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 3h1h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPNIRKSHP LLKMINNSLI DLPAPSNISA WWNFGSLLAV CLMTQILTGL DATA SEQUENCE LLAMHYTADT SLAFSSVAHT CRNVQYGWLI RNLHANGASF FFICIFLHIG DATA SEQUENCE RGLYYGSYLY KETWNTGVIL LLTLMATAFV GYVLPWGQMS FWGATVITNL DATA SEQUENCE FSAIPYIGHT LVEWAWGGFS VDNPTLTRFF ALHFLLPFAI AGITIIHLTF DATA SEQUENCE LHESGSNNPL GISSDSDKIP FHPYYSFKDI LGLTLMLTPF LTLALFSPNL DATA SEQUENCE LGDPENFTPA NPLVTPPHIK PEWYFLFAYA ILRSIPNKLG GVLALAASVL DATA SEQUENCE ILFLIPFLHK SKQRTMTFRP LSQTLFWLLV ANLLILTWIG SQPVEHPFII DATA SEQUENCE IGQMASLSYF TILLILFPTI GTLENKMLNY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 0.791 123.619 122.820 0.014 0.000 2.479 2 A HA 0.892 5.212 4.320 -0.000 0.000 0.296 2 A C -1.585 176.009 177.584 0.015 0.000 1.121 2 A CA -0.380 51.665 52.037 0.014 0.000 0.743 2 A CB 0.391 19.401 19.000 0.017 0.000 1.323 2 A HN 0.544 nan 8.150 nan 0.000 0.415 3 P HA -0.077 nan 4.420 nan 0.000 0.208 3 P C -0.140 177.168 177.300 0.014 0.000 1.195 3 P CA 0.987 64.095 63.100 0.013 0.000 0.927 3 P CB -0.407 31.300 31.700 0.011 0.000 0.778 4 N N 0.201 118.911 118.700 0.016 0.000 2.479 4 N HA 0.051 4.791 4.740 -0.000 0.000 0.285 4 N C 1.062 176.585 175.510 0.022 0.000 1.075 4 N CA -0.462 52.598 53.050 0.016 0.000 0.967 4 N CB 1.500 39.996 38.487 0.014 0.000 1.137 4 N HN -0.116 nan 8.380 nan 0.000 0.472 5 I N 1.140 121.722 120.570 0.020 0.000 2.423 5 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 5 I C 2.388 178.528 176.117 0.039 0.000 1.151 5 I CA 0.940 62.259 61.300 0.031 0.000 1.421 5 I CB -1.034 36.968 38.000 0.004 0.000 1.079 5 I HN 0.705 nan 8.210 nan 0.000 0.431 6 R N 1.449 121.961 120.500 0.020 0.000 2.127 6 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 6 R C 2.021 178.347 176.300 0.044 0.000 1.134 6 R CA 1.451 57.565 56.100 0.022 0.000 0.975 6 R CB 0.135 30.444 30.300 0.015 0.000 0.865 6 R HN 0.394 nan 8.270 nan 0.000 0.447 7 K N -0.935 119.490 120.400 0.043 0.000 2.276 7 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 7 K C 2.154 178.782 176.600 0.046 0.000 1.052 7 K CA 0.952 57.263 56.287 0.041 0.000 0.984 7 K CB 0.328 32.846 32.500 0.030 0.000 0.836 7 K HN 0.164 nan 8.250 nan 0.000 0.490 8 S N 0.379 116.112 115.700 0.055 0.000 2.348 8 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 8 S C 0.932 175.571 174.600 0.064 0.000 1.033 8 S CA 0.342 58.572 58.200 0.050 0.000 0.974 8 S CB -0.764 62.464 63.200 0.046 0.000 0.868 8 S HN 0.326 nan 8.310 nan 0.000 0.459 9 H N 5.744 124.813 119.070 -0.000 0.000 3.195 9 H HA 0.082 4.638 4.556 -0.000 0.000 0.302 9 H C -1.439 173.888 175.328 -0.002 0.000 0.950 9 H CA -0.379 55.668 56.048 -0.001 0.000 1.398 9 H CB 0.718 30.479 29.762 -0.002 0.000 1.377 9 H HN 0.133 nan 8.280 nan 0.000 0.572 10 P HA -0.171 nan 4.420 nan 0.000 0.223 10 P C 0.869 178.114 177.300 -0.093 0.000 1.144 10 P CA 1.252 64.232 63.100 -0.199 0.000 0.783 10 P CB 0.503 32.063 31.700 -0.234 0.000 0.771 11 L N -1.735 119.493 121.223 0.008 0.000 2.433 11 L HA 0.113 4.453 4.340 -0.000 0.000 0.200 11 L C 2.764 179.766 176.870 0.219 0.000 1.059 11 L CA 0.247 55.196 54.840 0.181 0.000 0.835 11 L CB -0.683 41.520 42.059 0.241 0.000 1.076 11 L HN -0.172 nan 8.230 nan 0.000 0.481 12 L N 0.629 122.062 121.223 0.350 0.000 2.043 12 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 12 L C 2.649 179.570 176.870 0.086 0.000 1.075 12 L CA 1.566 56.472 54.840 0.111 0.000 0.752 12 L CB -0.630 41.443 42.059 0.023 0.000 0.891 12 L HN 0.328 nan 8.230 nan 0.000 0.432 13 K N 0.313 120.776 120.400 0.105 0.000 2.107 13 K HA -0.261 4.059 4.320 -0.000 0.000 0.211 13 K C 2.094 178.719 176.600 0.041 0.000 1.049 13 K CA 1.852 58.174 56.287 0.059 0.000 0.927 13 K CB -0.088 32.439 32.500 0.046 0.000 0.714 13 K HN 0.270 nan 8.250 nan 0.000 0.452 14 M N 0.290 119.916 119.600 0.043 0.000 2.077 14 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 14 M C 2.288 178.603 176.300 0.025 0.000 1.070 14 M CA 1.481 56.799 55.300 0.031 0.000 1.125 14 M CB -0.287 32.328 32.600 0.026 0.000 1.339 14 M HN 0.145 nan 8.290 nan 0.000 0.409 15 I N 0.529 121.113 120.570 0.024 0.000 2.335 15 I HA -0.320 3.850 4.170 -0.000 0.000 0.251 15 I C 2.177 178.292 176.117 -0.002 0.000 1.129 15 I CA 1.340 62.643 61.300 0.005 0.000 1.402 15 I CB -0.605 37.396 38.000 0.001 0.000 1.069 15 I HN 0.428 nan 8.210 nan 0.000 0.424 16 N N 1.534 120.241 118.700 0.012 0.000 2.092 16 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 16 N C 1.309 176.824 175.510 0.008 0.000 1.040 16 N CA 1.392 54.451 53.050 0.016 0.000 0.845 16 N CB -0.150 38.352 38.487 0.026 0.000 1.017 16 N HN 0.148 nan 8.380 nan 0.000 0.426 17 N N -0.351 118.353 118.700 0.007 0.000 2.627 17 N HA -0.043 4.697 4.740 -0.000 0.000 0.196 17 N C -0.049 175.428 175.510 -0.054 0.000 1.268 17 N CA 0.890 53.934 53.050 -0.010 0.000 0.904 17 N CB -0.011 38.480 38.487 0.007 0.000 1.016 17 N HN 0.461 nan 8.380 nan 0.000 0.448 18 S N -1.966 113.696 115.700 -0.064 0.000 2.976 18 S HA 0.307 4.777 4.470 -0.000 0.000 0.252 18 S C 0.479 174.934 174.600 -0.242 0.000 0.940 18 S CA -0.470 57.660 58.200 -0.116 0.000 1.283 18 S CB -0.055 63.227 63.200 0.136 0.000 1.194 18 S HN 0.142 nan 8.310 nan 0.000 0.662 19 L N 0.004 121.100 121.223 -0.213 0.000 4.368 19 L HA 0.482 4.821 4.340 -0.000 0.000 0.430 19 L C 0.406 177.323 176.870 0.079 0.000 1.098 19 L CA 0.256 54.919 54.840 -0.295 0.000 1.557 19 L CB 0.426 42.389 42.059 -0.159 0.000 1.638 19 L HN 0.260 nan 8.230 nan 0.000 0.622 20 I N -1.353 119.288 120.570 0.118 0.000 4.079 20 I HA 0.124 4.294 4.170 -0.000 0.000 0.276 20 I C 0.450 176.698 176.117 0.220 0.000 1.146 20 I CA 0.250 61.684 61.300 0.223 0.000 1.324 20 I CB 0.786 38.849 38.000 0.105 0.000 1.638 20 I HN -0.069 nan 8.210 nan 0.000 0.436 21 D N 1.281 121.758 120.400 0.128 0.000 2.395 21 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 21 D C 0.188 176.544 176.300 0.092 0.000 1.110 21 D CA -0.084 53.981 54.000 0.108 0.000 0.835 21 D CB 0.533 41.373 40.800 0.067 0.000 0.965 21 D HN -0.056 nan 8.370 nan 0.000 0.505 22 L N 1.823 123.099 121.223 0.089 0.000 2.513 22 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 22 L C -2.491 174.443 176.870 0.107 0.000 1.187 22 L CA -1.535 53.321 54.840 0.027 0.000 0.895 22 L CB 0.275 42.277 42.059 -0.094 0.000 1.147 22 L HN -0.226 nan 8.230 nan 0.000 0.483 23 P HA 0.281 nan 4.420 nan 0.000 0.270 23 P C -1.251 176.104 177.300 0.092 0.000 1.242 23 P CA 0.075 63.223 63.100 0.079 0.000 0.768 23 P CB 0.775 32.497 31.700 0.037 0.000 0.820 24 A N 5.905 128.822 122.820 0.161 0.000 2.350 24 A HA 0.742 5.062 4.320 -0.000 0.000 0.324 24 A C -2.643 174.999 177.584 0.098 0.000 1.118 24 A CA -2.233 49.884 52.037 0.133 0.000 0.783 24 A CB 0.671 19.830 19.000 0.265 0.000 1.236 24 A HN 0.270 nan 8.150 nan 0.000 0.457 25 P HA 0.084 nan 4.420 nan 0.000 0.270 25 P C 0.872 178.174 177.300 0.004 0.000 1.223 25 P CA 0.214 63.287 63.100 -0.046 0.000 0.785 25 P CB 0.730 32.343 31.700 -0.146 0.000 0.923 26 S N 0.111 115.789 115.700 -0.036 0.000 2.478 26 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 26 S C 1.052 175.608 174.600 -0.073 0.000 1.008 26 S CA 0.348 58.510 58.200 -0.064 0.000 0.928 26 S CB -0.770 62.353 63.200 -0.128 0.000 0.781 26 S HN 0.567 nan 8.310 nan 0.000 0.518 27 N N 2.425 121.058 118.700 -0.111 0.000 2.320 27 N HA 0.127 4.867 4.740 -0.000 0.000 0.237 27 N C 0.273 175.632 175.510 -0.252 0.000 1.129 27 N CA -0.495 52.470 53.050 -0.141 0.000 0.854 27 N CB -0.503 37.912 38.487 -0.120 0.000 1.083 27 N HN 0.681 nan 8.380 nan 0.000 0.504 28 I N -0.622 119.753 120.570 -0.325 0.000 2.575 28 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 28 I C 0.622 176.572 176.117 -0.279 0.000 1.085 28 I CA -0.836 60.075 61.300 -0.649 0.000 1.403 28 I CB 0.930 38.341 38.000 -0.981 0.000 1.409 28 I HN 0.027 nan 8.210 nan 0.000 0.557 29 S N 4.086 119.656 115.700 -0.217 0.000 2.690 29 S HA 0.613 5.082 4.470 -0.000 0.000 0.285 29 S C 1.245 175.926 174.600 0.134 0.000 1.135 29 S CA -0.272 57.956 58.200 0.047 0.000 1.020 29 S CB 1.343 64.647 63.200 0.174 0.000 1.159 29 S HN 0.861 nan 8.310 nan 0.000 0.534 30 A N -0.455 122.358 122.820 -0.013 0.000 2.024 30 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 30 A C 1.656 179.117 177.584 -0.206 0.000 1.164 30 A CA 1.188 53.111 52.037 -0.189 0.000 0.643 30 A CB -1.318 17.462 19.000 -0.367 0.000 0.806 30 A HN 0.894 nan 8.150 nan 0.000 0.451 31 W N -1.408 120.070 121.300 0.296 0.000 2.468 31 W HA -0.086 4.574 4.660 -0.000 0.000 0.262 31 W C 1.873 178.533 176.519 0.235 0.000 1.241 31 W CA -0.082 57.475 57.345 0.354 0.000 1.232 31 W CB -0.230 29.410 29.460 0.298 0.000 1.124 31 W HN 0.464 nan 8.180 nan 0.000 0.597 32 W N 0.111 121.466 121.300 0.093 0.000 3.139 32 W HA -0.037 4.623 4.660 -0.000 0.000 0.260 32 W C 0.856 177.371 176.519 -0.008 0.000 1.312 32 W CA 0.213 57.596 57.345 0.064 0.000 1.606 32 W CB -0.394 29.046 29.460 -0.033 0.000 1.118 32 W HN -0.080 nan 8.180 nan 0.000 0.675 33 N N 0.306 118.978 118.700 -0.047 0.000 2.512 33 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 33 N C 1.085 176.404 175.510 -0.318 0.000 1.073 33 N CA 1.018 53.935 53.050 -0.223 0.000 0.911 33 N CB -0.717 37.523 38.487 -0.413 0.000 0.964 33 N HN -0.014 nan 8.380 nan 0.000 0.447 34 F N 0.184 120.200 119.950 0.110 0.000 2.325 34 F HA 0.125 4.652 4.527 -0.000 0.000 0.299 34 F C 2.403 178.142 175.800 -0.102 0.000 1.090 34 F CA 0.559 58.577 58.000 0.030 0.000 1.392 34 F CB -0.946 38.128 39.000 0.123 0.000 1.053 34 F HN 0.045 nan 8.300 nan 0.000 0.521 35 G N 0.154 109.021 108.800 0.112 0.000 2.480 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 35 G C 1.848 176.718 174.900 -0.050 0.000 1.200 35 G CA 1.400 46.481 45.100 -0.031 0.000 0.782 35 G HN 0.430 nan 8.290 nan 0.000 0.554 36 S N 0.824 116.540 115.700 0.027 0.000 2.370 36 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 36 S C 2.379 176.958 174.600 -0.035 0.000 1.033 36 S CA 1.320 59.534 58.200 0.024 0.000 1.011 36 S CB -0.501 62.755 63.200 0.092 0.000 0.852 36 S HN 0.290 nan 8.310 nan 0.000 0.457 37 L N 0.862 122.057 121.223 -0.046 0.000 2.017 37 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 37 L C 2.718 179.479 176.870 -0.181 0.000 1.073 37 L CA 1.210 56.023 54.840 -0.044 0.000 0.745 37 L CB -0.742 41.318 42.059 0.002 0.000 0.894 37 L HN 0.300 nan 8.230 nan 0.000 0.432 38 L N -0.318 120.735 121.223 -0.285 0.000 2.043 38 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 38 L C 2.900 179.500 176.870 -0.449 0.000 1.075 38 L CA 1.318 55.843 54.840 -0.525 0.000 0.752 38 L CB -0.753 41.008 42.059 -0.497 0.000 0.891 38 L HN 0.284 nan 8.230 nan 0.000 0.432 39 A N -0.276 122.400 122.820 -0.240 0.000 1.858 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 39 A C 2.307 179.808 177.584 -0.139 0.000 1.190 39 A CA 1.950 53.898 52.037 -0.149 0.000 0.617 39 A CB -0.916 18.040 19.000 -0.074 0.000 0.827 39 A HN 0.185 nan 8.150 nan 0.000 0.443 40 V N -0.975 118.871 119.914 -0.113 0.000 2.287 40 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 40 V C 2.666 178.690 176.094 -0.117 0.000 1.053 40 V CA 1.910 64.162 62.300 -0.080 0.000 1.027 40 V CB -1.344 30.455 31.823 -0.040 0.000 0.646 40 V HN 0.772 nan 8.190 nan 0.000 0.447 41 C N -0.318 118.860 119.300 -0.202 0.000 2.385 41 C HA -0.224 4.236 4.460 -0.000 0.000 0.275 41 C C 2.683 177.550 174.990 -0.206 0.000 1.207 41 C CA 1.803 60.645 59.018 -0.295 0.000 1.760 41 C CB -1.061 26.253 27.740 -0.711 0.000 2.051 41 C HN 0.612 nan 8.230 nan 0.000 0.467 42 L N 0.497 121.590 121.223 -0.216 0.000 1.994 42 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 42 L C 2.392 179.255 176.870 -0.011 0.000 1.071 42 L CA 2.246 57.123 54.840 0.062 0.000 0.745 42 L CB -0.834 41.242 42.059 0.029 0.000 0.892 42 L HN 0.349 nan 8.230 nan 0.000 0.431 43 M N -1.302 118.268 119.600 -0.050 0.000 2.202 43 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 43 M C 1.962 178.245 176.300 -0.029 0.000 1.063 43 M CA 2.246 57.519 55.300 -0.046 0.000 1.097 43 M CB -0.540 32.037 32.600 -0.039 0.000 1.382 43 M HN 0.308 nan 8.290 nan 0.000 0.413 44 T N -0.548 113.997 114.554 -0.015 0.000 2.812 44 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 44 T C 1.874 176.613 174.700 0.065 0.000 1.042 44 T CA 0.859 62.969 62.100 0.016 0.000 1.140 44 T CB -0.058 68.817 68.868 0.012 0.000 0.870 44 T HN 0.320 nan 8.240 nan 0.000 0.445 45 Q N 0.772 120.625 119.800 0.089 0.000 2.020 45 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 45 Q C 2.452 178.510 176.000 0.096 0.000 0.982 45 Q CA 1.282 57.185 55.803 0.167 0.000 0.838 45 Q CB -0.668 28.144 28.738 0.124 0.000 0.899 45 Q HN 0.538 nan 8.270 nan 0.000 0.423 46 I N 0.423 120.957 120.570 -0.059 0.000 2.194 46 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 46 I C 2.302 178.350 176.117 -0.115 0.000 1.093 46 I CA 0.734 61.923 61.300 -0.186 0.000 1.355 46 I CB -0.331 37.505 38.000 -0.274 0.000 1.046 46 I HN 0.149 nan 8.210 nan 0.000 0.413 47 L N 0.703 121.895 121.223 -0.051 0.000 1.988 47 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 47 L C 2.870 179.713 176.870 -0.044 0.000 1.071 47 L CA 2.665 57.486 54.840 -0.033 0.000 0.744 47 L CB -1.052 40.999 42.059 -0.014 0.000 0.893 47 L HN 0.451 nan 8.230 nan 0.000 0.433 48 T N -3.274 111.273 114.554 -0.012 0.000 2.759 48 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 48 T C 1.969 176.537 174.700 -0.221 0.000 1.042 48 T CA 1.084 63.165 62.100 -0.031 0.000 1.140 48 