8.150 nan 0.000 0.442 271 Q N -0.534 119.347 119.800 0.134 0.000 2.167 271 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 271 Q C 1.656 177.659 176.000 0.006 0.000 0.970 271 Q CA 1.608 57.442 55.803 0.052 0.000 0.855 271 Q CB -0.399 28.400 28.738 0.102 0.000 0.911 271 Q HN 0.738 nan 8.270 nan 0.000 0.438 272 E N 0.319 120.508 120.200 -0.019 0.000 2.047 272 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 272 E C 1.797 178.240 176.600 -0.262 0.000 0.987 272 E CA 1.465 57.784 56.400 -0.135 0.000 0.799 272 E CB -0.022 29.566 29.700 -0.187 0.000 0.752 272 E HN 0.599 nan 8.360 nan 0.000 0.449 273 H N -1.689 117.231 119.070 -0.250 0.000 2.436 273 H HA -0.008 4.548 4.556 -0.000 0.000 0.294 273 H C 0.510 175.323 175.328 -0.859 0.000 1.048 273 H CA 1.004 56.690 56.048 -0.604 0.000 1.353 273 H CB 0.282 29.525 29.762 -0.864 0.000 1.414 273 H HN 0.084 nan 8.280 nan 0.000 0.536 274 F N -0.480 119.521 119.950 0.084 0.000 2.791 274 F HA 0.339 4.866 4.527 -0.000 0.000 0.316 274 F C 1.323 177.001 175.800 -0.204 0.000 1.134 274 F CA -0.336 57.639 58.000 -0.041 0.000 1.222 274 F CB 0.209 39.224 39.000 0.025 0.000 1.034 274 F HN 0.032 nan 8.300 nan 0.000 0.516 275 G N 0.024 108.800 108.800 -0.039 0.000 2.570 275 G HA2 0.146 4.106 3.960 -0.000 0.000 0.276 275 G HA3 0.146 4.106 3.960 -0.000 0.000 0.276 275 G C 0.045 174.943 174.900 -0.004 0.000 1.346 275 G CA -0.642 44.441 45.100 -0.028 0.000 1.034 275 G HN -0.127 nan 8.290 nan 0.000 0.512 276 K N 1.522 121.948 120.400 0.044 0.000 2.440 276 K HA -0.029 4.291 4.320 -0.000 0.000 0.275 276 K C 0.083 176.664 176.600 -0.032 0.000 1.082 276 K CA 0.801 57.065 56.287 -0.039 0.000 1.135 276 K CB -0.027 32.390 32.500 -0.138 0.000 0.864 276 K HN 0.644 nan 8.250 nan 0.000 0.479 277 D N 2.428 122.802 120.400 -0.044 0.000 2.911 277 D HA -0.200 4.440 4.640 -0.000 0.000 0.227 277 D C 0.530 176.815 176.300 -0.026 0.000 1.164 277 D CA 0.679 54.660 54.000 -0.032 0.000 0.782 277 D CB -0.239 40.548 40.800 -0.022 0.000 1.094 277 D HN 0.472 nan 8.370 nan 0.000 0.425 278 K N -0.313 120.070 120.400 -0.029 0.000 2.242 278 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 278 K C 1.123 177.706 176.600 -0.029 0.000 1.050 278 K CA 0.457 56.719 56.287 -0.042 0.000 0.981 278 K CB 0.710 33.167 32.500 -0.072 0.000 0.795 278 K HN 0.265 nan 8.250 nan 0.000 0.477 279 S N -0.133 115.577 115.700 0.017 0.000 2.569 279 S HA 0.386 4.856 4.470 -0.000 0.000 0.280 279 S C 0.171 174.809 174.600 0.063 0.000 1.111 279 S CA -0.638 57.605 58.200 0.072 0.000 0.887 279 S CB 1.517 64.848 63.200 0.218 0.000 1.095 279 S HN -0.165 nan 8.310 nan 0.000 0.476 280 K N 1.883 122.325 120.400 0.069 0.000 2.356 280 K HA 0.213 4.533 4.320 -0.000 0.000 0.195 280 K C 0.844 177.481 176.600 0.062 0.000 1.037 280 K CA 0.696 57.012 56.287 0.048 0.000 1.014 280 K CB 0.002 32.529 32.500 0.045 0.000 0.815 280 K HN 0.591 nan 8.250 nan 0.000 0.507 281 E N -0.698 119.564 120.200 0.104 0.000 2.250 281 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 281 E C -0.303 176.247 176.600 -0.082 0.000 0.986 281 E CA 0.291 56.747 56.400 0.093 0.000 0.849 281 E CB 0.199 30.036 29.700 0.229 0.000 0.797 281 E HN 0.043 nan 8.360 nan 0.000 0.482 282 F N -0.056 119.698 119.950 -0.326 0.000 2.650 282 F HA 0.399 4.926 4.527 -0.000 0.000 0.310 282 F C -1.888 173.781 175.800 -0.219 0.000 1.112 282 F CA -0.860 56.841 58.000 -0.498 0.000 0.986 282 F CB 1.486 39.728 39.000 -1.263 0.000 1.285 282 F HN -0.367 nan 8.300 nan 0.000 0.440 283 Q N 4.774 123.878 119.800 -1.161 0.000 2.321 283 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 283 Q C 0.045 175.317 176.000 -1.214 0.000 1.032 283 Q CA -0.635 54.666 55.803 -0.838 0.000 0.784 283 Q CB 2.167 30.635 28.738 -0.451 0.000 1.264 283 Q HN 0.752 nan 8.270 nan 0.000 0.448 284 L N 1.445 122.106 121.223 -0.936 0.000 2.056 284 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 284 L C 0.335 176.722 176.870 -0.805 0.000 1.078 284 L CA 1.763 56.020 54.840 -0.972 0.000 0.749 284 L CB 0.053 41.391 42.059 -1.202 0.000 0.901 284 L HN 0.704 nan 8.230 nan 0.000 0.433 285 F N -1.313 118.449 119.950 -0.313 0.000 2.819 285 F HA 0.440 4.967 4.527 0.000 0.000 0.294 285 F C 0.722 176.394 175.800 -0.215 0.000 1.166 285 F CA -0.217 57.639 58.000 -0.239 0.000 1.374 285 F CB -0.418 38.392 39.000 -0.317 0.000 0.956 285 F HN -0.052 nan 8.300 nan 0.000 0.509 286 S N -0.633 114.984 115.700 -0.139 0.000 2.636 286 S HA 0.749 5.219 4.470 -0.000 0.000 0.266 286 S C -1.184 173.315 174.600 -0.169 0.000 1.147 286 S CA -0.404 57.719 58.200 -0.129 0.000 0.815 286 S CB 1.570 64.681 63.200 -0.149 0.000 1.119 286 S HN 0.064 nan 8.310 nan 0.000 0.470 287 S N 0.941 116.571 115.700 -0.116 0.000 2.675 287 S HA 0.468 4.937 4.470 -0.000 0.000 0.297 287 S C -2.741 171.789 174.600 -0.117 0.000 1.035 287 S CA -0.631 57.516 58.200 -0.089 0.000 0.852 287 S CB 1.568 64.782 63.200 0.025 0.000 1.051 287 S HN 0.549 nan 8.310 nan 0.000 0.451 288 P HA 0.165 nan 4.420 nan 0.000 0.249 288 P C 0.445 177.539 177.300 -0.343 0.000 1.229 288 P CA 0.420 63.344 63.100 -0.292 0.000 0.788 288 P CB -0.164 31.329 31.700 -0.345 0.000 1.072 289 H N -0.582 118.487 119.070 -0.003 0.000 2.551 289 H HA 0.420 4.976 4.556 -0.000 0.000 0.271 289 H C 1.302 176.572 175.328 -0.095 0.000 0.984 289 H CA 0.964 56.998 56.048 -0.022 0.000 1.164 289 H CB 0.814 30.607 29.762 0.051 0.000 1.437 289 H HN 0.217 nan 8.280 nan 0.000 0.550 290 G N 0.286 109.095 108.800 0.014 0.000 2.337 290 G HA2 0.162 4.122 3.960 -0.000 0.000 0.298 290 G HA3 0.162 4.122 3.960 -0.000 0.000 0.298 290 G C -1.565 173.358 174.900 0.039 0.000 1.335 290 G CA -1.074 44.025 45.100 -0.000 0.000 0.875 290 G HN 0.014 nan 8.290 nan 0.000 0.579 291 K N 0.456 120.895 120.400 0.065 0.000 2.207 291 K HA 0.552 4.872 4.320 -0.000 