T CB -1.525 67.407 68.868 0.107 0.000 0.864 48 T HN 0.407 nan 8.240 nan 0.000 0.455 49 G N 1.803 110.394 108.800 -0.348 0.000 2.459 49 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 49 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 49 G C 1.549 176.249 174.900 -0.334 0.000 1.183 49 G CA 0.939 45.677 45.100 -0.603 0.000 0.776 49 G HN 0.520 nan 8.290 nan 0.000 0.552 50 L N -0.072 121.007 121.223 -0.240 0.000 1.971 50 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 50 L C 2.989 179.831 176.870 -0.048 0.000 1.072 50 L CA 0.921 55.674 54.840 -0.145 0.000 0.758 50 L CB -0.519 41.509 42.059 -0.053 0.000 0.889 50 L HN 0.190 nan 8.230 nan 0.000 0.433 51 L N -0.611 120.590 121.223 -0.036 0.000 2.089 51 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 51 L C 2.484 179.407 176.870 0.088 0.000 1.079 51 L CA 1.414 56.270 54.840 0.027 0.000 0.758 51 L CB -0.420 41.651 42.059 0.020 0.000 0.891 51 L HN 0.335 nan 8.230 nan 0.000 0.433 52 L N -1.186 120.044 121.223 0.011 0.000 2.179 52 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 52 L C 2.768 179.728 176.870 0.149 0.000 1.096 52 L CA 0.809 55.692 54.840 0.072 0.000 0.779 52 L CB -0.628 41.397 42.059 -0.058 0.000 0.922 52 L HN 0.218 nan 8.230 nan 0.000 0.443 53 A N -0.075 122.816 122.820 0.118 0.000 2.019 53 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 53 A C 2.073 179.802 177.584 0.243 0.000 1.164 53 A CA 1.165 53.378 52.037 0.294 0.000 0.644 53 A CB -0.433 18.759 19.000 0.321 0.000 0.805 53 A HN 0.388 nan 8.150 nan 0.000 0.449 54 M N -1.071 118.582 119.600 0.089 0.000 2.691 54 M HA 0.042 4.522 4.480 -0.000 0.000 0.227 54 M C 0.452 176.537 176.300 -0.359 0.000 1.120 54 M CA 0.830 56.065 55.300 -0.109 0.000 1.034 54 M CB -0.298 32.178 32.600 -0.206 0.000 1.675 54 M HN 0.586 nan 8.290 nan 0.000 0.514 55 H N -3.360 115.787 119.070 0.128 0.000 3.726 55 H HA 0.145 4.701 4.556 -0.000 0.000 0.262 55 H C -0.593 174.796 175.328 0.102 0.000 1.181 55 H CA -0.440 55.672 56.048 0.108 0.000 1.143 55 H CB 0.759 30.604 29.762 0.137 0.000 1.627 55 H HN 0.219 nan 8.280 nan 0.000 0.750 56 Y N 1.753 122.083 120.300 0.051 0.000 2.316 56 Y HA 0.467 5.017 4.550 -0.000 0.000 0.324 56 Y C -0.305 175.484 175.900 -0.186 0.000 1.267 56 Y CA -0.124 57.939 58.100 -0.062 0.000 1.311 56 Y CB 1.198 39.613 38.460 -0.074 0.000 1.267 56 Y HN -0.119 nan 8.280 nan 0.000 0.516 57 T N 4.573 118.500 114.554 -1.045 0.000 2.881 57 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 57 T C -0.925 173.010 174.700 -1.274 0.000 0.990 57 T CA -0.497 61.077 62.100 -0.876 0.000 0.976 57 T CB 0.921 69.484 68.868 -0.508 0.000 0.970 57 T HN 0.766 nan 8.240 nan 0.000 0.438 58 A N 3.336 125.599 122.820 -0.928 0.000 2.923 58 A HA 0.598 4.918 4.320 -0.000 0.000 0.306 58 A C -0.226 177.097 177.584 -0.434 0.000 1.542 58 A CA -0.257 51.399 52.037 -0.634 0.000 1.225 58 A CB -0.486 18.314 19.000 -0.332 0.000 1.147 58 A HN 0.799 nan 8.150 nan 0.000 0.542 59 D N 0.437 120.556 120.400 -0.467 0.000 2.966 59 D HA 0.295 4.935 4.640 -0.000 0.000 0.222 59 D C 1.367 177.393 176.300 -0.456 0.000 1.292 59 D CA 0.341 54.102 54.000 -0.398 0.000 0.907 59 D CB 1.340 41.958 40.800 -0.303 0.000 1.621 59 D HN 0.257 nan 8.370 nan 0.000 0.557 60 T N -0.070 114.143 114.554 -0.568 0.000 2.714 60 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 60 T C 1.758 176.287 174.700 -0.285 0.000 1.036 60 T CA 1.817 63.526 62.100 -0.652 0.000 1.148 60 T CB -0.481 68.108 68.868 -0.464 0.000 0.856 60 T HN 0.353 nan 8.240 nan 0.000 0.462 61 S N 0.581 116.156 115.700 -0.209 0.000 2.562 61 S HA 0.274 4.744 4.470 -0.000 0.000 0.221 61 S C 1.580 176.121 174.600 -0.098 0.000 0.975 61 S CA 0.124 58.254 58.200 -0.117 0.000 0.918 61 S CB -0.397 62.739 63.200 -0.107 0.000 0.772 61 S HN 0.609 nan 8.310 nan 0.000 0.531 62 L N -0.733 120.399 121.223 -0.152 0.000 3.076 62 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 62 L C 2.491 179.269 176.870 -0.154 0.000 1.152 62 L CA 0.464 55.219 54.840 -0.142 0.000 0.996 62 L CB -0.442 41.495 42.059 -0.203 0.000 1.453 62 L HN 0.262 nan 8.230 nan 0.000 0.571 63 A N 1.168 123.869 122.820 -0.198 0.000 1.859 63 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 63 A C 2.058 179.694 177.584 0.088 0.000 1.209 63 A CA 2.186 54.136 52.037 -0.144 0.000 0.639 63 A CB -1.001 17.967 19.000 -0.052 0.000 0.835 63 A HN 0.364 nan 8.150 nan 0.000 0.450 64 F N 1.841 121.844 119.950 0.087 0.000 2.087 64 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 64 F C 2.782 178.621 175.800 0.064 0.000 1.100 64 F CA 2.583 60.645 58.000 0.103 0.000 1.226 64 F CB -0.229 38.836 39.000 0.108 0.000 0.983 64 F HN 0.326 nan 8.300 nan 0.000 0.479 65 S N -0.869 114.932 115.700 0.168 0.000 2.461 65 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 65 S C 2.099 176.710 174.600 0.018 0.000 1.005 65 S CA 0.639 58.894 58.200 0.092 0.000 0.942 65 S CB -0.942 62.344 63.200 0.143 0.000 0.776 65 S HN 0.530 nan 8.310 nan 0.000 0.514 66 S N 1.819 117.502 115.700 -0.028 0.000 2.368 66 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 66 S C 1.807 176.456 174.600 0.081 0.000 1.029 66 S CA 0.999 59.176 58.200 -0.037 0.000 0.988 66 S CB -1.069 62.035 63.200 -0.160 0.000 0.838 66 S HN 0.350 nan 8.310 nan 0.000 0.462 67 V N 2.583 122.529 119.914 0.054 0.000 2.343 67 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 67 V C 3.140 179.205 176.094 -0.049 0.000 1.051 67 V CA 1.662 63.978 62.300 0.027 0.000 1.036 67 V CB -1.471 30.314 31.823 -0.064 0.000 0.654 67 V HN 0.675 nan 8.190 nan 0.000 0.451 68 A N -0.233 122.504 122.820 -0.139 0.000 1.873 68 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 68 A C 2.273 179.867 177.584 0.017 0.000 1.186 68 A CA 1.832 53.805 52.037 -0.107 0.000 0.616 68 A CB -0.918 18.004 19.000 -0.131 0.000 0.823 68 A HN 0.719 nan 8.150 nan 0.000 0.442 69 H N 0.324 119.369 119.070 -0.041 0.000 2.422 69 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 69 H C 1.771 177.075 175.328 -0.039 0.000 1.098 69 H CA 2.107 58.141 56.048 -0.023 0.000 1.315 69 H CB -0.597 29.157 29.762 -0.013 0.000 1.382 69 H HN 0.374 nan 8.280 nan 0.000 0.523 70 T N 0.339 114.960 114.554 0.111 0.000 2.674 70 T HA -0.139 4.210 4.350 -0.000 0.000 0.265 70 T C 2.484 177.137 174.700 -0.078 0.000 1.039 70 T CA 1.592 63.681 62.100 -0.017 0.000 1.150 70 T CB -0.718 68.184 68.868 0.057 0.000 0.864 70 T HN 0.490 nan 8.240 nan 0.000 0.427 71 C N 1.031 120.329 119.300 -0.004 0.000 2.435 71 C HA 0.062 4.521 4.460 -0.000 0.000 0.279 71 C C 2.862 177.884 174.990 0.055 0.000 1.321 71 C CA 0.358 59.419 59.018 0.071 0.000 1.752 71 C CB -1.005 26.791 27.740 0.092 0.000 1.959 71 C HN 0.495 nan 8.230 nan 0.000 0.500 72 R N 0.622 121.102 120.500 -0.033 0.000 2.100 72 R HA 0.031 4.371 4.340 -0.000 0.000 0.220 72 R C 1.552 177.776 176.300 -0.126 0.000 1.091 72 R CA 0.926 56.991 56.100 -0.059 0.000 0.986 72 R CB -0.024 30.246 30.300 -0.051 0.000 0.888 72 R HN 0.582 nan 8.270 nan 0.000 0.444 73 N N -0.622 117.921 118.700 -0.262 0.000 2.397 73 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 73 N C -0.183 175.174 175.510 -0.254 0.000 1.099 73 N CA 0.216 53.090 53.050 -0.294 0.000 0.876 73 N CB 0.840 39.039 38.487 -0.479 0.000 1.143 73 N HN -0.122 nan 8.380 nan 0.000 0.468 74 V N 3.834 123.574 119.914 -0.289 0.000 2.470 74 V HA 0.065 4.185 4.120 -0.000 0.000 0.276 74 V C 0.451 176.438 176.094 -0.177 0.000 1.040 74 V CA -0.595 61.545 62.300 -0.266 0.000 1.008 74 V CB 0.788 32.336 31.823 -0.459 0.000 0.990 74 V HN 0.132 nan 8.190 nan 0.000 0.477 75 Q N 4.913 124.626 119.800 -0.145 0.000 2.478 75 Q HA -0.081 4.259 4.340 -0.000 0.000 0.323 75 Q C 0.255 176.142 176.000 -0.188 0.000 1.087 75 Q CA 0.708 56.384 55.803 -0.211 0.000 1.056 75 Q CB -0.521 28.165 28.738 -0.086 0.000 1.018 75 Q HN 0.853 nan 8.270 nan 0.000 0.387 76 Y N -0.324 119.891 120.300 -0.142 0.000 4.668 76 Y HA -0.340 4.210 4.550 -0.000 0.000 0.234 76 Y C 1.567 177.189 175.900 -0.463 0.000 1.056 76 Y CA 0.442 58.276 58.100 -0.443 0.000 2.025 76 Y CB -1.787 36.468 38.460 -0.343 0.000 1.613 76 Y HN 0.764 nan 8.280 nan 0.000 0.653 77 G N 1.012 109.703 108.800 -0.183 0.000 2.459 77 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 77 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 77 G C 1.375 176.233 174.900 -0.070 0.000 1.183 77 G CA 1.200 46.231 45.100 -0.114 0.000 0.776 77 G HN 0.800 nan 8.290 nan 0.000 0.552 78 W N 0.756 122.045 121.300 -0.019 0.000 2.321 78 W HA -0.141 4.519 4.660 -0.000 0.000 0.306 78 W C 1.819 178.360 176.519 0.036 0.000 1.217 78 W CA 1.041 58.389 57.345 0.005 0.000 1.257 78 W CB -1.197 28.258 29.460 -0.009 0.000 1.145 78 W HN 0.208 nan 8.180 nan 0.000 0.509 79 L N 1.670 122.308 121.223 -0.974 0.000 2.027 79 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 79 L C 2.609 179.286 176.870 -0.322 0.000 1.074 79 L CA 1.818 56.096 54.840 -0.937 0.000 0.745 79 L CB -1.093 40.171 42.059 -1.324 0.000 0.898 79 L HN -0.046 nan 8.230 nan 0.000 0.433 80 I N -0.845 119.578 120.570 -0.244 0.000 2.179 80 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 80 I C 2.686 178.818 176.117 0.026 0.000 1.088 80 I CA 0.994 62.243 61.300 -0.084 0.000 1.357 80 I CB -0.501 37.464 38.000 -0.058 0.000 1.051 80 I HN 0.304 nan 8.210 nan 0.000 0.409 81 R N 1.602 122.128 120.500 0.044 0.000 2.094 81 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 81 R C 1.805 178.208 176.300 0.170 0.000 1.137 81 R CA 2.087 58.259 56.100 0.120 0.000 0.943 81 R CB -1.072 29.296 30.300 0.114 0.000 0.850 81 R HN 0.518 nan 8.270 nan 0.000 0.433 82 N N 0.143 118.937 118.700 0.156 0.000 2.013 82 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 82 N C 2.077 177.685 175.510 0.164 0.000 1.051 82 N CA 1.504 54.660 53.050 0.177 0.000 0.851 82 N CB -0.251 38.351 38.487 0.193 0.000 1.044 82 N HN 0.110 nan 8.380 nan 0.000 0.422 83 L N 0.371 121.644 121.223 0.085 0.000 2.034 83 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 83 L C 2.541 179.591 176.870 0.300 0.000 1.077 83 L CA 1.524 56.436 54.840 0.119 0.000 0.769 83 L CB -0.698 41.377 42.059 0.028 0.000 0.890 83 L HN 0.370 nan 8.230 nan 0.000 0.435 84 H N -0.429 118.731 119.070 0.151 0.000 2.293 84 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 84 H C 2.099 177.552 175.328 0.209 0.000 1.082 84 H CA 1.685 57.828 56.048 0.158 0.000 1.308 84 H CB -0.067 29.758 29.762 0.106 0.000 1.375 84 H HN 0.313 nan 8.280 nan 0.000 0.495 85 A N 0.397 123.346 122.820 0.215 0.000 1.851 85 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 85 A C 2.249 179.984 177.584 0.251 0.000 1.195 85 A CA 2.068 54.222 52.037 0.194 0.000 0.622 85 A CB -0.859 18.283 19.000 0.237 0.000 0.831 85 A HN 0.680 nan 8.150 nan 0.000 0.444 86 N N -0.233 118.669 118.700 0.337 0.000 2.309 86 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 86 N C 1.716 177.519 175.510 0.489 0.000 1.018 86 N CA 0.966 54.296 53.050 0.467 0.000 0.876 86 N CB -0.311 38.498 38.487 0.537 0.000 0.972 86 N HN 0.502 nan 8.380 nan 0.000 0.434 87 G N 0.606 109.658 108.800 0.419 0.000 2.450 87 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 87 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 87 G C 1.566 176.533 174.900 0.112 0.000 1.130 87 G CA 0.892 46.058 45.100 0.109 0.000 0.760 87 G HN 0.398 nan 8.290 nan 0.000 0.557 88 A N 0.624 123.512 122.820 0.114 0.000 1.933 88 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 88 A C 2.710 180.418 177.584 0.205 0.000 1.175 88 A CA 2.238 54.322 52.037 0.078 0.000 0.628 88 A CB -0.515 18.515 19.000 0.050 0.000 0.814 88 A HN 0.317 nan 8.150 nan 0.000 0.444 89 S N -1.327 114.591 115.700 0.364 0.000 2.357 89 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 89 S C 1.634 176.521 174.600 0.479 0.000 1.031 89 S CA 1.185 59.735 58.200 0.584 0.000 0.982 89 S CB -0.502 63.175 63.200 0.795 0.000 0.853 89 S HN 0.619 nan 8.310 nan 0.000 0.458 90 F N 1.517 121.536 119.950 0.116 0.000 2.161 90 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 90 F C 1.784 177.547 175.800 -0.061 0.000 1.089 90 F CA 1.065 59.018 58.000 -0.078 0.000 1.282 90 F CB -0.345 38.303 39.000 -0.587 0.000 1.010 90 F HN 0.152 nan 8.300 nan 0.000 0.485 91 F N 0.031 119.935 119.950 -0.078 0.000 2.046 91 F HA -0.207 4.319 4.527 -0.000 0.000 0.297 91 F C 2.133 177.629 175.800 -0.506 0.000 1.123 91 F CA 1.938 59.742 58.000 -0.327 0.000 1.199 91 F CB -1.130 37.603 39.000 -0.445 0.000 0.972 91 F HN -0.040 nan 8.300 nan 0.000 0.474 92 F N 0.184 120.006 119.950 -0.214 0.000 2.095 92 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 92 F C 2.451 178.010 175.800 -0.402 0.000 1.104 92 F CA 1.552 59.178 58.000 -0.623 0.000 1.232 92 F CB -0.824 37.614 39.000 -0.938 0.000 0.987 92 F HN -0.066 nan 8.300 nan 0.000 0.475 93 I N -0.839 119.881 120.570 0.250 0.000 2.113 93 I HA -0.427 3.743 4.170 -0.000 0.000 0.242 93 I C 2.514 178.586 176.117 -0.076 0.000 1.064 93 I CA 1.459 62.919 61.300 0.268 0.000 1.320 93 I CB -0.802 37.289 38.000 0.151 0.000 1.028 93 I HN 0.273 nan 8.210 nan 0.000 0.406 94 C N 0.403 119.517 119.300 -0.311 0.000 2.413 94 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 94 C C 2.799 177.608 174.990 -0.302 0.000 1.236 94 C CA 0.717 59.508 59.018 -0.378 0.000 1.735 94 C CB -0.767 26.699 27.740 -0.456 0.000 2.031 94 C HN 0.502 nan 8.230 nan 0.000 0.474 95 I N -0.034 120.338 120.570 -0.330 0.000 2.335 95 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 95 I C 2.004 178.024 176.117 -0.161 0.000 1.129 95 I CA 1.758 62.886 61.300 -0.287 0.000 1.402 