0.000 0.255 291 K C -0.690 175.983 176.600 0.123 0.000 0.941 291 K CA -0.619 55.709 56.287 0.069 0.000 0.825 291 K CB 1.508 34.038 32.500 0.050 0.000 1.119 291 K HN 0.501 nan 8.250 nan 0.000 0.430 292 D N 1.355 121.823 120.400 0.113 0.000 2.772 292 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 292 D C -0.686 175.733 176.300 0.198 0.000 1.143 292 D CA 0.884 54.983 54.000 0.164 0.000 0.700 292 D CB -1.236 39.684 40.800 0.199 0.000 1.076 292 D HN 0.384 nan 8.370 nan 0.000 0.430 293 L N 0.298 121.617 121.223 0.159 0.000 2.281 293 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 293 L C 2.004 178.910 176.870 0.060 0.000 1.074 293 L CA -0.513 54.413 54.840 0.144 0.000 0.817 293 L CB 0.720 42.863 42.059 0.140 0.000 1.168 293 L HN 0.166 nan 8.230 nan 0.000 0.434 294 L N 1.510 122.737 121.223 0.007 0.000 3.417 294 L HA -0.341 3.999 4.340 -0.000 0.000 0.368 294 L C -0.325 176.240 176.870 -0.507 0.000 0.810 294 L CA 1.480 56.135 54.840 -0.308 0.000 3.108 294 L CB -1.149 40.533 42.059 -0.628 0.000 0.687 294 L HN 0.411 nan 8.230 nan 0.000 0.756 295 F N -0.863 119.226 119.950 0.230 0.000 2.629 295 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 295 F C 0.369 176.309 175.800 0.233 0.000 1.081 295 F CA -0.972 57.214 58.000 0.309 0.000 0.954 295 F CB 1.157 40.387 39.000 0.383 0.000 1.337 295 F HN -0.260 nan 8.300 nan 0.000 0.474 296 K N 0.732 121.360 120.400 0.381 0.000 2.270 296 K HA 0.133 4.453 4.320 -0.000 0.000 0.276 296 K C -0.128 176.521 176.600 0.082 0.000 1.023 296 K CA -0.286 56.083 56.287 0.137 0.000 0.955 296 K CB 0.702 33.169 32.500 -0.056 0.000 0.975 296 K HN 0.496 nan 8.250 nan 0.000 0.471 297 D N 0.331 120.729 120.400 -0.003 0.000 2.219 297 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 297 D C 1.512 177.710 176.300 -0.171 0.000 0.970 297 D CA 1.227 55.201 54.000 -0.043 0.000 0.851 297 D CB 0.004 40.766 40.800 -0.064 0.000 0.943 297 D HN 0.521 nan 8.370 nan 0.000 0.488 298 S N -0.474 115.088 115.700 -0.230 0.000 2.607 298 S HA 0.261 4.731 4.470 -0.000 0.000 0.224 298 S C 0.943 175.463 174.600 -0.132 0.000 0.969 298 S CA -0.189 57.860 58.200 -0.252 0.000 0.927 298 S CB -0.099 62.847 63.200 -0.423 0.000 0.772 298 S HN 0.193 nan 8.310 nan 0.000 0.533 299 A N 0.689 123.332 122.820 -0.296 0.000 2.322 299 A HA 0.632 4.952 4.320 -0.000 0.000 0.269 299 A C 0.402 177.248 177.584 -1.230 0.000 1.094 299 A CA -0.421 51.230 52.037 -0.643 0.000 0.807 299 A CB 0.304 18.799 19.000 -0.841 0.000 1.047 299 A HN 0.495 nan 8.150 nan 0.000 0.487 300 H N -0.512 117.761 119.070 -1.330 0.000 2.885 300 H HA 0.422 4.978 4.556 -0.000 0.000 0.260 300 H C 0.962 175.466 175.328 -1.372 0.000 0.985 300 H CA 0.963 56.334 56.048 -1.128 0.000 1.210 300 H CB 1.037 30.485 29.762 -0.523 0.000 1.466 300 H HN 0.993 nan 8.280 nan 0.000 0.493 301 G N -1.168 106.462 108.800 -1.951 0.000 2.428 301 G HA2 0.349 4.309 3.960 -0.000 