95 I CB -0.188 37.547 38.000 -0.441 0.000 1.069 95 I HN 0.204 nan 8.210 nan 0.000 0.424 96 F N 0.553 120.468 119.950 -0.058 0.000 2.234 96 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 96 F C 2.181 177.924 175.800 -0.095 0.000 1.087 96 F CA 1.134 59.101 58.000 -0.054 0.000 1.340 96 F CB -0.879 38.124 39.000 0.006 0.000 1.031 96 F HN 0.023 nan 8.300 nan 0.000 0.500 97 L N -1.313 119.888 121.223 -0.038 0.000 2.072 97 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 97 L C 2.490 179.298 176.870 -0.104 0.000 1.079 97 L CA 1.371 56.090 54.840 -0.202 0.000 0.752 97 L CB -0.890 40.682 42.059 -0.811 0.000 0.906 97 L HN 0.129 nan 8.230 nan 0.000 0.436 98 H N 0.743 119.693 119.070 -0.200 0.000 2.289 98 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 98 H C 2.198 177.531 175.328 0.009 0.000 1.091 98 H CA 2.120 58.159 56.048 -0.015 0.000 1.274 98 H CB -0.079 29.672 29.762 -0.018 0.000 1.364 98 H HN 0.144 nan 8.280 nan 0.000 0.490 99 I N -0.308 120.291 120.570 0.048 0.000 2.127 99 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 99 I C 2.795 178.972 176.117 0.099 0.000 1.075 99 I CA 1.300 62.617 61.300 0.029 0.000 1.334 99 I CB -0.963 37.064 38.000 0.045 0.000 1.040 99 I HN 0.496 nan 8.210 nan 0.000 0.405 100 G N 1.156 110.008 108.800 0.086 0.000 2.599 100 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 100 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 100 G C 1.787 176.720 174.900 0.055 0.000 1.193 100 G CA 0.979 46.149 45.100 0.117 0.000 0.778 100 G HN 0.211 nan 8.290 nan 0.000 0.589 101 R N 1.356 121.833 120.500 -0.039 0.000 2.113 101 R HA -0.113 4.227 4.340 -0.000 0.000 0.244 101 R C 2.724 179.004 176.300 -0.033 0.000 1.142 101 R CA 2.338 58.396 56.100 -0.069 0.000 0.953 101 R CB -1.438 28.816 30.300 -0.077 0.000 0.860 101 R HN 0.325 nan 8.270 nan 0.000 0.438 102 G N 1.474 110.249 108.800 -0.042 0.000 2.446 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 102 G C 1.526 176.471 174.900 0.075 0.000 1.168 102 G CA 0.853 45.985 45.100 0.053 0.000 0.771 102 G HN 0.376 nan 8.290 nan 0.000 0.551 103 L N -0.552 120.779 121.223 0.181 0.000 1.994 103 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 103 L C 2.530 179.338 176.870 -0.104 0.000 1.071 103 L CA 1.911 56.841 54.840 0.149 0.000 0.745 103 L CB -0.906 41.288 42.059 0.225 0.000 0.892 103 L HN 0.344 nan 8.230 nan 0.000 0.431 104 Y N -1.347 118.634 120.300 -0.531 0.000 2.333 104 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 104 Y C 1.094 176.466 175.900 -0.879 0.000 1.144 104 Y CA 1.593 59.062 58.100 -1.051 0.000 1.228 104 Y CB -0.071 37.403 38.460 -1.643 0.000 0.985 104 Y HN 0.329 nan 8.280 nan 0.000 0.542 105 Y N -0.521 119.621 120.300 -0.263 0.000 2.636 105 Y HA 0.328 4.878 4.550 -0.000 0.000 0.260 105 Y C 1.477 177.129 175.900 -0.414 0.000 1.177 105 Y CA -0.113 57.841 58.100 -0.242 0.000 1.209 105 Y CB 0.453 38.911 38.460 -0.002 0.000 1.166 105 Y HN 0.089 nan 8.280 nan 0.000 0.531 106 G N 0.258 108.735 108.800 -0.538 0.000 2.341 106 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 106 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 106 G C 1.034 175.199 174.900 -1.225 0.000 1.021 106 G CA 0.831 45.188 45.100 -1.240 0.000 0.905 106 G HN 0.426 nan 8.290 nan 0.000 0.508 107 S N -0.653 114.558 115.700 -0.814 0.000 2.428 107 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 107 S C 1.979 176.220 174.600 -0.598 0.000 1.014 107 S CA 1.653 59.502 58.200 -0.584 0.000 0.957 107 S CB -0.363 62.698 63.200 -0.232 0.000 0.784 107 S HN 0.954 nan 8.310 nan 0.000 0.499 108 Y N 1.400 121.367 120.300 -0.556 0.000 2.446 108 Y HA 0.028 4.578 4.550 -0.000 0.000 0.287 108 Y C 1.541 177.082 175.900 -0.598 0.000 1.159 108 Y CA 0.167 57.709 58.100 -0.930 0.000 1.297 108 Y CB -1.205 35.989 38.460 -2.109 0.000 0.974 108 Y HN 0.132 nan 8.280 nan 0.000 0.557 109 L N -0.644 120.172 121.223 -0.679 0.000 2.450 109 L HA -0.175 4.165 4.340 -0.000 0.000 0.224 109 L C 0.469 177.251 176.870 -0.146 0.000 1.149 109 L CA 0.729 55.319 54.840 -0.418 0.000 0.816 109 L CB -0.524 41.186 42.059 -0.582 0.000 0.932 109 L HN 0.273 nan 8.230 nan 0.000 0.449 110 Y N 0.773 120.987 120.300 -0.144 0.000 2.930 110 Y HA 0.078 4.628 4.550 -0.000 0.000 0.386 110 Y C 1.465 177.365 175.900 -0.001 0.000 1.185 110 Y CA -1.106 56.966 58.100 -0.047 0.000 1.922 110 Y CB -1.054 37.402 38.460 -0.007 0.000 2.006 110 Y HN 0.064 nan 8.280 nan 0.000 0.431 111 K N 0.216 120.680 120.400 0.106 0.000 2.067 111 K HA -0.366 3.954 4.320 -0.000 0.000 0.226 111 K C 1.455 178.106 176.600 0.084 0.000 1.046 111 K CA 2.730 59.062 56.287 0.076 0.000 0.967 111 K CB -0.028 32.477 32.500 0.009 0.000 0.749 111 K HN 0.442 nan 8.250 nan 0.000 0.456 112 E N -0.119 120.016 120.200 -0.108 0.000 2.110 112 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 112 E C 2.095 178.470 176.600 -0.375 0.000 0.988 112 E CA 1.693 57.801 56.400 -0.486 0.000 0.804 112 E CB -0.308 28.659 29.700 -1.222 0.000 0.745 112 E HN 0.300 nan 8.360 nan 0.000 0.458 113 T N 0.597 115.096 114.554 -0.091 0.000 2.708 113 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 113 T C 1.242 176.084 174.700 0.237 0.000 1.037 113 T CA 1.149 63.283 62.100 0.058 0.000 1.146 113 T CB -0.382 68.517 68.868 0.052 0.000 0.865 113 T HN 0.398 nan 8.240 nan 0.000 0.435 114 W N 2.758 124.103 121.300 0.075 0.000 2.332 114 W HA -0.185 4.475 4.660 -0.000 0.000 0.321 114 W C 1.873 178.452 176.519 0.101 0.000 1.219 114 W CA 1.231 58.638 57.345 0.103 0.000 1.277 114 W CB -0.557 28.945 29.460 0.071 0.000 1.161 114 W HN 0.231 nan 8.180 nan 0.000 0.476 115 N N 0.164 119.029 118.700 0.275 0.000 2.104 115 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 115 N C 1.792 177.399 175.510 0.162 0.000 1.024 115 N CA 3.018 56.235 53.050 0.278 0.000 0.853 115 N CB -1.108 37.564 38.487 0.309 0.000 1.008 115 N HN 0.317 nan 8.380 nan 0.000 0.424 116 T N -1.782 112.839 114.554 0.112 0.000 2.788 116 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 116 T C 2.117 176.816 174.700 -0.001 0.000 1.044 116 T CA 1.390 63.563 62.100 0.121 0.000 1.139 116 T CB -0.889 68.122 68.868 0.239 0.000 0.867 116 T HN 0.200 nan 8.240 nan 0.000 0.454 117 G N 1.577 110.362 108.800 -0.026 0.000 2.491 117 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 117 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 117 G C 1.674 176.362 174.900 -0.352 0.000 1.180 117 G CA 1.290 46.234 45.100 -0.260 0.000 0.774 117 G HN 0.511 nan 8.290 nan 0.000 0.562 118 V N 1.380 121.014 119.914 -0.466 0.000 2.332 118 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 118 V C 2.783 178.732 176.094 -0.242 0.000 1.055 118 V CA 1.644 63.628 62.300 -0.527 0.000 1.038 118 V CB -0.520 30.695 31.823 -1.013 0.000 0.651 118 V HN 0.409 nan 8.190 nan 0.000 0.450 119 I N -0.505 120.026 120.570 -0.066 0.000 2.264 119 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 119 I C 2.407 178.487 176.117 -0.061 0.000 1.111 119 I CA 1.613 62.926 61.300 0.022 0.000 1.382 119 I CB -0.318 37.734 38.000 0.087 0.000 1.060 119 I HN 0.293 nan 8.210 nan 0.000 0.418 120 L N -0.164 120.977 121.223 -0.136 0.000 2.046 120 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 120 L C 2.579 179.336 176.870 -0.187 0.000 1.077 120 L CA 0.976 55.712 54.840 -0.174 0.000 0.747 120 L CB -0.490 41.413 42.059 -0.259 0.000 0.896 120 L HN 0.281 nan 8.230 nan 0.000 0.432 121 L N -0.056 121.048 121.223 -0.199 0.000 1.989 121 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 121 L C 2.350 179.166 176.870 -0.091 0.000 1.071 121 L CA 1.799 56.530 54.840 -0.181 0.000 0.749 121 L CB -0.583 41.378 42.059 -0.164 0.000 0.890 121 L HN 0.095 nan 8.230 nan 0.000 0.431 122 L N -1.151 120.045 121.223 -0.043 0.000 2.012 122 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 122 L C 2.381 179.267 176.870 0.026 0.000 1.073 122 L CA 2.010 56.871 54.840 0.034 0.000 0.748 122 L CB -1.162 40.932 42.059 0.059 0.000 0.891 122 L HN 0.322 nan 8.230 nan 0.000 0.431 123 T N 0.288 114.829 114.554 -0.021 0.000 2.684 123 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 123 T C 1.827 176.477 174.700 -0.083 0.000 1.036 123 T CA 1.628 63.708 62.100 -0.033 0.000 1.148 123 T CB -0.363 68.473 68.868 -0.053 0.000 0.863 123 T HN 0.173 nan 8.240 nan 0.000 0.436 124 L N 0.719 121.824 121.223 -0.196 0.000 2.079 124 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 124 L C 2.260 179.031 176.870 -0.165 0.000 1.081 124 L CA 1.736 56.351 54.840 -0.376 0.000 0.752 124 L CB -0.611 41.034 42.059 -0.691 0.000 0.896 124 L HN 0.283 nan 8.230 nan 0.000 0.433 125 M N -0.937 118.690 119.600 0.046 0.000 2.067 125 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 125 M C 2.391 178.932 176.300 0.402 0.000 1.069 125 M CA 1.877 57.397 55.300 0.367 0.000 1.117 125 M CB -0.790 32.077 32.600 0.445 0.000 1.334 125 M HN 0.441 nan 8.290 nan 0.000 0.407 126 A N 0.307 123.270 122.820 0.238 0.000 1.892 126 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 126 A C 2.218 179.935 177.584 0.221 0.000 1.188 126 A CA 2.574 54.744 52.037 0.222 0.000 0.631 126 A CB -1.386 17.693 19.000 0.131 0.000 0.822 126 A HN 0.520 nan 8.150 nan 0.000 0.447 127 T N 0.322 114.952 114.554 0.128 0.000 2.652 127 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 127 T C 2.176 177.021 174.700 0.241 0.000 1.039 127 T CA 1.970 64.142 62.100 0.119 0.000 1.153 127 T CB -0.555 68.272 68.868 -0.068 0.000 0.863 127 T HN 0.650 nan 8.240 nan 0.000 0.428 128 A N 0.438 123.383 122.820 0.209 0.000 2.067 128 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 128 A C 1.947 179.781 177.584 0.418 0.000 1.158 128 A CA 0.936 53.142 52.037 0.281 0.000 0.661 128 A CB -0.770 18.385 19.000 0.260 0.000 0.801 128 A HN 0.481 nan 8.150 nan 0.000 0.452 129 F N 1.123 121.262 119.950 0.315 0.000 2.098 129 F HA -0.115 4.412 4.527 -0.000 0.000 0.294 129 F C 2.325 178.196 175.800 0.119 0.000 1.107 129 F CA 1.956 60.106 58.000 0.250 0.000 1.234 129 F CB -0.586 38.480 39.000 0.110 0.000 1.002 129 F HN 0.108 nan 8.300 nan 0.000 0.472 130 V N -0.329 119.461 119.914 -0.207 0.000 2.407 130 V HA -0.050 4.070 4.120 -0.000 0.000 0.248 130 V C 2.468 178.416 176.094 -0.244 0.000 1.055 130 V CA 1.907 63.949 62.300 -0.431 0.000 1.049 130 V CB -2.087 29.510 31.823 -0.377 0.000 0.662 130 V HN 0.403 nan 8.190 nan 0.000 0.455 131 G N -0.934 107.691 108.800 -0.292 0.000 2.476 131 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 131 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 131 G C 1.526 176.296 174.900 -0.217 0.000 1.164 131 G CA 1.309 45.947 45.100 -0.770 0.000 0.768 131 G HN 0.636 nan 8.290 nan 0.000 0.560 132 Y N 1.061 121.275 120.300 -0.143 0.000 2.483 132 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 132 Y C 2.665 178.554 175.900 -0.018 0.000 1.143 132 Y CA 0.803 58.879 58.100 -0.040 0.000 1.289 132 Y CB 0.068 38.542 38.460 0.023 0.000 0.983 132 Y HN 0.067 nan 8.280 nan 0.000 0.556 133 V N -0.370 119.510 119.914 -0.056 0.000 2.788 133 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 133 V C 2.324 178.535 176.094 0.195 0.000 1.068 133 V CA 1.159 63.484 62.300 0.043 0.000 1.090 133 V CB -0.573 31.402 31.823 0.254 0.000 0.710 133 V HN 0.367 nan 8.190 nan 0.000 0.467 134 L N 1.145 122.444 121.223 0.127 0.000 2.103 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 134 L C 0.038 177.056 176.870 0.247 0.000 1.080 134 L CA 1.857 56.796 54.840 0.164 0.000 0.764 134 L CB -1.943 40.033 42.059 -0.138 0.000 0.890 134 L HN 0.413 nan 8.230 nan 0.000 0.435 135 P HA -0.224 nan 4.420 nan 0.000 0.245 135 P C 0.260 177.756 177.300 0.326 0.000 1.212 135 P CA 0.272 63.456 63.100 0.140 0.000 0.774 135 P CB -0.171 31.503 31.700 -0.045 0.000 0.999 136 W N 0.792 122.134 121.300 0.070 0.000 6.880 136 W HA -0.152 4.508 4.660 -0.000 0.000 0.423 136 W C -0.331 176.293 176.519 0.175 0.000 1.695 136 W CA 0.471 57.877 57.345 0.103 0.000 1.126 136 W CB -1.212 28.311 29.460 0.105 0.000 2.925 136 W HN 0.007 nan 8.180 nan 0.000 1.530 137 G N 0.977 109.818 108.800 0.068 0.000 2.552 137 G HA2 0.262 4.222 3.960 -0.000 0.000 0.324 137 G HA3 0.262 4.222 3.960 -0.000 0.000 0.324 137 G C 0.490 175.361 174.900 -0.050 0.000 1.217 137 G CA -0.180 44.970 45.100 0.084 0.000 0.989 137 G HN 0.182 nan 8.290 nan 0.000 0.490 138 Q N -0.819 119.006 119.800 0.041 0.000 2.062 138 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 138 Q C 2.492 178.656 176.000 0.274 0.000 0.996 138 Q CA 1.660 57.572 55.803 0.181 0.000 0.859 138 Q CB -0.348 28.504 28.738 0.190 0.000 0.920 138 Q HN 0.532 nan 8.270 nan 0.000 0.415 139 M N 0.200 119.918 119.600 0.196 0.000 2.175 139 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 139 M C 2.061 178.441 176.300 0.134 0.000 1.063 139 M CA 1.281 56.718 55.300 0.229 0.000 1.119 139 M CB -0.376 32.399 32.600 0.292 0.000 1.377 139 M HN 0.026 nan 8.290 nan 0.000 0.415 140 S N 0.100 115.742 115.700 -0.098 0.000 2.359 140 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 140 S C 1.722 176.193 174.600 -0.215 0.000 1.038 140 S CA 1.808 59.849 58.200 -0.264 0.000 1.051 140 S CB -0.881 62.129 63.200 -0.317 0.000 0.944 140 S HN 0.610 nan 8.310 nan 0.000 0.433 141 F N 0.919 120.521 119.950 -0.580 0.000 2.046 141 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 141 F C 1.979 177.437 175.800 -0.571 0.000 1.123 141 F CA 1.481 58.959 58.000 -0.870 0.000 1.199 141 F CB -0.681 37.567 39.000 -1.253 0.000 0.972 141 F HN 0.224 nan 8.300 nan 0.000 0.474 142 W N 0.603 121.805 121.300 -0.163 0.000 2.338 142 W