0.000 0.305 301 G HA3 0.349 4.309 3.960 -0.000 0.000 0.305 301 G C -1.833 172.310 174.900 -1.262 0.000 1.260 301 G CA -0.823 43.455 45.100 -1.371 0.000 0.853 301 G HN -0.022 nan 8.290 nan 0.000 0.480 302 F N -0.341 119.620 119.950 0.018 0.000 2.563 302 F HA 0.819 5.346 4.527 -0.000 0.000 0.316 302 F C 0.101 176.242 175.800 0.569 0.000 1.076 302 F CA -0.888 57.280 58.000 0.280 0.000 0.921 302 F CB 2.296 41.489 39.000 0.323 0.000 1.209 302 F HN 0.252 nan 8.300 nan 0.000 0.462 303 L N 1.919 123.545 121.223 0.672 0.000 2.386 303 L HA 0.477 4.816 4.340 -0.000 0.000 0.271 303 L C -0.372 176.577 176.870 0.132 0.000 0.993 303 L CA -1.011 54.061 54.840 0.387 0.000 0.819 303 L CB 2.363 44.585 42.059 0.272 0.000 1.294 303 L HN 0.552 nan 8.230 nan 0.000 0.414 304 K N 1.481 121.661 120.400 -0.367 0.000 2.298 304 K HA 0.393 4.713 4.320 -0.000 0.000 0.280 304 K C -0.746 175.731 176.600 -0.205 0.000 1.032 304 K CA -0.490 55.448 56.287 -0.582 0.000 0.958 304 K CB 1.281 33.070 32.500 -1.185 0.000 0.978 304 K HN 0.321 nan 8.250 nan 0.000 0.472 305 V N 6.174 126.024 119.914 -0.106 0.000 2.649 305 V HA 0.159 4.279 4.120 -0.000 0.000 0.292 305 V C -1.991 174.083 176.094 -0.033 0.000 1.055 305 V CA -1.695 60.599 62.300 -0.010 0.000 1.023 305 V CB 0.898 32.717 31.823 -0.007 0.000 0.992 305 V HN 0.851 nan 8.190 nan 0.000 0.480 306 P HA 0.120 nan 4.420 nan 0.000 0.266 306 P C -2.552 174.752 177.300 0.007 0.000 1.193 306 P CA -0.729 62.373 63.100 0.003 0.000 0.770 306 P CB -0.337 31.384 31.700 0.035 0.000 0.836 307 P HA -0.076 nan 4.420 nan 0.000 0.259 307 P C 0.061 177.376 177.300 0.025 0.000 1.163 307 P CA 0.586 63.690 63.100 0.005 0.000 0.760 307 P CB 0.020 31.723 31.700 0.005 0.000 0.762 308 R N 0.010 120.526 120.500 0.027 0.000 3.591 308 R HA -0.235 4.105 4.340 -0.000 0.000 0.268 308 R C 0.394 176.729 176.300 0.058 0.000 1.102 308 R CA 0.378 56.502 56.100 0.040 0.000 0.732 308 R CB -1.628 28.694 30.300 0.037 0.000 1.117 308 R HN 0.549 nan 8.270 nan 0.000 0.472 309 M N 1.968 121.607 119.600 0.066 0.000 2.200 309 M HA 0.042 4.522 4.480 -0.000 0.000 0.355 309 M C 0.647 177.016 176.300 0.115 0.000 1.283 309 M CA -0.072 55.286 55.300 0.097 0.000 1.124 309 M CB 0.556 33.230 32.600 0.124 0.000 1.625 309 M HN 0.125 nan 8.290 nan 0.000 0.463 310 D N 4.061 124.543 120.400 0.136 0.000 2.387 310 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 310 D C 0.577 176.980 176.300 0.173 0.000 1.141 310 D CA -0.048 54.052 54.000 0.167 0.000 0.987 310 D CB 0.959 41.875 40.800 0.193 0.000 1.116 310 D HN 0.703 nan 8.370 nan 0.000 0.491 311 A N 1.161 124.081 122.820 0.166 0.000 1.883 311 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 311 A C 2.076 179.691 177.584 0.052 0.000 1.186 311 A CA 1.623 53.728 52.037 0.114 0.000 0.624 311 A CB -0.607 18.413 19.000 0.034 0.000 0.822 311 A HN 0.676 nan 8.150 nan 0.000 0.444 312 K N -1.190 119.131 120.400 -0.131 0.000 2.009 312 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 312 K C 2.211 178.842 176.600 0.052 0.000 1.049 312 K CA 1.764 58.009 56.287 -0.070 0.000 0.929 312 K CB -0.342 32.108 32.500 -0.082 0.000 0.714 312 K HN 0.600 nan 8.250 nan 0.000 0.440 313 M N 0.087 119.741 119.600 0.090 0.000 2.086 313 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 313 M C 2.253 178.619 176.300 0.110 0.000 1.067 313 M CA 1.559 56.919 55.300 0.100 0.000 1.116 313 M CB -0.290 32.374 32.600 0.106 0.000 1.348 313 M HN 0.113 nan 8.290 nan 0.000 0.407 314 Y N 1.185 121.523 120.300 0.064 0.000 2.081 314 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 314 Y C 1.786 177.740 175.900 0.091 0.000 1.163 314 Y CA 2.313 60.461 58.100 0.080 0.000 1.135 314 Y CB -0.623 37.896 38.460 0.098 0.000 0.970 314 Y HN 0.234 nan 8.280 nan 0.000 0.498 315 L N -0.407 120.848 121.223 0.054 0.000 2.083 315 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 315 L C 1.252 178.123 176.870 0.001 0.000 1.083 315 L CA 0.833 55.697 54.840 0.039 0.000 0.752 315 L CB -1.221 40.996 42.059 0.265 0.000 0.899 315 L HN 0.520 nan 8.230 nan 0.000 0.433 316 G N -2.519 106.292 108.800 0.018 0.000 2.587 316 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 316 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 316 G C -0.384 174.548 174.900 0.054 0.000 1.236 316 G CA -0.145 44.974 45.100 0.032 0.000 0.820 316 G HN 0.004 nan 8.290 nan 0.000 0.645 317 Y N 0.731 121.021 120.300 -0.016 0.000 2.114 317 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 317 Y C 2.783 178.664 175.900 -0.032 0.000 1.143 317 Y CA 2.886 60.972 58.100 -0.024 0.000 1.135 317 Y CB -0.115 38.332 38.460 -0.022 0.000 0.980 317 Y HN 0.826 nan 8.280 nan 0.000 0.499 318 E N -1.143 119.000 120.200 -0.094 0.000 2.012 318 E HA -0.344 4.006 4.350 -0.000 0.000 0.197 318 E C 2.147 178.648 176.600 -0.165 0.000 1.007 318 E CA 1.712 58.020 56.400 -0.154 0.000 0.816 318 E CB -1.411 28.284 29.700 -0.007 0.000 0.762 318 E HN 0.550 nan 8.360 nan 0.000 0.451 319 Y N 2.207 122.397 120.300 -0.185 0.000 2.114 319 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 319 Y C 2.365 178.121 175.900 -0.240 0.000 1.165 319 Y CA 1.346 59.337 58.100 -0.182 0.000 1.148 319 Y CB -0.484 37.892 38.460 -0.139 0.000 0.972 319 Y HN -0.102 nan 8.280 nan 0.000 0.504 320 V N -0.661 119.055 119.914 -0.329 0.000 2.594 320 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 320 V C 2.159 177.950 176.094 -0.505 0.000 1.069 320 V CA 2.302 64.329 62.300 -0.455 0.000 1.082 320 V CB -0.956 30.715 31.823 -0.253 0.000 0.680 320 V HN 0.483 nan 8.190 nan 0.000 0.469 321 T N 0.034 114.286 114.554 -0.503 0.000 2.894 321 T HA 0.014 4.364 4.350 -0.000 0.000 0.258 321 T C 2.136 176.607 174.700 -0.383 0.000 1.043 321 T CA 1.181 63.000 62.100 -0.468 0.000 1.141 321 T CB -0.306 68.212 68.868 -0.584 0.000 0.873 321 T HN 