HA -0.062 4.598 4.660 -0.000 0.000 0.304 142 W C 2.742 179.171 176.519 -0.150 0.000 1.212 142 W CA 1.514 58.754 57.345 -0.176 0.000 1.264 142 W CB -1.239 28.222 29.460 0.002 0.000 1.142 142 W HN 0.175 nan 8.180 nan 0.000 0.512 143 G N 0.079 108.962 108.800 0.139 0.000 2.418 143 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 143 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 143 G C 1.647 176.626 174.900 0.132 0.000 1.158 143 G CA 1.486 46.671 45.100 0.142 0.000 0.771 143 G HN 0.327 nan 8.290 nan 0.000 0.545 144 A N 0.178 123.017 122.820 0.032 0.000 1.940 144 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 144 A C 2.522 180.142 177.584 0.060 0.000 1.176 144 A CA 2.508 54.608 52.037 0.105 0.000 0.631 144 A CB -0.923 18.048 19.000 -0.048 0.000 0.814 144 A HN 0.308 nan 8.150 nan 0.000 0.446 145 T N -0.489 113.918 114.554 -0.246 0.000 2.777 145 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 145 T C 1.894 176.647 174.700 0.087 0.000 1.040 145 T CA 1.624 63.605 62.100 -0.198 0.000 1.141 145 T CB -0.317 68.206 68.868 -0.576 0.000 0.868 145 T HN 0.215 nan 8.240 nan 0.000 0.444 146 V N 1.741 121.707 119.914 0.088 0.000 2.346 146 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 146 V C 2.476 178.599 176.094 0.048 0.000 1.037 146 V CA 0.933 63.299 62.300 0.111 0.000 1.029 146 V CB -0.595 31.304 31.823 0.128 0.000 0.663 146 V HN 0.369 nan 8.190 nan 0.000 0.454 147 I N 1.887 122.477 120.570 0.033 0.000 2.142 147 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 147 I C 2.891 178.844 176.117 -0.273 0.000 1.078 147 I CA 2.513 63.745 61.300 -0.115 0.000 1.343 147 I CB -2.049 35.855 38.000 -0.160 0.000 1.046 147 I HN 0.554 nan 8.210 nan 0.000 0.405 148 T N -0.909 113.586 114.554 -0.099 0.000 2.788 148 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 148 T C 1.772 176.189 174.700 -0.471 0.000 1.044 148 T CA 1.352 63.264 62.100 -0.314 0.000 1.139 148 T CB -0.598 68.365 68.868 0.159 0.000 0.867 148 T HN 0.186 nan 8.240 nan 0.000 0.454 149 N N 1.173 119.786 118.700 -0.145 0.000 2.443 149 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 149 N C 1.802 177.195 175.510 -0.194 0.000 1.037 149 N CA 0.491 53.458 53.050 -0.139 0.000 0.896 149 N CB -0.487 38.073 38.487 0.121 0.000 0.959 149 N HN 0.491 nan 8.380 nan 0.000 0.442 150 L N -0.328 120.737 121.223 -0.264 0.000 2.021 150 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 150 L C 1.949 178.799 176.870 -0.033 0.000 1.074 150 L CA 1.371 56.113 54.840 -0.163 0.000 0.760 150 L CB -0.703 41.244 42.059 -0.185 0.000 0.889 150 L HN 0.187 nan 8.230 nan 0.000 0.433 151 F N 0.060 119.943 119.950 -0.112 0.000 2.287 151 F HA -0.253 4.274 4.527 -0.000 0.000 0.301 151 F C 2.799 178.492 175.800 -0.177 0.000 1.069 151 F CA 0.582 58.507 58.000 -0.126 0.000 1.372 151 F CB -0.643 38.288 39.000 -0.114 0.000 1.056 151 F HN 0.280 nan 8.300 nan 0.000 0.523 152 S N 0.610 116.259 115.700 -0.084 0.000 2.493 152 S HA -0.180 4.290 4.470 -0.000 0.000 0.243 152 S C 1.853 176.284 174.600 -0.283 0.000 0.991 152 S CA 0.732 58.732 58.200 -0.333 0.000 0.957 152 S CB -0.523 62.427 63.200 -0.418 0.000 0.756 152 S HN 0.339 nan 8.310 nan 0.000 0.521 153 A N 1.056 123.812 122.820 -0.107 0.000 2.072 153 A HA 0.391 4.711 4.320 -0.000 0.000 0.216 153 A C 0.961 178.505 177.584 -0.067 0.000 1.156 153 A CA -0.100 51.897 52.037 -0.068 0.000 0.701 153 A CB -0.472 18.511 19.000 -0.029 0.000 0.816 153 A HN 0.583 nan 8.150 nan 0.000 0.458 154 I N 1.631 122.166 120.570 -0.057 0.000 2.683 154 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 154 I C -2.215 173.845 176.117 -0.095 0.000 1.175 154 I CA -1.506 59.749 61.300 -0.075 0.000 1.429 154 I CB 0.758 38.718 38.000 -0.067 0.000 1.371 154 I HN 0.080 nan 8.210 nan 0.000 0.569 155 P HA 0.018 nan 4.420 nan 0.000 0.268 155 P C -0.178 177.028 177.300 -0.155 0.000 1.204 155 P CA 0.411 63.344 63.100 -0.279 0.000 0.768 155 P CB 0.237 31.603 31.700 -0.558 0.000 0.842 156 Y N 0.791 121.105 120.300 0.022 0.000 2.742 156 Y HA -0.344 4.206 4.550 -0.000 0.000 0.487 156 Y C 1.502 177.420 175.900 0.031 0.000 1.079 156 Y CA 0.910 59.027 58.100 0.028 0.000 2.996 156 Y CB -1.617 36.849 38.460 0.010 0.000 0.922 156 Y HN 0.370 nan 8.280 nan 0.000 0.563 157 I N -0.541 120.130 120.570 0.169 0.000 3.861 157 I HA 0.396 4.566 4.170 -0.000 0.000 0.329 157 I C 1.687 177.834 176.117 0.051 0.000 1.321 157 I CA 0.643 61.995 61.300 0.087 0.000 1.126 157 I CB -0.245 37.777 38.000 0.037 0.000 1.018 157 I HN 0.273 nan 8.210 nan 0.000 0.407 158 G N 1.705 110.529 108.800 0.039 0.000 2.705 158 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 158 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 158 G C 1.373 176.250 174.900 -0.037 0.000 1.321 158 G CA 0.931 46.007 45.100 -0.040 0.000 0.826 158 G HN 0.452 nan 8.290 nan 0.000 0.595 159 H N 0.412 119.517 119.070 0.058 0.000 2.325 159 H HA -0.130 4.426 4.556 -0.000 0.000 0.293 159 H C 2.907 178.277 175.328 0.070 0.000 1.106 159 H CA 1.982 58.062 56.048 0.052 0.000 1.247 159 H CB -0.854 28.952 29.762 0.073 0.000 1.359 159 H HN 0.273 nan 8.280 nan 0.000 0.488 160 T N 1.678 116.352 114.554 0.200 0.000 2.652 160 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 160 T C 2.260 177.060 174.700 0.166 0.000 1.039 160 T CA 1.316 63.515 62.100 0.165 0.000 1.153 160 T CB -0.580 68.351 68.868 0.105 0.000 0.863 160 T HN 0.145 nan 8.240 nan 0.000 0.428 161 L N 1.206 122.499 121.223 0.117 0.000 2.127 161 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 161 L C 2.294 179.292 176.870 0.214 0.000 1.089 161 L CA 1.450 56.385 54.840 0.157 0.000 0.757 161 L CB -0.488 41.618 42.059 0.079 0.000 0.899 161 L HN 0.086 nan 8.230 nan 0.000 0.434 162 V N -0.408 119.542 119.914 0.060 0.000 2.346 162 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 162 V C 2.404 178.354 176.094 -0.239 0.000 1.037 162 V CA 1.847 64.022 62.300 -0.209 0.000 1.029 162 V CB -0.651 30.880 31.823 -0.487 0.000 0.663 162 V HN 0.457 nan 8.190 nan 0.000 0.454 163 E N -1.062 119.147 120.200 0.015 0.000 2.265 163 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 163 E C 1.863 178.621 176.600 0.263 0.000 0.996 163 E CA 1.427 57.969 56.400 0.238 0.000 0.832 163 E CB -0.161 29.745 29.700 0.343 0.000 0.756 163 E HN 0.771 nan 8.360 nan 0.000 0.491 164 W N 1.574 122.919 121.300 0.075 0.000 2.413 164 W HA -0.080 4.580 4.660 -0.000 0.000 0.315 164 W C 2.484 179.069 176.519 0.110 0.000 1.186 164 W CA 1.790 59.185 57.345 0.084 0.000 1.326 164 W CB -0.656 28.845 29.460 0.067 0.000 1.153 164 W HN -0.010 nan 8.180 nan 0.000 0.489 165 A N -0.051 122.833 122.820 0.107 0.000 1.892 165 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 165 A C 1.806 179.437 177.584 0.080 0.000 1.188 165 A CA 1.944 53.982 52.037 0.002 0.000 0.631 165 A CB -1.683 17.413 19.000 0.159 0.000 0.822 165 A HN 0.532 nan 8.150 nan 0.000 0.447 166 W N -1.224 120.071 121.300 -0.008 0.000 2.465 166 W HA 0.200 4.860 4.660 -0.000 0.000 0.268 166 W C 1.856 178.293 176.519 -0.137 0.000 1.242 166 W CA 0.969 58.270 57.345 -0.073 0.000 1.248 166 W CB -1.201 28.253 29.460 -0.010 0.000 1.118 166 W HN 0.703 nan 8.180 nan 0.000 0.587 167 G N -0.056 108.784 108.800 0.068 0.000 2.153 167 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.252 167 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.252 167 G C 0.527 175.387 174.900 -0.067 0.000 0.994 167 G CA 0.543 45.607 45.100 -0.060 0.000 0.698 167 G HN 0.720 nan 8.290 nan 0.000 0.521 168 G N -1.840 106.958 108.800 -0.003 0.000 2.512 168 G HA2 0.514 4.473 3.960 -0.000 0.000 0.186 168 G HA3 0.514 4.473 3.960 -0.000 0.000 0.186 168 G C 0.154 175.024 174.900 -0.049 0.000 1.189 168 G CA 0.102 45.074 45.100 -0.213 0.000 0.994 168 G HN 0.372 nan 8.290 nan 0.000 0.506 169 F N 1.631 121.677 119.950 0.161 0.000 2.721 169 F HA 0.447 4.974 4.527 -0.000 0.000 0.301 169 F C 1.183 177.047 175.800 0.106 0.000 1.096 169 F CA 0.450 58.574 58.000 0.206 0.000 1.308 169 F CB 0.996 40.065 39.000 0.115 0.000 1.086 169 F HN 0.516 nan 8.300 nan 0.000 0.587 170 S N -1.370 114.281 115.700 -0.081 0.000 2.595 170 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 170 S C -0.963 173.083 174.600 -0.923 0.000 1.145 170 S CA -1.122 56.600 58.200 -0.796 0.000 0.825 170 S CB 1.230 64.227 63.200 -0.338 0.000 1.107 170 S HN -0.232 nan 8.310 nan 0.000 0.461 171 V N 2.486 121.642 119.914 -1.263 0.000 2.452 171 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 171 V C 0.218 176.265 176.094 -0.079 0.000 0.995 171 V CA 0.938 62.802 62.300 -0.726 0.000 1.116 171 V CB -0.413 30.976 31.823 -0.724 0.000 0.954 171 V HN 0.905 nan 8.190 nan 0.000 0.473 172 D N 3.141 123.506 120.400 -0.059 0.000 2.867 172 D HA 0.197 4.836 4.640 -0.000 0.000 0.308 172 D C 0.999 177.210 176.300 -0.148 0.000 1.202 172 D CA -0.744 53.269 54.000 0.022 0.000 1.035 172 D CB 1.363 42.133 40.800 -0.051 0.000 1.427 172 D HN 0.232 nan 8.370 nan 0.000 0.570 173 N N 0.191 118.759 118.700 -0.219 0.000 2.091 173 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 173 N C -1.273 174.089 175.510 -0.246 0.000 1.021 173 N CA 2.241 55.105 53.050 -0.311 0.000 0.862 173 N CB -0.444 37.893 38.487 -0.250 0.000 1.018 173 N HN 0.271 nan 8.380 nan 0.000 0.429 174 P HA -0.058 nan 4.420 nan 0.000 0.228 174 P C 0.436 177.640 177.300 -0.160 0.000 1.151 174 P CA 1.230 64.242 63.100 -0.146 0.000 0.770 174 P CB 0.079 31.705 31.700 -0.124 0.000 0.786 175 T N 0.085 114.504 114.554 -0.224 0.000 2.953 175 T HA -0.016 4.334 4.350 -0.000 0.000 0.247 175 T C 1.750 176.211 174.700 -0.398 0.000 1.029 175 T CA 0.248 62.133 62.100 -0.358 0.000 1.144 175 T CB -0.911 67.705 68.868 -0.420 0.000 0.870 175 T HN -0.015 nan 8.240 nan 0.000 0.446 176 L N 2.446 123.466 121.223 -0.338 0.000 2.013 176 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 176 L C 2.668 179.528 176.870 -0.017 0.000 1.073 176 L CA 2.559 57.254 54.840 -0.243 0.000 0.753 176 L CB -1.460 40.234 42.059 -0.608 0.000 0.890 176 L HN 0.505 nan 8.230 nan 0.000 0.432 177 T N -1.346 113.172 114.554 -0.060 0.000 2.674 177 T HA -0.267 4.083 4.350 -0.000 0.000 0.265 177 T C 1.936 176.746 174.700 0.184 0.000 1.039 177 T CA 1.366 63.508 62.100 0.071 0.000 1.150 177 T CB -0.782 68.085 68.868 -0.002 0.000 0.864 177 T HN 0.623 nan 8.240 nan 0.000 0.427 178 R N -0.142 120.427 120.500 0.114 0.000 2.193 178 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 178 R C 1.935 178.468 176.300 0.388 0.000 1.110 178 R CA 1.089 57.301 56.100 0.187 0.000 0.988 178 R CB -0.740 29.626 30.300 0.109 0.000 0.871 178 R HN 0.327 nan 8.270 nan 0.000 0.458 179 F N 0.856 120.892 119.950 0.144 0.000 2.149 179 F HA 0.037 4.564 4.527 -0.000 0.000 0.294 179 F C 2.112 178.045 175.800 0.222 0.000 1.095 179 F CA -0.231 57.868 58.000 0.164 0.000 1.276 179 F CB -1.048 38.038 39.000 0.143 0.000 1.023 179 F HN -0.087 nan 8.300 nan 0.000 0.480 180 F N 0.729 120.889 119.950 0.349 0.000 2.120 180 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 180 F C 2.301 178.295 175.800 0.325 0.000 1.095 180 F CA 1.658 59.851 58.000 0.321 0.000 1.249 180 F CB -0.375 38.827 39.000 0.338 0.000 0.995 180 F HN -0.067 nan 8.300 nan 0.000 0.480 181 A N 1.027 123.965 122.820 0.197 0.000 1.851 181 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 181 A C 2.275 179.896 177.584 0.063 0.000 1.195 181 A CA 1.961 54.035 52.037 0.061 0.000 0.622 181 A CB -1.331 17.735 19.000 0.110 0.000 0.831 181 A HN 0.498 nan 8.150 nan 0.000 0.444 182 L N -1.543 119.758 121.223 0.130 0.000 2.013 182 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 182 L C 2.716 179.648 176.870 0.105 0.000 1.073 182 L CA 2.110 57.017 54.840 0.111 0.000 0.753 182 L CB -0.703 41.418 42.059 0.102 0.000 0.890 182 L HN 0.670 nan 8.230 nan 0.000 0.432 183 H N -0.790 118.283 119.070 0.005 0.000 2.387 183 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 183 H C 1.962 177.274 175.328 -0.026 0.000 1.090 183 H CA 1.757 57.790 56.048 -0.026 0.000 1.332 183 H CB -0.175 29.573 29.762 -0.023 0.000 1.386 183 H HN 0.283 nan 8.280 nan 0.000 0.516 184 F N -0.871 118.924 119.950 -0.258 0.000 2.163 184 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 184 F C 2.114 177.928 175.800 0.024 0.000 1.094 184 F CA 0.577 58.446 58.000 -0.218 0.000 1.290 184 F CB -0.025 38.770 39.000 -0.342 0.000 1.017 184 F HN 0.270 nan 8.300 nan 0.000 0.483 185 L N 0.704 122.101 121.223 0.291 0.000 1.961 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 185 L C 2.117 179.122 176.870 0.225 0.000 1.075 185 L CA 1.765 56.767 54.840 0.271 0.000 0.749 185 L CB -1.216 40.918 42.059 0.126 0.000 0.890 185 L HN 0.168 nan 8.230 nan 0.000 0.433 186 L N -0.253 121.020 121.223 0.083 0.000 2.054 186 L HA -0.287 4.053 4.340 -0.000 0.000 0.220 186 L C 0.041 176.876 176.870 -0.060 0.000 1.081 186 L CA 2.103 56.951 54.840 0.014 0.000 0.780 186 L CB -2.391 39.657 42.059 -0.017 0.000 0.893 186 L HN 0.288 nan 8.230 nan 0.000 0.438 187 P HA -0.213 nan 4.420 nan 0.000 0.216 187 P C 1.555 178.651 177.300 -0.340 0.000 1.157 187 P CA 1.687 64.576 63.100 -0.352 0.000 0.880 187 P CB -0.101 31.257 31.700 -0.570 0.000 0.791 188 F N -0.493 119.431 119.950 -0.044 0.000 2.216 188 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 188 F C 2.424 178.216 175.800 -0.013 0.000 1.085 188 F CA 1.209 59.201 58.000 -0.013 0.000 1.326 188 F CB -1.286 37.725 39.000 0.018 0.000 1.027 188 F HN -0.103 nan 8.300 nan 0.000 0.497 189 A N 0.279 123.177 122.820 0.130 0.000 1.969 189 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 189 A C 2.219 179.814 177.584 0.018 0.000 1.169 189 A CA 1.176 53.258 52.037 0.074 0.000 0.635 189 A CB -0.932 18.103 19.000 0.059 0.000 0.810 189 A HN 0.391 nan 8.150 nan 0.000 0.445 190 I N -0.218 120.331 120.570 -0.036 0.000 2.142 190 I HA -0.307 3.862 4.170 -0.000 0.000 0.240 190 I C 3.037 179.128 176.117 -0.043 0.000 1.078 190 I CA 1.102 62.361 61.300 -0.068 0.000 1.343 190 I CB -0.483 37.440 38.000 -0.128 0.000 1.046 190 I HN 0.369 nan 8.210 nan 0.000 0.405 191 A N 1.138 123.931 122.820 -0.045 0.000 1.873 191 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 191 A C 2.429 180.021 177.584 0.014 0.000 1.193 191 A CA 2.305 54.331 52.037 -0.019 0.000 0.629 191 A CB -1.627 17.367 19.000 -0.010 0.000 0.826 191 A HN 0.486 nan 8.150 nan 0.000 0.447 192 G N -0.013 108.810 108.800 0.038 0.000 2.514 192 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 192 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 192 G C 1.523 176.442 174.900 0.032 0.000 1.198 192 G CA 1.238 46.362 45.100 0.041 0.000 0.780 192 G HN 0.504 nan 8.290 nan 0.000 0.565 193 I N 0.893 121.481 120.570 0.031 0.000 2.335 193 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 193 I C 2.931 179.075 176.117 0.045 0.000 1.129 193 I CA 1.443 62.768 61.300 0.041 0.000 1.402 193 I CB -0.550 37.464 38.000 0.023 0.000 1.069 193 I HN 0.123 nan 8.210 nan 0.000 0.424 194 T N 1.375 115.936 114.554 0.012 0.000 2.759 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 194 T C 1.932 176.671 174.700 0.064 0.000 1.042 194 T CA 1.147 63.263 62.100 0.026 0.000 1.140 194 T CB -0.106 68.757 68.868 -0.009 0.000 0.864 194 T HN 0.164 nan 8.240 nan 0.000 0.455 195 I N 1.396 121.983 120.570 0.027 0.000 2.179 195 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 195 I C 2.324 178.435 176.117 -0.011 0.000 1.088 195 I CA 1.121 62.417 61.300 -0.007 0.000 1.357 195 I CB -1.273 36.719 38.000 -0.013 0.000 1.051 195 I HN 0.233 nan 8.210 nan 0.000 0.409 196 I N 0.411 121.003 120.570 0.038 0.000 2.163 196 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 196 I C 2.652 178.883 176.117 0.190 0.000 1.085 196 I CA 1.656 62.991 61.300 0.059 0.000 1.347 196 I CB -1.858 36.235 38.000 0.155 0.000 1.044 196 I HN 0.286 nan 8.210 nan 0.000 0.408 197 H N 1.667 120.810 119.070 0.121 0.000 2.252 197 H HA -0.170 4.386 4.556 -0.000 0.000 0.292 197 H C 2.234 177.607 175.328 0.074 0.000 1.082 197 H CA 2.032 58.167 56.048 0.145 0.000 1.229 197 H CB -0.425 29.383 29.762 0.078 0.000 1.353 197 H HN 0.206 nan 8.280 nan 0.000 0.488 198 L N -0.731 120.504 121.223 0.019 0.000 2.191 198 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 198 L C 2.442 179.014 176.870 -0.496 0.000 1.103 198 L CA 1.489 56.169 54.840 -0.266 0.000 0.769 198 L CB -0.496 41.399 42.059 -0.274 0.000 0.908 198 L HN 0.380 nan 8.230 nan 0.000 0.438 199 T N -0.444 113.934 114.554 -0.293 0.000 2.777 199 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 199 T C 1.605 176.157 174.700 -0.247 0.000 1.040 199 T CA 1.330 63.240 62.100 -0.317 0.000 1.141 199 T CB -0.207 68.477 68.868 -0.306 0.000 0.868 199 T HN 0.099 nan 8.240 nan 0.000 0.444 200 F N 0.827 120.708 119.950 -0.114 0.000 2.146 200 F HA 0.073 4.599 4.527 -0.000 0.000 0.298 200 F C 2.066 177.784 175.800 -0.137 0.000 1.096 200 F CA 0.309 58.257 58.000 -0.087 0.000 1.275 200 F CB -0.797 38.178 39.000 -0.042 0.000 1.008 200 F HN 0.051 nan 8.300 nan 0.000 0.480 201 L N 0.150 121.385 121.223 0.020 0.000 1.990 201 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 201 L C 2.309 179.198 176.870 0.033 0.000 1.072 201 L CA 2.157 56.968 54.840 -0.047 0.000 0.755 201 L CB -1.122 40.911 42.059 -0.042 0.000 0.889 201 L HN 0.278 nan 8.230 nan 0.000 0.432 202 H N -1.201 117.823 119.070 -0.076 0.000 2.518 202 H HA -0.107 4.449 4.556 -0.000 0.000 0.289 202 H C 1.849 177.129 175.328 -0.080 0.000 1.051 202 H CA 0.509 56.513 56.048 -0.072 0.000 1.280 202 H CB 0.233 29.959 29.762 -0.060 0.000 1.380 202 H HN 0.479 nan 8.280 nan 0.000 0.566 203 E N 0.566 120.784 120.200 0.030 0.000 2.085 203 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 203 E C 2.439 179.007 176.600 -0.054 0.000 0.994 203 E CA 1.613 58.007 56.400 -0.011 0.000 0.801 203 E CB -0.035 29.665 29.700 -0.000 0.000 0.743 203 E HN 0.539 nan 8.360 nan 0.000 0.453 204 S N -0.996 114.612 115.700 -0.152 0.000 2.475 204 S HA 0.314 4.784 4.470 -0.000 0.000 0.224 204 S C 1.091 175.616 174.600 -0.124 0.000 1.042 204 S CA 0.494 58.569 58.200 -0.207 0.000 0.935 204 S CB 0.659 63.515 63.200 -0.574 0.000 0.801 204 S HN 0.391 nan 8.310 nan 0.000 0.509 205 G N 0.787 109.521 108.800 -0.110 0.000 2.707 205 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.686 205 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.686 205 G C -0.434 174.509 174.900 0.073 0.000 1.315 205 G CA -0.498 44.595 45.100 -0.011 0.000 0.832 205 G HN 0.568 nan 8.290 nan 0.000 0.573 206 S N -0.334 115.448 115.700 0.137 0.000 2.589 206 S HA 0.333 4.803 4.470 -0.000 0.000 0.265 206 S C 1.055 175.839 174.600 0.307 0.000 1.342 206 S CA 0.259 58.623 58.200 0.273 0.000 1.005 206 S CB 0.862 64.177 63.200 0.191 0.000 0.909 206 S HN 0.827 nan 8.310 nan 0.000 0.555 207 N N 0.461 119.411 118.700 0.415 0.000 2.538 207 N HA 0.367 5.107 4.740 -0.000 0.000 0.292 207 N C -0.768 174.777 175.510 0.058 0.000 1.262 207 N CA -0.607 52.582 53.050 0.233 0.000 0.976 207 N CB 0.598 39.170 38.487 0.140 0.000 1.161 207 N HN 0.804 nan 8.380 nan 0.000 0.598 208 N N -1.526 117.139 118.700 -0.059 0.000 2.484 208 N HA 0.356 5.096 4.740 -0.000 0.000 0.269 208 N C -2.547 172.820 175.510 -0.238 0.000 1.237 208 N CA -1.162 51.648 53.050 -0.400 0.000 0.838 208 N CB 2.295 40.592 38.487 -0.317 0.000 1.593 208 N HN 0.183 nan 8.380 nan 0.000 0.485 209 P HA -0.234 nan 4.420 nan 0.000 0.218 209 P C 0.975 178.325 177.300 0.084 0.000 1.154 209 P CA 1.486 64.575 63.100 -0.018 0.000 0.872 209 P CB 0.176 31.851 31.700 -0.043 0.000 0.790 210 L N -2.142 119.066 121.223 -0.026 0.000 2.552 210 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 210 L C 1.818 178.677 176.870 -0.017 0.000 1.146 210 L CA 0.853 55.665 54.840 -0.046 0.000 0.858 210 L CB -1.351 40.748 42.059 0.067 0.000 0.969 210 L HN 0.132 nan 8.230 nan 0.000 0.451 211 G N 1.831 110.629 108.800 -0.003 0.000 2.187 211 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 211 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 211 G C 0.309 175.212 174.900 0.004 0.000 1.000 211 G CA 0.849 45.942 45.100 -0.011 0.000 0.718 211 G HN 0.556 nan 8.290 nan 0.000 0.519 212 I N -2.687 117.898 120.570 0.025 0.000 2.693 212 I HA 0.796 4.966 4.170 -0.000 0.000 0.303 212 I C 0.598 176.725 176.117 0.018 0.000 1.025 212 I CA -0.731 60.589 61.300 0.033 0.000 1.086 212 I CB 1.990 40.030 38.000 0.066 0.000 1.268 212 I HN 0.134 nan 8.210 nan 0.000 0.440 213 S N 2.826 118.538 115.700 0.019 0.000 2.885 213 S HA -0.032 4.438 4.470 -0.000 0.000 0.334 213 S C 1.011 175.618 174.600 0.012 0.000 1.224 213 S CA 0.289 58.500 58.200 0.018 0.000 1.080 213 S CB -0.137 63.075 63.200 0.019 0.000 0.801 213 S HN 0.844 nan 8.310 nan 0.000 0.510 214 S N 3.002 118.706 115.700 0.007 0.000 2.622 214 S HA 0.182 4.652 4.470 -0.000 0.000 0.236 214 S C 0.563 175.163 174.600 0.001 0.000 0.956 214 S CA -0.476 57.721 58.200 -0.005 0.000 0.971 214 S CB 0.207 63.391 63.200 -0.027 0.000 0.782 214 S HN 0.719 nan 8.310 nan 0.000 0.468 215 D N 2.909 123.315 120.400 0.009 0.000 2.219 215 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 215 D C 1.959 178.263 176.300 0.007 0.000 0.970 215 D CA 1.421 55.427 54.000 0.011 0.000 0.851 215 D CB -0.289 40.520 40.800 0.014 0.000 0.943 215 D HN 0.657 nan 8.370 nan 0.000 0.488 216 S N -0.717 114.986 115.700 0.004 0.000 2.603 216 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 216 S C 0.443 175.040 174.600 -0.005 0.000 0.972 216 S CA 0.164 58.365 58.200 0.001 0.000 0.935 216 S CB 0.327 63.528 63.200 0.001 0.000 0.769 216 S HN -0.032 nan 8.310 nan 0.000 0.536 217 D N 0.609 121.005 120.400 -0.007 0.000 3.250 217 D HA 0.285 4.925 4.640 -0.000 0.000 0.252 217 D C -1.033 175.257 176.300 -0.016 0.000 1.342 217 D CA -0.193 53.797 54.000 -0.018 0.000 0.807 217 D CB 0.322 41.104 40.800 -0.030 0.000 1.449 217 D HN 0.191 nan 8.370 nan 0.000 0.610 218 K N 0.772 121.173 120.400 0.002 0.000 2.123 218 K HA 0.737 5.057 4.320 -0.000 0.000 0.248 218 K C 0.243 176.867 176.600 0.040 0.000 0.969 218 K CA -0.927 55.374 56.287 0.024 0.000 0.882 218 K CB 2.063 34.584 32.500 0.036 0.000 1.080 218 K HN 0.328 nan 8.250 nan 0.000 0.441 219 I N -1.577 119.045 120.570 0.087 0.000 2.828 219 I HA 0.490 4.660 4.170 -0.000 0.000 0.302 219 I C -2.678 173.583 176.117 0.240 0.000 1.101 219 I CA -3.042 58.341 61.300 0.138 0.000 1.031 219 I CB 2.221 40.229 38.000 0.014 0.000 1.231 219 I HN 0.364 nan 8.210 nan 0.000 0.427 220 P HA -0.004 nan 4.420 nan 0.000 0.268 220 P C 0.444 177.926 177.300 0.303 0.000 1.204 220 P CA 0.081 63.318 63.100 0.227 0.000 0.768 220 P CB 0.846 32.622 31.700 0.126 0.000 0.842 221 F N 3.610 123.699 119.950 0.232 0.000 2.063 221 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 221 F C 1.299 177.254 175.800 0.258 0.000 1.109 221 F CA 1.729 59.925 58.000 0.326 0.000 1.212 221 F CB -0.716 38.423 39.000 0.231 0.000 0.973 221 F HN 0.420 nan 8.300 nan 0.000 0.480 222 H N 1.686 120.888 119.070 0.221 0.000 2.527 222 H HA 0.251 4.807 4.556 -0.000 0.000 0.321 222 H C -1.789 173.452 175.328 -0.144 0.000 1.087 222 H CA -2.531 53.550 56.048 0.055 0.000 1.337 222 H CB 1.245 31.114 29.762 0.178 0.000 1.440 222 H HN -0.060 nan 8.280 nan 0.000 0.490 223 P HA -0.074 nan 4.420 nan 0.000 0.239 223 P C 0.768 177.846 177.300 -0.371 0.000 1.188 223 P CA 0.675 63.338 63.100 -0.727 0.000 0.794 223 P CB 0.320 31.479 31.700 -0.902 0.000 0.937 224 Y N 0.132 120.181 120.300 -0.418 0.000 2.002 224 Y HA -0.276 4.273 4.550 -0.000 0.000 0.268 224 Y C 2.500 177.965 175.900 -0.725 0.000 1.177 224 Y CA 1.692 59.429 58.100 -0.604 0.000 1.111 224 Y CB -1.403 36.600 38.460 -0.762 0.000 0.952 224 Y HN -0.073 nan 8.280 nan 0.000 0.491 225 Y N -0.800 119.297 120.300 -0.338 0.000 2.448 225 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 225 Y C 2.703 178.234 175.900 -0.615 0.000 1.114 225 Y CA 0.444 58.193 58.100 -0.585 0.000 1.235 225 Y CB -0.271 37.674 38.460 -0.858 0.000 1.045 225 Y HN 0.155 nan 8.280 nan 0.000 0.554 226 S N 0.050 115.431 115.700 -0.533 0.000 2.359 226 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 226 S C 1.796 176.399 174.600 0.006 0.000 1.035 226 S CA 1.258 59.451 58.200 -0.013 0.000 1.018 226 S CB -1.157 62.228 63.200 0.308 0.000 0.876 226 S HN 0.370 nan 8.310 nan 0.000 0.448 227 F N 2.161 122.055 119.950 -0.093 0.000 2.113 227 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 227 F C 2.771 178.538 175.800 -0.055 0.000 1.103 227 F CA 1.576 59.536 58.000 -0.066 0.000 1.248 227 F CB -0.242 38.693 39.000 -0.108 0.000 0.999 227 F HN 0.155 nan 8.300 nan 0.000 0.475 228 K N 0.326 120.792 120.400 0.111 0.000 2.063 228 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 228 K C 1.533 178.170 176.600 0.063 0.000 1.048 228 K CA 2.060 58.391 56.287 0.072 0.000 0.928 228 K CB -0.236 32.314 32.500 0.083 0.000 0.713 228 K HN 0.150 nan 8.250 nan 0.000 0.442 229 D N 0.622 121.067 120.400 0.075 0.000 2.144 229 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 229 D C 1.838 178.155 176.300 0.028 0.000 0.978 229 D CA 0.885 54.926 54.000 0.068 0.000 0.833 229 D CB -0.094 40.792 40.800 0.145 0.000 0.961 229 D HN 0.256 nan 8.370 nan 0.000 0.470 230 I N 0.352 120.922 120.570 -0.000 0.000 2.454 230 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 230 I C 2.080 178.185 176.117 -0.020 0.000 1.156 230 I CA 0.352 61.629 61.300 -0.038 0.000 1.433 230 I CB 0.077 37.997 38.000 -0.133 0.000 1.082 230 I HN 0.027 nan 8.210 nan 0.000 0.432 231 L N 0.690 121.913 121.223 0.000 0.000 2.068 231 L HA 0.054 4.393 4.340 -0.000 0.000 0.204 231 L C 2.311 179.185 176.870 0.007 0.000 1.076 231 L CA 2.074 56.922 54.840 0.013 0.000 0.753 231 L CB -1.322 40.755 42.059 0.030 0.000 0.910 231 L HN 0.126 nan 8.230 nan 0.000 0.439 232 G N -0.448 108.347 108.800 -0.008 0.000 2.470 232 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 232 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 232 G C 1.542 176.446 174.900 0.007 0.000 1.121 232 G CA 0.901 45.980 45.100 -0.035 0.000 0.766 232 G HN 0.416 nan 8.290 nan 0.000 0.553 233 L N 1.538 122.775 121.223 0.023 0.000 2.044 233 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 233 L C 3.119 180.029 176.870 0.067 0.000 1.075 233 L CA 2.696 57.569 54.840 0.054 0.000 0.747 233 L CB -0.900 41.175 42.059 0.027 0.000 0.903 233 L HN 0.290 nan 8.230 nan 0.000 0.435 234 T N -2.988 111.591 114.554 0.041 0.000 2.904 234 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 234 T C 2.037 176.777 174.700 0.068 0.000 1.059 234 T CA 1.306 63.433 62.100 0.044 0.000 1.137 234 T CB -0.711 68.172 68.868 0.025 0.000 0.879 234 T HN 0.354 nan 8.240 nan 0.000 0.467 235 L N -0.406 120.856 121.223 0.064 0.000 2.083 235 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 235 L C 2.996 179.944 176.870 0.129 0.000 1.083 235 L CA 1.142 56.026 54.840 0.074 0.000 0.752 235 L CB -0.469 41.615 42.059 0.041 0.000 0.899 235 L HN 0.282 nan 8.230 nan 0.000 0.433 236 M N -1.316 118.394 119.600 0.184 0.000 2.248 236 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 236 M C 2.288 178.803 176.300 0.357 0.000 1.079 236 M CA 1.147 56.648 