0.537 nan 8.240 nan 0.000 0.449 322 A N 1.458 124.057 122.820 -0.368 0.000 1.917 322 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 322 A C 2.250 179.604 177.584 -0.382 0.000 1.182 322 A CA 1.434 53.281 52.037 -0.317 0.000 0.633 322 A CB -0.891 17.962 19.000 -0.245 0.000 0.819 322 A HN 0.530 nan 8.150 nan 0.000 0.448 323 I N -1.251 119.008 120.570 -0.519 0.000 2.202 323 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 323 I C 2.818 178.700 176.117 -0.392 0.000 1.091 323 I CA 1.335 62.323 61.300 -0.519 0.000 1.368 323 I CB -0.362 37.147 38.000 -0.819 0.000 1.058 323 I HN 0.321 nan 8.210 nan 0.000 0.410 324 R N 0.882 121.155 120.500 -0.377 0.000 2.080 324 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 324 R C 2.036 178.212 176.300 -0.207 0.000 1.137 324 R CA 1.994 57.959 56.100 -0.225 0.000 0.943 324 R CB -0.692 29.501 30.300 -0.178 0.000 0.846 324 R HN 0.488 nan 8.270 nan 0.000 0.431 325 N N 0.529 119.082 118.700 -0.245 0.000 2.192 325 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 325 N C 1.703 176.957 175.510 -0.426 0.000 1.013 325 N CA 0.693 53.586 53.050 -0.262 0.000 0.863 325 N CB -0.095 38.244 38.487 -0.248 0.000 0.990 325 N HN 0.051 nan 8.380 nan 0.000 0.430 326 L N 1.585 122.544 121.223 -0.441 0.000 2.072 326 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 326 L C 1.613 178.250 176.870 -0.389 0.000 1.079 326 L CA 1.553 56.052 54.840 -0.568 0.000 0.752 326 L CB -0.165 41.680 42.059 -0.357 0.000 0.906 326 L HN -0.001 nan 8.230 nan 0.000 0.436 327 R N -0.757 119.622 120.500 -0.200 0.000 2.323 327 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 327 R C 0.707 176.983 176.300 -0.040 0.000 0.988 327 R CA 0.588 56.649 56.100 -0.065 0.000 1.041 327 R CB 0.128 30.429 30.300 0.001 0.000 0.926 327 R HN 0.562 nan 8.270 nan 0.000 0.476 328 E N -1.283 118.863 120.200 -0.091 0.000 3.541 328 E HA 0.130 4.479 4.350 -0.000 0.000 0.275 328 E C 0.173 176.775 176.600 0.003 0.000 1.217 328 E CA 0.051 56.443 56.400 -0.013 0.000 1.883 328 E CB -0.190 29.503 29.700 -0.011 0.000 1.954 328 E HN 0.178 nan 8.360 nan 0.000 0.889 329 G N 1.686 110.450 108.800 -0.060 0.000 3.651 329 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.471 329 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.471 329 G C -0.235 174.765 174.900 0.167 0.000 1.612 329 G CA 0.831 45.922 45.100 -0.014 0.000 1.273 329 G HN 0.165 nan 8.290 nan 0.000 0.570 330 T N 0.894 115.524 114.554 0.125 0.000 2.907 330 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 330 T C 0.091 174.846 174.700 0.092 0.000 1.066 330 T CA 0.027 62.193 62.100 0.110 0.000 1.012 330 T CB 1.745 70.644 68.868 0.052 0.000 1.184 330 T HN 0.957 nan 8.240 nan 0.000 0.522 331 c N 0.000 118.624 118.600 0.039 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.335 56.329 0.010 0.000 1.963 331 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568