55.300 0.333 0.000 1.150 236 M CB -0.800 32.090 32.600 0.484 0.000 1.366 236 M HN 0.173 nan 8.290 nan 0.000 0.433 237 L N 0.789 122.142 121.223 0.217 0.000 2.197 237 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 237 L C 2.217 179.169 176.870 0.137 0.000 1.095 237 L CA 1.727 56.631 54.840 0.107 0.000 0.764 237 L CB -0.818 41.269 42.059 0.047 0.000 0.897 237 L HN 0.306 nan 8.230 nan 0.000 0.436 238 T N -0.101 114.533 114.554 0.134 0.000 2.614 238 T HA -0.115 4.234 4.350 -0.000 0.000 0.263 238 T C -0.280 174.513 174.700 0.155 0.000 1.055 238 T CA 1.927 64.097 62.100 0.116 0.000 1.162 238 T CB -1.120 67.811 68.868 0.104 0.000 0.863 238 T HN 0.252 nan 8.240 nan 0.000 0.414 239 P HA -0.073 nan 4.420 nan 0.000 0.216 239 P C 1.315 178.788 177.300 0.288 0.000 1.150 239 P CA 0.923 64.159 63.100 0.225 0.000 0.843 239 P CB -0.192 31.649 31.700 0.236 0.000 0.787 240 F N 0.156 120.187 119.950 0.135 0.000 2.046 240 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 240 F C 1.909 177.733 175.800 0.040 0.000 1.123 240 F CA 1.350 59.394 58.000 0.074 0.000 1.199 240 F CB -0.560 38.310 39.000 -0.218 0.000 0.972 240 F HN -0.247 nan 8.300 nan 0.000 0.474 241 L N -0.119 121.009 121.223 -0.158 0.000 2.046 241 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 241 L C 2.409 179.221 176.870 -0.097 0.000 1.077 241 L CA 1.738 56.397 54.840 -0.302 0.000 0.747 241 L CB -1.275 40.662 42.059 -0.203 0.000 0.896 241 L HN 0.220 nan 8.230 nan 0.000 0.432 242 T N 0.496 115.097 114.554 0.077 0.000 2.699 242 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 242 T C 1.751 176.608 174.700 0.262 0.000 1.036 242 T CA 1.714 63.967 62.100 0.255 0.000 1.147 242 T CB -0.226 68.798 68.868 0.259 0.000 0.862 242 T HN 0.149 nan 8.240 nan 0.000 0.446 243 L N 1.507 122.838 121.223 0.179 0.000 1.993 243 L HA 0.229 4.569 4.340 -0.000 0.000 0.206 243 L C 2.671 179.612 176.870 0.118 0.000 1.074 243 L CA 2.116 57.065 54.840 0.181 0.000 0.746 243 L CB -1.349 40.841 42.059 0.218 0.000 0.896 243 L HN 0.190 nan 8.230 nan 0.000 0.435 244 A N -0.621 122.216 122.820 0.029 0.000 1.997 244 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 244 A C 2.259 179.832 177.584 -0.019 0.000 1.172 244 A CA 2.456 54.473 52.037 -0.034 0.000 0.645 244 A CB -0.881 17.928 19.000 -0.317 0.000 0.813 244 A HN 0.581 nan 8.150 nan 0.000 0.454 245 L N -3.576 117.591 121.223 -0.092 0.000 2.388 245 L HA 0.147 4.487 4.340 -0.000 0.000 0.209 245 L C 2.187 178.901 176.870 -0.259 0.000 1.061 245 L CA 0.455 55.177 54.840 -0.197 0.000 0.834 245 L CB -0.125 41.694 42.059 -0.400 0.000 1.029 245 L HN 0.429 nan 8.230 nan 0.000 0.473 246 F N -1.327 118.651 119.950 0.047 0.000 2.317 246 F HA 0.075 4.602 4.527 -0.000 0.000 0.290 246 F C 1.656 177.481 175.800 0.042 0.000 1.075 246 F CA 0.297 58.320 58.000 0.037 0.000 1.380 246 F CB 0.355 39.374 39.000 0.032 0.000 1.093 246 F HN -0.170 nan 8.300 nan 0.000 0.524 247 S N 0.506 116.347 115.700 0.236 0.000 2.080 247 S HA 0.299 4.769 4.470 -0.000 0.000 0.162 247 S C -1.987 172.703 174.600 0.150 0.000 1.618 247 S CA -1.597 56.701 58.200 0.163 0.000 1.200 247 S CB -0.036 63.250 63.200 0.144 0.000 1.135 247 S HN -0.177 nan 8.310 nan 0.000 0.455 248 P HA -0.101 nan 4.420 nan 0.000 0.215 248 P C 0.499 177.915 177.300 0.192 0.000 1.163 248 P CA 1.310 64.507 63.100 0.161 0.000 0.894 248 P CB 0.101 31.893 31.700 0.153 0.000 0.791 249 N N -1.008 117.801 118.700 0.181 0.000 2.279 249 N HA 0.056 4.796 4.740 -0.000 0.000 0.226 249 N C 1.238 176.847 175.510 0.165 0.000 1.126 249 N CA -0.176 52.998 53.050 0.206 0.000 0.846 249 N CB -0.073 38.542 38.487 0.212 0.000 1.050 249 N HN 0.066 nan 8.380 nan 0.000 0.502 250 L N 0.459 121.770 121.223 0.147 0.000 2.189 250 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 250 L C 1.448 178.388 176.870 0.116 0.000 1.097 250 L CA 1.712 56.621 54.840 0.116 0.000 0.764 250 L CB -0.094 42.030 42.059 0.108 0.000 0.900 250 L HN 0.173 nan 8.230 nan 0.000 0.436 251 L N -1.391 119.927 121.223 0.158 0.000 2.664 251 L HA 0.339 4.679 4.340 -0.000 0.000 0.233 251 L C 1.086 178.078 176.870 0.202 0.000 1.113 251 L CA 0.023 54.963 54.840 0.166 0.000 0.896 251 L CB -0.212 41.975 42.059 0.213 0.000 1.163 251 L HN 0.273 nan 8.230 nan 0.000 0.497 252 G N -0.606 108.330 108.800 0.225 0.000 2.367 252 G HA2 0.165 4.125 3.960 -0.000 0.000 0.314 252 G HA3 0.165 4.125 3.960 -0.000 0.000 0.314 252 G C -1.061 173.989 174.900 0.249 0.000 1.130 252 G CA -0.320 44.937 45.100 0.261 0.000 0.864 252 G HN -0.129 nan 8.290 nan 0.000 0.486 253 D N 2.241 122.795 120.400 0.256 0.000 2.401 253 D HA 0.092 4.731 4.640 -0.000 0.000 0.254 253 D C -0.777 175.699 176.300 0.293 0.000 1.192 253 D CA -1.628 52.510 54.000 0.231 0.000 0.885 253 D CB 1.913 42.847 40.800 0.223 0.000 1.147 253 D HN 0.107 nan 8.370 nan 0.000 0.478 254 P HA -0.140 nan 4.420 nan 0.000 0.225 254 P C 0.914 178.384 177.300 0.283 0.000 1.148 254 P CA 0.597 63.813 63.100 0.194 0.000 0.779 254 P CB 0.497 32.220 31.700 0.037 0.000 0.780 255 E N 0.494 120.834 120.200 0.233 0.000 2.401 255 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 255 E C 1.391 178.143 176.600 0.254 0.000 1.023 255 E CA 0.635 57.156 56.400 0.202 0.000 0.859 255 E CB -0.966 28.825 29.700 0.152 0.000 0.780 255 E HN 0.029 nan 8.360 nan 0.000 0.523 256 N N -0.856 118.048 118.700 0.339 0.000 2.313 256 N HA 0.053 4.793 4.740 -0.000 0.000 0.207 256 N C -0.586 175.092 175.510 0.279 0.000 1.141 256 N CA 0.070 53.279 53.050 0.266 0.000 0.830 256 N CB -0.007 38.598 38.487 0.197 0.000 1.008 256 N HN 0.084 nan 8.380 nan 0.000 0.481 257 F N -0.701 119.385 119.950 0.227 0.000 2.647 257 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 257 F C 0.282 176.221 175.800 0.232 0.000 1.106 257 F CA -0.008 58.172 58.000 0.300 0.000 1.313 257 F CB 0.528 39.648 39.000 0.200 0.000 1.007 257 F HN -0.266 nan 8.300 nan 0.000 0.536 258 T N 1.681 116.374 114.554 0.232 0.000 2.815 258 T HA 0.297 4.647 4.350 -0.000 0.000 0.289 258 T C -2.598 171.952 174.700 -0.250 0.000 1.000 258 T CA -1.750 60.335 62.100 -0.025 0.000 0.958 258 T CB 1.677 70.562 68.868 0.029 0.000 0.944 258 T HN -0.308 nan 8.240 nan 0.000 0.442 259 P HA 0.078 nan 4.420 nan 0.000 0.261 259 P C -0.255 176.856 177.300 -0.316 0.000 1.173 259 P CA -0.041 62.617 63.100 -0.737 0.000 0.760 259 P CB 0.272 31.517 31.700 -0.758 0.000 0.783 260 A N 3.478 126.123 122.820 -0.292 0.000 2.587 260 A HA 0.065 4.385 4.320 -0.000 0.000 0.235 260 A C 0.595 177.951 177.584 -0.380 0.000 1.044 260 A CA 0.716 52.488 52.037 -0.443 0.000 0.754 260 A CB -0.620 17.765 19.000 -1.026 0.000 0.968 260 A HN 0.617 nan 8.150 nan 0.000 0.509 261 N N 2.526 121.053 118.700 -0.288 0.000 2.558 261 N HA 0.400 5.140 4.740 -0.000 0.000 0.285 261 N C -2.670 172.805 175.510 -0.058 0.000 1.112 261 N CA -2.046 50.901 53.050 -0.172 0.000 0.857 261 N CB 1.834 40.296 38.487 -0.042 0.000 1.376 261 N HN 0.093 nan 8.380 nan 0.000 0.526 262 P HA 0.061 nan 4.420 nan 0.000 0.236 262 P C 0.249 177.704 177.300 0.258 0.000 1.172 262 P CA 0.913 63.969 63.100 -0.074 0.000 0.759 262 P CB 0.229 31.795 31.700 -0.224 0.000 0.843 263 L N -1.391 119.938 121.223 0.176 0.000 3.110 263 L HA 0.272 4.612 4.340 -0.000 0.000 0.266 263 L C -0.336 176.593 176.870 0.098 0.000 1.257 263 L CA -0.232 54.689 54.840 0.134 0.000 1.038 263 L CB 0.716 42.807 42.059 0.052 0.000 1.395 263 L HN -0.311 nan 8.230 nan 0.000 0.566 264 V N -1.009 118.991 119.914 0.144 0.000 2.674 264 V HA 0.125 4.245 4.120 -0.000 0.000 0.279 264 V C -0.095 175.819 176.094 -0.299 0.000 1.051 264 V CA -0.389 61.889 62.300 -0.038 0.000 0.912 264 V CB 1.816 33.629 31.823 -0.017 0.000 1.044 264 V HN 0.127 nan 8.190 nan 0.000 0.464 265 T N 6.952 121.166 114.554 -0.566 0.000 2.832 265 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 265 T C -2.220 172.046 174.700 -0.724 0.000 0.968 265 T CA -0.711 60.688 62.100 -1.168 0.000 1.107 265 T CB 1.450 69.791 68.868 -0.879 0.000 0.916 265 T HN 0.362 nan 8.240 nan 0.000 0.517 266 P HA 0.197 nan 4.420 nan 0.000 0.272 266 P C -1.760 175.330 177.300 -0.350 0.000 1.230 266 P CA -1.323 61.551 63.100 -0.377 0.000 0.788 266 P CB 0.175 31.736 31.700 -0.232 0.000 0.949 267 P HA -0.111 nan 4.420 nan 0.000 0.215 267 P C -0.444 176.425 177.300 -0.718 0.000 1.157 267 P CA 1.506 64.268 63.100 -0.562 0.000 0.868 267 P CB -0.004 31.310 31.700 -0.642 0.000 0.788 268 H N -1.583 117.458 119.070 -0.049 0.000 2.953 268 H HA 0.361 4.917 4.556 -0.000 0.000 0.290 268 H C -0.425 174.883 175.328 -0.034 0.000 1.113 268 H CA -0.572 55.459 56.048 -0.029 0.000 1.454 268 H CB 0.210 29.964 29.762 -0.014 0.000 1.525 268 H HN -0.039 nan 8.280 nan 0.000 0.505 269 I N 4.983 125.576 120.570 0.038 0.000 2.363 269 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 269 I C -0.065 175.999 176.117 -0.088 0.000 1.075 269 I CA 0.109 61.417 61.300 0.014 0.000 1.333 269 I CB 0.012 38.040 38.000 0.046 0.000 1.415 269 I HN 0.535 nan 8.210 nan 0.000 0.502 270 K N 7.750 128.064 120.400 -0.144 0.000 2.508 270 K HA 0.696 5.016 4.320 -0.000 0.000 0.260 270 K C -3.003 173.428 176.600 -0.282 0.000 0.949 270 K CA -1.705 54.341 56.287 -0.402 0.000 0.834 270 K CB 2.129 34.454 32.500 -0.292 0.000 1.365 270 K HN 0.108 nan 8.250 nan 0.000 0.437 271 P HA 0.102 nan 4.420 nan 0.000 0.289 271 P C -0.701 176.453 177.300 -0.243 0.000 1.299 271 P CA -0.353 62.613 63.100 -0.224 0.000 0.766 271 P CB 0.455 32.013 31.700 -0.237 0.000 1.226 272 E N 0.015 119.996 120.200 -0.365 0.000 2.404 272 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 272 E C 1.659 177.888 176.600 -0.618 0.000 1.074 272 E CA -0.089 55.919 56.400 -0.653 0.000 0.917 272 E CB 0.087 29.037 29.700 -1.250 0.000 0.965 272 E HN 0.647 nan 8.360 nan 0.000 0.433 273 W N 4.093 125.105 121.300 -0.480 0.000 2.290 273 W HA -0.352 4.308 4.660 -0.000 0.000 0.323 273 W C 1.419 177.810 176.519 -0.214 0.000 1.260 273 W CA 1.742 58.938 57.345 -0.247 0.000 1.266 273 W CB -1.327 28.076 29.460 -0.096 0.000 1.149 273 W HN 0.652 nan 8.180 nan 0.000 0.482 274 Y N -1.874 117.804 120.300 -1.037 0.000 2.736 274 Y HA 0.055 4.605 4.550 -0.000 0.000 0.298 274 Y C 1.670 177.243 175.900 -0.545 0.000 1.156 274 Y CA 0.869 58.264 58.100 -1.175 0.000 1.384 274 Y CB -1.896 35.161 38.460 -2.339 0.000 0.976 274 Y HN -0.036 nan 8.280 nan 0.000 0.556 275 F N -1.051 118.750 119.950 -0.247 0.000 2.680 275 F HA 0.156 4.683 4.527 -0.000 0.000 0.290 275 F C 1.935 177.666 175.800 -0.115 0.000 1.114 275 F CA -0.290 57.644 58.000 -0.110 0.000 1.333 275 F CB 0.114 38.970 39.000 -0.240 0.000 1.091 275 F HN -0.042 nan 8.300 nan 0.000 0.606 276 L N 0.463 121.768 121.223 0.137 0.000 1.991 276 L HA -0.333 4.007 4.340 -0.000 0.000 0.221 276 L C 2.611 179.523 176.870 0.069 0.000 1.079 276 L CA 2.239 57.151 54.840 0.120 0.000 0.778 276 L CB -1.280 40.858 42.059 0.132 0.000 0.893 276 L HN 0.320 nan 8.230 nan 0.000 0.437 277 F N 0.760 120.730 119.950 0.033 0.000 2.111 277 F HA -0.319 4.208 4.527 -0.000 0.000 0.300 277 F C 2.238 178.000 175.800 -0.063 0.000 1.088 277 F CA 1.491 59.461 58.000 -0.049 0.000 1.243 277 F CB -0.832 38.093 39.000 -0.126 0.000 0.996 277 F HN -0.012 nan 8.300 nan 0.000 0.483 278 A N -0.931 121.050 122.820 -1.398 0.000 1.984 278 A HA -0.030 4.289 4.320 -0.000 0.000 0.214 278 A C 2.052 179.398 177.584 -0.396 0.000 1.173 278 A CA 0.717 52.125 52.037 -1.049 0.000 0.673 278 A CB -1.503 16.833 19.000 -1.107 0.000 0.830 278 A HN 0.603 nan 8.150 nan 0.000 0.453 279 Y N 1.173 121.260 120.300 -0.355 0.000 2.207 279 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 279 Y C 2.542 178.337 175.900 -0.176 0.000 1.156 279 Y CA 1.070 59.039 58.100 -0.218 0.000 1.182 279 Y CB -0.525 37.840 38.460 -0.159 0.000 0.979 279 Y HN 0.314 nan 8.280 nan 0.000 0.521 280 A N 0.490 123.202 122.820 -0.180 0.000 1.858 280 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 280 A C 2.295 179.755 177.584 -0.206 0.000 1.190 280 A CA 2.070 53.987 52.037 -0.200 0.000 0.617 280 A CB -1.185 17.754 19.000 -0.103 0.000 0.827 280 A HN 0.533 nan 8.150 nan 0.000 0.443 281 I N -0.568 119.893 120.570 -0.183 0.000 2.567 281 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 281 I C 2.318 178.364 176.117 -0.119 0.000 1.184 281 I CA 0.734 61.976 61.300 -0.097 0.000 1.451 281 I CB -0.237 37.739 38.000 -0.040 0.000 1.089 281 I HN 0.377 nan 8.210 nan 0.000 0.441 282 L N 1.244 122.339 121.223 -0.214 0.000 2.056 282 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 282 L C 2.473 179.208 176.870 -0.225 0.000 1.078 282 L CA 1.778 56.488 54.840 -0.217 0.000 0.749 282 L CB -0.427 41.460 42.059 -0.286 0.000 0.901 282 L HN 0.087 nan 8.230 nan 0.000 0.433 283 R N -0.776 119.537 120.500 -0.312 0.000 2.299 283 R HA 0.024 4.364 4.340 -0.000 0.000 0.197 283 R C 2.248 178.463 176.300 -0.142 0.000 0.971 283 R CA 0.840 56.790 56.100 -0.249 0.000 1.030 283 R CB -0.454 29.649 30.300 -0.328 0.000 0.932 283 R HN 0.592 nan 8.270 nan 0.000 0.477 284 S N 1.049 116.679 115.700 -0.116 0.000 2.383 284 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 284 S C 1.127 175.700 174.600 -0.046 0.000 1.026 284 S CA 0.526 58.691 58.200 -0.059 0.000 0.981 284 S CB -0.104 63.082 63.200 -0.024 0.000 0.818 284 S HN 0.152 nan 8.310 nan 0.000 0.472 285 I N 4.478 125.014 120.570 -0.057 0.000 2.291 285 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 285 I C -2.420 173.667 176.117 -0.050 0.000 1.050 285 I CA -2.340 58.930 61.300 -0.049 0.000 1.245 285 I CB 1.192 39.159 38.000 -0.055 0.000 1.405 285 I HN 0.114 nan 8.210 nan 0.000 0.478 286 P HA 0.089 nan 4.420 nan 0.000 0.274 286 P C -0.567 176.716 177.300 -0.029 0.000 1.291 286 P CA 0.119 63.200 63.100 -0.032 0.000 0.815 286 P CB 0.551 32.238 31.700 -0.022 0.000 0.897 287 N N 3.599 122.281 118.700 -0.030 0.000 5.784 287 N HA -0.075 4.665 4.740 -0.000 0.000 0.134 287 N C 0.673 176.165 175.510 -0.029 0.000 1.172 287 N CA -0.207 52.828 53.050 -0.026 0.000 1.090 287 N CB 0.001 38.471 38.487 -0.029 0.000 1.558 287 N HN 0.187 nan 8.380 nan 0.000 1.062 288 K N 1.247 121.634 120.400 -0.022 0.000 2.117 288 K HA -0.231 4.089 4.320 -0.000 0.000 0.215 288 K C 1.770 178.355 176.600 -0.025 0.000 1.053 288 K CA 2.279 58.553 56.287 -0.021 0.000 0.935 288 K CB 0.078 32.572 32.500 -0.009 0.000 0.719 288 K HN 0.467 nan 8.250 nan 0.000 0.460 289 L N -0.127 121.079 121.223 -0.028 0.000 2.023 289 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 289 L C 2.217 179.065 176.870 -0.037 0.000 1.073 289 L CA 2.272 57.091 54.840 -0.034 0.000 0.745 289 L CB -1.007 41.026 42.059 -0.044 0.000 0.900 289 L HN 0.283 nan 8.230 nan 0.000 0.435 290 G N -1.081 107.694 108.800 -0.042 0.000 2.440 290 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 290 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 290 G C 1.527 176.396 174.900 -0.051 0.000 1.154 290 G CA 0.634 45.704 45.100 -0.050 0.000 0.767 290 G HN 0.597 nan 8.290 nan 0.000 0.552 291 G N 0.269 109.039 108.800 -0.050 0.000 2.442 291 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 291 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 291 G C 1.774 176.648 174.900 -0.043 0.000 1.141 291 G CA 1.165 46.231 45.100 -0.057 0.000 0.763 291 G HN 0.334 nan 8.290 nan 0.000 0.554 292 V N 1.015 120.914 119.914 -0.026 0.000 2.237 292 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 292 V C 2.958 179.055 176.094 0.006 0.000 1.046 292 V CA 1.757 64.059 62.300 0.002 0.000 1.007 292 V CB -0.541 31.300 31.823 0.029 0.000 0.638 292 V HN 0.377 nan 8.190 nan 0.000 0.445 293 L N 0.145 121.363 121.223 -0.008 0.000 2.021 293 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 293 L C 2.741 179.616 176.870 0.009 0.000 1.074 293 L CA 1.870 56.707 54.840 -0.005 0.000 0.760 293 L CB -0.988 41.053 42.059 -0.029 0.000 0.889 293 L HN 0.397 nan 8.230 nan 0.000 0.433 294 A N -0.083 122.725 122.820 -0.019 0.000 1.908 294 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 294 A C 2.211 179.865 177.584 0.117 0.000 1.181 294 A CA 1.976 54.010 52.037 -0.005 0.000 0.627 294 A CB -0.705 18.270 19.000 -0.042 0.000 0.818 294 A HN 0.336 nan 8.150 nan 0.000 0.445 295 L N -0.189 121.063 121.223 0.049 0.000 1.955 295 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 295 L C 2.754 179.680 176.870 0.093 0.000 1.072 295 L CA 2.504 57.361 54.840 0.029 0.000 0.755 295 L CB -1.172 40.874 42.059 -0.022 0.000 0.888 295 L HN 0.374 nan 8.230 nan 0.000 0.432 296 A N -0.296 122.575 122.820 0.085 0.000 1.896 296 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 296 A C 2.450 180.141 177.584 0.178 0.000 1.206 296 A CA 2.959 55.062 52.037 0.109 0.000 0.647 296 A CB -1.551 17.493 19.000 0.074 0.000 0.828 296 A HN 0.705 nan 8.150 nan 0.000 0.455 297 A N 0.010 122.957 122.820 0.211 0.000 1.933 297 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 297 A C 2.474 180.341 177.584 0.471 0.000 1.175 297 A CA 2.432 54.666 52.037 0.330 0.000 0.628 297 A CB -1.116 18.065 19.000 0.302 0.000 0.814 297 A HN 1.266 nan 8.150 nan 0.000 0.444 298 S N -0.627 115.358 115.700 0.475 0.000 2.402 298 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 298 S C 1.619 176.428 174.600 0.349 0.000 1.030 298 S CA 1.857 60.289 58.200 0.387 0.000 1.003 298 S CB -0.642 62.661 63.200 0.171 0.000 0.813 298 S HN 0.296 nan 8.310 nan 0.000 0.477 299 V N 1.146 121.235 119.914 0.291 0.000 2.690 299 V HA 0.231 4.351 4.120 -0.000 0.000 0.240 299 V C 2.327 178.515 176.094 0.156 0.000 1.078 299 V CA 0.686 63.130 62.300 0.239 0.000 1.102 299 V CB -0.590 31.372 31.823 0.231 0.000 0.800 299 V HN 0.407 nan 8.190 nan 0.000 0.479 300 L N 0.103 121.445 121.223 0.198 0.000 2.349 300 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 300 L C 2.385 179.410 176.870 0.258 0.000 1.130 300 L CA 1.212 56.200 54.840 0.246 0.000 0.791 300 L CB -0.616 41.622 42.059 0.297 0.000 0.918 300 L HN 0.358 nan 8.230 nan 0.000 0.444 301 I N 0.190 120.907 120.570 0.246 0.000 2.423 301 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 301 I C 2.216 178.439 176.117 0.177 0.000 1.151 301 I CA 1.463 62.904 61.300 0.236 0.000 1.421 301 I CB -0.090 38.043 38.000 0.221 0.000 1.079 301 I HN 0.139 nan 8.210 nan 0.000 0.431 302 L N -0.812 120.473 121.223 0.103 0.000 2.129 302 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 302 L C 2.262 179.257 176.870 0.208 0.000 1.087 302 L CA 1.449 56.348 54.840 0.099 0.000 0.757 302 L CB -0.743 41.235 42.059 -0.135 0.000 0.896 302 L HN 0.215 nan 8.230 nan 0.000 0.434 303 F N -0.646 119.446 119.950 0.237 0.000 2.451 303 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 303 F C 2.062 177.984 175.800 0.203 0.000 1.101 303 F CA 0.511 58.655 58.000 0.240 0.000 1.436 303 F CB 0.010 39.123 39.000 0.188 0.000 1.074 303 F HN 0.039 nan 8.300 nan 0.000 0.553 304 L N -0.921 120.502 121.223 0.334 0.000 2.416 304 L HA -0.081 4.259 4.340 -0.000 0.000 0.216 304 L C 2.232 179.109 176.870 0.011 0.000 1.098 304 L CA -0.085 54.915 54.840 0.267 0.000 0.840 304 L CB -0.354 41.856 42.059 0.252 0.000 0.981 304 L HN 0.065 nan 8.230 nan 0.000 0.462 305 I N 1.140 121.650 120.570 -0.099 0.000 2.121 305 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 305 I C -0.031 175.677 176.117 -0.681 0.000 1.047 305 I CA 2.222 63.259 61.300 -0.438 0.000 1.308 305 I CB -2.510 35.117 38.000 -0.623 0.000 1.015 305 I HN 0.179 nan 8.210 nan 0.000 0.410 306 P HA -0.172 nan 4.420 nan 0.000 0.217 306 P C 1.540 178.557 177.300 -0.473 0.000 1.148 306 P CA 1.493 64.192 63.100 -0.668 0.000 0.828 306 P CB -0.181 31.050 31.700 -0.781 0.000 0.783 307 F N -2.003 117.905 119.950 -0.070 0.000 2.797 307 F HA 0.164 4.691 4.527 -0.000 0.000 0.302 307 F C 1.444 177.229 175.800 -0.024 0.000 1.130 307 F CA 0.457 58.445 58.000 -0.020 0.000 1.387 307 F CB -0.694 38.310 39.000 0.006 0.000 1.107 307 F HN -0.146 nan 8.300 nan 0.000 0.577 308 L N -0.656 120.586 121.223 0.030 0.000 3.110 308 L HA 0.212 4.552 4.340 -0.000 0.000 0.266 308 L C -0.369 176.480 176.870 -0.034 0.000 1.257 308 L CA -0.176 54.668 54.840 0.007 0.000 1.038 308 L CB -0.281 41.762 42.059 -0.027 0.000 1.395 308 L HN 0.048 nan 8.230 nan 0.000 0.566 309 H N 0.700 119.716 119.070 -0.090 0.000 2.597 309 H HA 0.254 4.810 4.556 -0.000 0.000 0.303 309 H C 0.665 175.977 175.328 -0.027 0.000 1.057 309 H CA -0.292 55.715 56.048 -0.068 0.000 1.261 309 H CB 0.854 30.617 29.762 0.001 0.000 1.397 309 H HN -0.112 nan 8.280 nan 0.000 0.461 310 K N 2.725 122.985 120.400 -0.233 0.000 2.370 310 K HA 0.068 4.387 4.320 -0.000 0.000 0.194 310 K C 0.613 177.116 176.600 -0.162 0.000 1.070 310 K CA -0.027 56.195 56.287 -0.107 0.000 0.998 310 K CB 0.570 33.032 32.500 -0.063 0.000 0.911 310 K HN 0.451 nan 8.250 nan 0.000 0.533 311 S N 1.636 117.089 115.700 -0.412 0.000 2.560 311 S HA 0.025 4.495 4.470 -0.000 0.000 0.284 311 S C 1.086 175.658 174.600 -0.045 0.000 1.327 311 S CA -0.019 58.034 58.200 -0.246 0.000 1.055 311 S CB 0.567 63.579 63.200 -0.314 0.000 0.868 311 S HN 0.037 nan 8.310 nan 0.000 0.506 312 K N 2.325 122.708 120.400 -0.030 0.000 2.525 312 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 312 K C 0.325 176.915 176.600 -0.017 0.000 1.029 312 K CA 0.625 56.874 56.287 -0.062 0.000 1.029 312 K CB 0.065 32.431 32.500 -0.224 0.000 0.814 312 K HN 0.667 nan 8.250 nan 0.000 0.503 313 Q N -0.422 119.404 119.800 0.042 0.000 2.351 313 Q HA 0.295 4.635 4.340 -0.000 0.000 0.273 313 Q C 0.648 176.700 176.000 0.088 0.000 1.077 313 Q CA -0.489 55.346 55.803 0.053 0.000 0.843 313 Q CB 2.291 31.073 28.738 0.072 0.000 1.367 313 Q HN -0.068 nan 8.270 nan 0.000 0.449 314 R N 0.282 120.783 120.500 0.002 0.000 2.057 314 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 314 R C 0.857 177.080 176.300 -0.128 0.000 1.136 314 R CA 1.639 57.689 56.100 -0.082 0.000 0.968 314 R CB 0.031 30.223 30.300 -0.179 0.000 0.863 314 R HN 0.820 nan 8.270 nan 0.000 0.433 315 T N -2.086 112.364 114.554 -0.172 0.000 2.833 315 T HA 0.232 4.582 4.350 -0.000 0.000 0.292 315 T C 0.977 175.407 174.700 -0.449 0.000 1.031 315 T CA -0.568 61.338 62.100 -0.323 0.000 0.937 315 T CB 0.856 69.576 68.868 -0.248 0.000 1.256 315 T HN 0.120 nan 8.240 nan 0.000 0.551 316 M N -0.158 118.970 119.600 -0.787 0.000 2.346 316 M HA 0.141 4.621 4.480 -0.000 0.000 0.280 316 M C 1.788 177.720 176.300 -0.613 0.000 1.075 316 M CA -0.168 54.670 55.300 -0.769 0.000 0.989 316 M CB 0.090 31.951 32.600 -1.231 0.000 1.447 316 M HN 0.719 nan 8.290 nan 0.000 0.511 317 T N 0.633 114.827 114.554 -0.599 0.000 2.737 317 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 317 T C 0.834 175.303 174.700 -0.385 0.000 1.040 317 T CA 1.577 63.369 62.100 -0.513 0.000 1.142 317 T CB -0.243 68.137 68.868 -0.812 0.000 0.861 317 T HN 0.408 nan 8.240 nan 0.000 0.456 318 F N 0.573 120.490 119.950 -0.054 0.000 2.772 318 F HA 0.381 4.907 4.527 -0.000 0.000 0.302 318 F C 0.849 176.629 175.800 -0.032 0.000 1.136 318 F CA -0.691 57.298 58.000 -0.019 0.000 1.322 318 F CB 0.404 39.404 39.000 -0.001 0.000 0.967 318 F HN -0.306 nan 8.300 nan 0.000 0.513 319 R N 1.775 122.300 120.500 0.042 0.000 2.494 319 R HA 0.181 4.521 4.340 -0.000 0.000 0.284 319 R C -2.061 174.247 176.300 0.013 0.000 1.525 319 R CA -1.369 54.737 56.100 0.010 0.000 1.460 319 R CB 0.887 31.145 30.300 -0.070 0.000 1.134 319 R HN -0.052 nan 8.270 nan 0.000 0.592 320 P HA -0.177 nan 4.420 nan 0.000 0.218 320 P C 1.185 178.541 177.300 0.093 0.000 1.149 320 P CA 1.047 64.202 63.100 0.091 0.000 0.817 320 P CB 0.476 32.232 31.700 0.093 0.000 0.785 321 L N -0.103 121.162 121.223 0.070 0.000 1.976 321 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 321 L C 2.748 179.676 176.870 0.096 0.000 1.071 321 L CA 1.900 56.782 54.840 0.071 0.000 0.746 321 L CB -1.368 40.721 42.059 0.051 0.000 0.890 321 L HN -0.007 nan 8.230 nan 0.000 0.432 322 S N -0.646 115.107 115.700 0.087 0.000 2.402 322 S HA -0.272 4.198 4.470 -0.000 0.000 0.233 322 S C 1.870 176.588 174.600 0.196 0.000 1.030 322 S CA 1.353 59.647 58.200 0.157 0.000 1.003 322 S CB -0.268 62.944 63.200 0.020 0.000 0.813 322 S HN 0.425 nan 8.310 nan 0.000 0.477 323 Q N 0.293 120.170 119.800 0.129 0.000 2.050 323 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 323 Q C 2.681 178.909 176.000 0.379 0.000 0.980 323 Q CA 1.847 57.796 55.803 0.243 0.000 0.840 323 Q CB -0.651 28.253 28.738 0.277 0.000 0.898 323 Q HN 0.806 nan 8.270 nan 0.000 0.424 324 T N 0.015 114.746 114.554 0.296 0.000 2.746 324 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 324 T C 1.839 176.668 174.700 0.215 0.000 1.039 324 T CA 0.838 63.112 62.100 0.290 0.000 1.142 324 T CB -0.389 68.581 68.868 0.171 0.000 0.866 324 T HN 0.058 nan 8.240 nan 0.000 0.444 325 L N 0.562 121.866 121.223 0.136 0.000 2.043 325 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 325 L C 2.176 179.063 176.870 0.028 0.000 1.075 325 L CA 1.422 56.242 54.840 -0.035 0.000 0.752 325 L CB -1.267 40.685 42.059 -0.178 0.000 0.891 325 L HN 0.360 nan 8.230 nan 0.000 0.432 326 F N -1.323 118.717 119.950 0.150 0.000 2.102 326 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 326 F C 1.949 177.681 175.800 -0.113 0.000 1.105 326 F CA 1.681 59.750 58.000 0.116 0.000 1.239 326 F CB -0.668 38.284 39.000 -0.079 0.000 0.991 326 F HN 0.099 nan 8.300 nan 0.000 0.474 327 W N -0.213 121.159 121.300 0.121 0.000 2.465 327 W HA -0.096 4.564 4.660 -0.000 0.000 0.268 327 W C 2.086 178.545 176.519 -0.101 0.000 1.242 327 W CA 0.260 57.577 57.345 -0.047 0.000 1.248 327 W CB -0.442 29.063 29.460 0.076 0.000 1.118 327 W HN 0.104 nan 8.180 nan 0.000 0.587 328 L N 0.099 121.393 121.223 0.119 0.000 1.961 328 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 328 L C 2.459 179.303 176.870 -0.044 0.000 1.072 328 L CA 1.658 56.517 54.840 0.032 0.000 0.749 328 L CB -1.486 40.561 42.059 -0.021 0.000 0.889 328 L HN 0.020 nan 8.230 nan 0.000 0.432 329 L N -1.097 120.045 121.223 -0.135 0.000 2.021 329 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 329 L C 2.368 179.144 176.870 -0.157 0.000 1.074 329 L CA 2.003 56.750 54.840 -0.155 0.000 0.760 329 L CB -0.911 41.032 42.059 -0.194 0.000 0.889 329 L HN 0.133 nan 8.230 nan 0.000 0.433 330 V N 0.175 119.922 119.914 -0.279 0.000 2.233 330 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 330 V C 2.844 178.904 176.094 -0.057 0.000 1.050 330 V CA 2.033 64.203 62.300 -0.216 0.000 1.010 330 V CB -1.429 30.283 31.823 -0.185 0.000 0.637 330 V HN 0.686 nan 8.190 nan 0.000 0.444 331 A N 0.344 123.172 122.820 0.013 0.000 1.927 331 A HA -0.357 3.963 4.320 -0.000 0.000 0.220 331 A C 2.132 179.730 177.584 0.023 0.000 1.185 331 A CA 2.437 54.490 52.037 0.028 0.000 0.639 331 A CB -0.969 18.055 19.000 0.041 0.000 0.820 331 A HN 0.623 nan 8.150 nan 0.000 0.451 332 N N 0.319 119.031 118.700 0.021 0.000 2.061 332 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 332 N C 1.618 177.161 175.510 0.056 0.000 1.030 332 N CA 1.952 55.033 53.050 0.052 0.000 0.856 332 N CB -0.475 38.046 38.487 0.057 0.000 1.023 332 N HN 0.535 nan 8.380 nan 0.000 0.424 333 L N 0.279 121.510 121.223 0.014 0.000 2.093 333 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 333 L C 2.563 179.433 176.870 -0.000 0.000 1.085 333 L CA 0.515 55.335 54.840 -0.033 0.000 0.755 333 L CB -0.372 41.597 42.059 -0.151 0.000 0.904 333 L HN 0.201 nan 8.230 nan 0.000 0.435 334 L N -0.264 120.963 121.223 0.006 0.000 1.989 334 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 334 L C 2.517 179.456 176.870 0.115 0.000 1.071 334 L CA 1.599 56.461 54.840 0.036 0.000 0.749 334 L CB -0.217 41.849 42.059 0.011 0.000 0.890 334 L HN 0.192 nan 8.230 nan 0.000 0.431 335 I N -0.565 120.086 120.570 0.135 0.000 2.163 335 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 335 I C 2.464 178.742 176.117 0.269 0.000 1.085 335 I CA 1.396 62.861 61.300 0.276 0.000 1.347 335 I CB -0.270 37.874 38.000 0.240 0.000 1.044 335 I HN 0.259 nan 8.210 nan 0.000 0.408 336 L N 0.022 121.334 121.223 0.149 0.000 2.043 336 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 336 L C 2.658 179.591 176.870 0.104 0.000 1.075 336 L CA 1.834 56.728 54.840 0.091 0.000 0.752 336 L CB -0.841 41.253 42.059 0.059 0.000 0.891 336 L HN 0.319 nan 8.230 nan 0.000 0.432 337 T N -1.344 113.302 114.554 0.154 0.000 2.652 337 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 337 T C 1.256 176.053 174.700 0.161 0.000 1.039 337 T CA 1.853 64.057 62.100 0.173 0.000 1.153 337 T CB -0.431 68.543 68.868 0.177 0.000 0.863 337 T HN 0.549 nan 8.240 nan 0.000 0.428 338 W N 2.219 123.509 121.300 -0.017 0.000 2.317 338 W HA -0.162 4.498 4.660 -0.000 0.000 0.318 338 W C 1.731 178.172 176.519 -0.130 0.000 1.227 338 W CA 0.750 58.055 57.345 -0.067 0.000 1.269 338 W CB -0.782 28.642 29.460 -0.060 0.000 1.155 338 W HN 0.075 nan 8.180 nan 0.000 0.484 339 I N 1.497 121.825 120.570 -0.403 0.000 2.194 339 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 339 I C 2.575 178.431 176.117 -0.436 0.000 1.093 339 I CA 2.033 62.929 61.300 -0.673 0.000 1.355 339 I CB -2.136 35.657 38.000 -0.345 0.000 1.046 339 I HN 0.281 nan 8.210 nan 0.000 0.413 340 G N 0.420 109.115 108.800 -0.175 0.000 2.462 340 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 340 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 340 G C 1.756 176.633 174.900 -0.039 0.000 1.121 340 G CA 1.283 46.374 45.100 -0.015 0.000 0.758 340 G HN 0.556 nan 8.290 nan 0.000 0.559 341 S N -0.921 114.688 115.700 -0.152 0.000 2.470 341 S HA 0.130 4.600 4.470 -0.000 0.000 0.225 341 S C 1.171 175.604 174.600 -0.279 0.000 1.006 341 S CA 0.240 58.351 58.200 -0.148 0.000 0.934 341 S CB 0.034 63.190 63.200 -0.073 0.000 0.778 341 S HN 0.280 nan 8.310 nan 0.000 0.517 342 Q N 2.148 121.629 119.800 -0.532 0.000 2.212 342 Q HA 0.508 4.847 4.340 -0.000 0.000 0.238 342 Q C -2.367 173.381 176.000 -0.420 0.000 0.955 342 Q CA -2.332 53.056 55.803 -0.691 0.000 0.906 342 Q CB 0.262 27.992 28.738 -1.680 0.000 1.215 342 Q HN 0.284 nan 8.270 nan 0.000 0.478 343 P HA 0.050 nan 4.420 nan 0.000 0.274 343 P C -0.395 176.935 177.300 0.049 0.000 1.264 343 P CA -0.219 62.843 63.100 -0.064 0.000 0.795 343 P CB 0.495 32.184 31.700 -0.018 0.000 1.064 344 V N 0.695 120.654 119.914 0.074 0.000 2.221 344 V HA 0.266 4.386 4.120 -0.000 0.000 0.258 344 V C 0.447 176.594 176.094 0.088 0.000 1.179 344 V CA 0.386 62.725 62.300 0.067 0.000 1.022 344 V CB -1.244 30.601 31.823 0.035 0.000 1.228 344 V HN 0.520 nan 8.190 nan 0.000 0.487 345 E N 0.552 120.827 120.200 0.126 0.000 2.445 345 E HA 0.384 4.734 4.350 -0.000 0.000 0.279 345 E C -1.201 175.407 176.600 0.013 0.000 1.018 345 E CA -1.144 55.300 56.400 0.074 0.000 0.816 345 E CB 1.892 31.624 29.700 0.054 0.000 1.356 345 E HN 0.636 nan 8.360 nan 0.000 0.462 346 H N 2.383 121.395 119.070 -0.098 0.000 2.790 346 H HA 0.106 4.662 4.556 -0.000 0.000 0.358 346 H C -1.538 173.579 175.328 -0.353 0.000 1.103 346 H CA -1.010 54.946 56.048 -0.153 0.000 1.426 346 H CB 0.929 30.630 29.762 -0.102 0.000 1.424 346 H HN 0.226 nan 8.280 nan 0.000 0.599 347 P HA -0.018 nan 4.420 nan 0.000 0.255 347 P C 0.849 177.887 177.300 -0.436 0.000 1.248 347 P CA 0.506 62.916 63.100 -1.150 0.000 0.807 347 P CB 0.175 31.335 31.700 -0.901 0.000 1.150 348 F N 0.644 120.440 119.950 -0.257 0.000 2.046 348 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 348 F C 2.569 178.265 175.800 -0.173 0.000 1.123 348 F CA 0.586 58.429 58.000 -0.261 0.000 1.199 348 F CB -0.959 37.863 39.000 -0.297 0.000 0.972 348 F HN -0.257 nan 8.300 nan 0.000 0.474 349 I N 0.147 120.774 120.570 0.094 0.000 2.113 349 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 349 I C 2.443 178.585 176.117 0.042 0.000 1.057 349 I CA 1.545 62.874 61.300 0.049 0.000 1.314 349 I CB -0.508 37.526 38.000 0.058 0.000 1.022 349 I HN 0.183 nan 8.210 nan 0.000 0.408 350 I N 0.969 121.576 120.570 0.062 0.000 2.202 350 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 350 I C 2.303 178.453 176.117 0.056 0.000 1.091 350 I CA 1.593 62.932 61.300 0.066 0.000 1.368 350 I CB -0.267 37.797 38.000 0.106 0.000 1.058 350 I HN 0.085 nan 8.210 nan 0.000 0.410 351 I N 0.666 121.269 120.570 0.055 0.000 2.194 351 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 351 I C 2.551 178.706 176.117 0.064 0.000 1.093 351 I CA 1.498 62.848 61.300 0.084 0.000 1.355 351 I CB -1.491 36.588 38.000 0.131 0.000 1.046 351 I HN 0.422 nan 8.210 nan 0.000 0.413 352 G N 0.428 109.241 108.800 0.022 0.000 2.639 352 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 352 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 352 G C 1.453 176.369 174.900 0.026 0.000 1.267 352 G CA 0.883 45.980 45.100 -0.005 0.000 0.801 352 G HN 0.421 nan 8.290 nan 0.000 0.592 353 Q N -0.680 119.135 119.800 0.025 0.000 2.197 353 Q HA -0.181 4.159 4.340 -0.000 0.000 0.211 353 Q C 2.762 178.800 176.000 0.064 0.000 0.993 353 Q CA 1.664 57.491 55.803 0.039 0.000 0.883 353 Q CB -0.267 28.489 28.738 0.031 0.000 0.916 353 Q HN 0.372 nan 8.270 nan 0.000 0.418 354 M N -0.095 119.544 119.600 0.066 0.000 2.067 354 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 354 M C 2.397 178.753 176.300 0.094 0.000 1.069 354 M CA 1.729 57.074 55.300 0.076 0.000 1.117 354 M CB -1.324 31.321 32.600 0.074 0.000 1.334 354 M HN 0.297 nan 8.290 nan 0.000 0.407 355 A N 0.111 122.990 122.820 0.098 0.000 1.908 355 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 355 A C 2.457 180.129 177.584 0.148 0.000 1.181 355 A CA 2.335 54.440 52.037 0.114 0.000 0.627 355 A CB -0.939 18.126 19.000 0.108 0.000 0.818 355 A HN 0.545 nan 8.150 nan 0.000 0.445 356 S N -0.500 115.284 115.700 0.140 0.000 2.383 356 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 356 S C 1.821 176.628 174.600 0.344 0.000 1.030 356 S CA 1.464 59.797 58.200 0.222 0.000 1.002 356 S CB -0.419 62.883 63.200 0.169 0.000 0.829 356 S HN 0.452 nan 8.310 nan 0.000 0.467 357 L N 2.430 123.787 121.223 0.224 0.000 2.027 357 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 357 L C 2.495 179.486 176.870 0.202 0.000 1.074 357 L CA 2.089 57.053 54.840 0.208 0.000 0.745 357 L CB -1.065 41.063 42.059 0.115 0.000 0.898 357 L HN 0.410 nan 8.230 nan 0.000 0.433 358 S N -1.676 114.111 115.700 0.145 0.000 2.400 358 S HA -0.298 4.172 4.470 -0.000 0.000 0.232 358 S C 2.070 176.718 174.600 0.081 0.000 1.025 358 S CA 1.258 59.511 58.200 0.087 0.000 0.993 358 S CB -1.279 61.958 63.200 0.061 0.000 0.808 358 S HN 0.561 nan 8.310 nan 0.000 0.478 359 Y N 2.074 122.382 120.300 0.013 0.000 2.049 359 Y HA -0.131 4.419 4.550 -0.000 0.000 0.277 359 Y C 1.859 177.675 175.900 -0.140 0.000 1.143 359 Y CA 1.560 59.599 58.100 -0.102 0.000 1.115 359 Y CB -0.902 37.457 38.460 -0.169 0.000 0.975 359 Y HN 0.249 nan 8.280 nan 0.000 0.487 360 F N -0.190 119.756 119.950 -0.007 0.000 2.293 360 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 360 F C 2.377 178.122 175.800 -0.093 0.000 1.086 360 F CA 1.707 59.655 58.000 -0.087 0.000 1.375 360 F CB -0.858 38.177 39.000 0.059 0.000 1.045 360 F HN 0.021 nan 8.300 nan 0.000 0.516 361 T N 0.455 115.066 114.554 0.094 0.000 2.737 361 T HA -0.121 4.228 4.350 -0.000 0.000 0.265 361 T C 2.159 176.816 174.700 -0.070 0.000 1.038 361 T CA 1.226 63.341 62.100 0.025 0.000 1.144 361 T CB -0.392 68.488 68.868 0.020 0.000 0.866 361 T HN 0.177 nan 8.240 nan 0.000 0.434 362 I N 0.773 121.247 120.570 -0.160 0.000 2.163 362 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 362 I C 2.279 178.241 176.117 -0.259 0.000 1.085 362 I CA 1.398 62.510 61.300 -0.313 0.000 1.347 362 I CB -0.351 37.410 38.000 -0.398 0.000 1.044 362 I HN 0.197 nan 8.210 nan 0.000 0.408 363 L N -0.170 120.945 121.223 -0.179 0.000 2.109 363 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 363 L C 2.387 179.277 176.870 0.034 0.000 1.086 363 L CA 1.038 55.873 54.840 -0.009 0.000 0.760 363 L CB -0.309 41.630 42.059 -0.199 0.000 0.910 363 L HN 0.251 nan 8.230 nan 0.000 0.437 364 L N -1.114 120.120 121.223 0.017 0.000 2.249 364 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 364 L C 2.017 178.914 176.870 0.045 0.000 1.090 364 L CA 1.000 55.875 54.840 0.058 0.000 0.802 364 L CB 0.138 42.257 42.059 0.099 0.000 0.947 364 L HN 0.211 nan 8.230 nan 0.000 0.453 365 I N -1.919 118.664 120.570 0.021 0.000 3.570 365 I HA -0.068 4.101 4.170 -0.000 0.000 0.270 365 I C 2.032 178.146 176.117 -0.004 0.000 1.162 365 I CA 0.066 61.373 61.300 0.012 0.000 1.413 365 I CB 0.171 38.175 38.000 0.007 0.000 1.437 365 I HN -0.028 nan 8.210 nan 0.000 0.457 366 L N 0.468 121.658 121.223 -0.055 0.000 1.955 366 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 366 L C 2.622 179.471 176.870 -0.034 0.000 1.072 366 L CA 2.038 56.823 54.840 -0.092 0.000 0.755 366 L CB -0.738 41.200 42.059 -0.201 0.000 0.888 366 L HN 0.182 nan 8.230 nan 0.000 0.432 367 F N 0.492 120.405 119.950 -0.061 0.000 2.045 367 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 367 F C 0.046 175.793 175.800 -0.088 0.000 1.114 367 F CA 1.743 59.696 58.000 -0.080 0.000 1.207 367 F CB -1.508 37.431 39.000 -0.101 0.000 0.964 367 F HN 0.209 nan 8.300 nan 0.000 0.486 368 P HA -0.089 nan 4.420 nan 0.000 0.219 368 P C 1.372 178.686 177.300 0.024 0.000 1.150 368 P CA 1.658 64.780 63.100 0.037 0.000 0.814 368 P CB -0.224 31.494 31.700 0.030 0.000 0.787 369 T N 0.915 115.488 114.554 0.031 0.000 2.668 369 T HA -0.050 4.300 4.350 -0.000 0.000 0.262 369 T C 1.894 176.604 174.700 0.017 0.000 1.045 369 T CA 0.927 63.038 62.100 0.017 0.000 1.152 369 T CB -0.596 68.277 68.868 0.009 0.000 0.864 369 T HN -0.059 nan 8.240 nan 0.000 0.419 370 I N 1.691 122.276 120.570 0.026 0.000 2.423 370 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 370 I C 2.735 178.867 176.117 0.025 0.000 1.151 370 I CA 1.225 62.541 61.300 0.028 0.000 1.421 370 I CB -1.753 36.272 38.000 0.041 0.000 1.079 370 I HN 0.315 nan 8.210 nan 0.000 0.431 371 G N 0.249 109.059 108.800 0.016 0.000 2.421 371 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 371 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 371 G C 1.701 176.584 174.900 -0.028 0.000 1.171 371 G CA 1.286 46.364 45.100 -0.037 0.000 0.775 371 G HN 0.297 nan 8.290 nan 0.000 0.543 372 T N 0.958 115.505 114.554 -0.012 0.000 2.708 372 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 372 T C 2.289 176.998 174.700 0.016 0.000 1.037 372 T CA 1.212 63.314 62.100 0.003 0.000 1.146 372 T CB -0.276 68.597 68.868 0.007 0.000 0.865 372 T HN 0.117 nan 8.240 nan 0.000 0.435 373 L N 1.272 122.504 121.223 0.015 0.000 2.042 373 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 373 L C 2.359 179.243 176.870 0.023 0.000 1.076 373 L CA 1.881 56.731 54.840 0.018 0.000 0.749 373 L CB -0.522 41.546 42.059 0.015 0.000 0.893 373 L HN 0.275 nan 8.230 nan 0.000 0.432 374 E N -0.761 119.452 120.200 0.023 0.000 2.118 374 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 374 E C 1.846 178.478 176.600 0.053 0.000 0.992 374 E CA 1.202 57.620 56.400 0.031 0.000 0.804 374 E CB -0.069 29.644 29.700 0.022 0.000 0.741 374 E HN 0.562 nan 8.360 nan 0.000 0.458 375 N N 0.668 119.406 118.700 0.062 0.000 2.188 375 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 375 N C 1.419 176.997 175.510 0.113 0.000 1.018 375 N CA 0.992 54.116 53.050 0.124 0.000 0.858 375 N CB -0.063 38.487 38.487 0.106 0.000 0.989 375 N HN 0.146 nan 8.380 nan 0.000 0.426 376 K N 0.424 120.861 120.400 0.062 0.000 2.097 376 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 376 K C 1.892 178.497 176.600 0.009 0.000 1.050 376 K CA 0.841 57.151 56.287 0.037 0.000 0.938 376 K CB -0.102 32.414 32.500 0.026 0.000 0.718 376 K HN 0.173 nan 8.250 nan 0.000 0.442 377 M N 0.495 120.101 119.600 0.009 0.000 2.549 377 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 377 M C 1.587 177.863 176.300 -0.039 0.000 1.076 377 M CA 1.116 56.411 55.300 -0.009 0.000 1.090 377 M CB 0.036 32.638 32.600 0.003 0.000 1.418 377 M HN 0.111 nan 8.290 nan 0.000 0.486 378 L N -0.590 120.603 121.223 -0.050 0.000 2.585 378 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 378 L C 0.253 176.931 176.870 -0.321 0.000 1.113 378 L CA -0.101 54.645 54.840 -0.156 0.000 0.876 378 L CB 0.094 42.094 42.059 -0.099 0.000 1.072 378 L HN 0.376 nan 8.230 nan 0.000 0.468 379 N N -0.597 117.988 118.700 -0.191 0.000 2.862 379 N HA -0.227 4.513 4.740 -0.000 0.000 0.246 379 N C -0.913 174.468 175.510 -0.215 0.000 1.101 379 N CA 0.560 53.502 53.050 -0.180 0.000 0.679 379 N CB -1.429 36.939 38.487 -0.199 0.000 0.986 379 N HN 0.336 nan 8.380 nan 0.000 0.557 380 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 380 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758