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 1wme_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDVARGIVKA DVAQSSYGLY GQGQIVAVAD TGLDTGRNDS SMHEAFRGKI DATA SEQUENCE TALYALGRTN NANDTNGHGT HVAGSVLGNG STNKGMAPQA NLVFQSIMDS DATA SEQUENCE GGGLGGLPSN LQTLFSQAYS AGARIHTNSW GAAVNGAYTT DSRNVDDYVR DATA SEQUENCE KNDMTILFAA GNEGPNGGTI SAPGTAKNAI TVGATENLRP SFGSYADNIN DATA SEQUENCE HVAQFSSRGP TKDGRIKPDV MAPGTFILSA RSSLAPDSSF WANHDSKYAY DATA SEQUENCE MGGTSMATPI VAGNVAQLRE HFVKNRGITP KPSLLKAALI AGAADIGLGY DATA SEQUENCE PNGNQGWGRV TLDKSLNVAY VNESSSLSTS QKATYSFTAT AGKPLKISLV DATA SEQUENCE WSDAPASTTA SVTLVNDLDL VITAPNGTQY VGNDFTSPYN DNWDGRNNVE DATA SEQUENCE NVFINAPQSG TYTIEVQAYN VPVGPQTFSL AIVN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.479 175.510 -0.051 0.000 1.280 1 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 1 N CB 0.000 38.436 38.487 -0.084 0.000 1.341 2 D N 0.140 120.500 120.400 -0.066 0.000 2.219 2 D HA 0.022 4.662 4.640 0.000 0.000 0.205 2 D C 1.809 178.102 176.300 -0.011 0.000 0.970 2 D CA 0.922 54.894 54.000 -0.047 0.000 0.851 2 D CB 0.082 40.846 40.800 -0.061 0.000 0.943 2 D HN 0.285 nan 8.370 nan 0.000 0.488 3 V N 0.814 120.735 119.914 0.012 0.000 2.500 3 V HA -0.035 4.085 4.120 0.000 0.000 0.243 3 V C 2.454 178.563 176.094 0.026 0.000 1.039 3 V CA 1.272 63.592 62.300 0.032 0.000 1.053 3 V CB -0.524 31.340 31.823 0.069 0.000 0.695 3 V HN 0.129 nan 8.190 nan 0.000 0.463 4 A N 0.557 123.392 122.820 0.026 0.000 1.940 4 A HA -0.280 4.040 4.320 0.000 0.000 0.219 4 A C 2.378 179.963 177.584 0.002 0.000 1.176 4 A CA 2.171 54.220 52.037 0.020 0.000 0.631 4 A CB -0.631 18.381 19.000 0.021 0.000 0.814 4 A HN 0.493 nan 8.150 nan 0.000 0.446 5 R N -0.495 120.000 120.500 -0.009 0.000 2.103 5 R HA -0.154 4.186 4.340 0.000 0.000 0.242 5 R C 2.191 178.480 176.300 -0.019 0.000 1.142 5 R CA 1.880 57.969 56.100 -0.020 0.000 0.960 5 R CB -0.736 29.550 30.300 -0.024 0.000 0.858 5 R HN 0.446 nan 8.270 nan 0.000 0.439 6 G N 0.722 109.516 108.800 -0.010 0.000 2.403 6 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 6 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 6 G C 1.499 176.394 174.900 -0.008 0.000 1.154 6 G CA 0.615 45.710 45.100 -0.009 0.000 0.784 6 G HN 0.283 nan 8.290 nan 0.000 0.538 7 I N 1.037 121.606 120.570 -0.001 0.000 2.252 7 I HA -0.135 4.035 4.170 0.000 0.000 0.245 7 I C 2.610 178.723 176.117 -0.007 0.000 1.102 7 I CA 1.161 62.461 61.300 0.001 0.000 1.385 7 I CB -0.082 37.926 38.000 0.012 0.000 1.064 7 I HN 0.168 nan 8.210 nan 0.000 0.414 8 V N -2.971 116.936 119.914 -0.011 0.000 3.649 8 V HA 0.169 4.289 4.120 0.000 0.000 0.275 8 V C 0.776 176.848 176.094 -0.037 0.000 1.281 8 V CA -0.199 62.089 62.300 -0.019 0.000 1.143 8 V CB -0.497 31.316 31.823 -0.016 0.000 0.892 8 V HN 0.401 nan 8.190 nan 0.000 0.441 9 K N -0.481 119.897 120.400 -0.037 0.000 3.291 9 K HA -0.224 4.096 4.320 0.000 0.000 0.290 9 K C 1.042 177.600 176.600 -0.071 0.000 1.235 9 K CA 1.034 57.292 56.287 -0.048 0.000 0.848 9 K CB -2.369 30.098 32.500 -0.055 0.000 1.295 9 K HN 0.896 nan 8.250 nan 0.000 0.497 10 A N 1.137 123.917 122.820 -0.067 0.000 2.015 10 A HA -0.180 4.140 4.320 0.000 0.000 0.219 10 A C 1.960 179.486 177.584 -0.097 0.000 1.163 10 A CA 1.783 53.765 52.037 -0.090 0.000 0.646 10 A CB -0.200 18.756 19.000 -0.073 0.000 0.806 10 A HN 0.535 nan 8.150 nan 0.000 0.448 11 D N 0.234 120.596 120.400 -0.063 0.000 2.117 11 D HA -0.127 4.513 4.640 0.000 0.000 0.197 11 D C 1.711 177.983 176.300 -0.048 0.000 0.987 11 D CA 1.638 55.608 54.000 -0.050 0.000 0.829 11 D CB -0.990 39.796 40.800 -0.024 0.000 0.961 11 D HN 0.233 nan 8.370 nan 0.000 0.460 12 V N 1.348 121.242 119.914 -0.034 0.000 2.358 12 V HA -0.139 3.981 4.120 0.000 0.000 0.246 12 V C 2.884 179.001 176.094 0.039 0.000 1.047 12 V CA 1.661 63.967 62.300 0.009 0.000 1.035 12 V CB -0.930 30.904 31.823 0.020 0.000 0.658 12 V HN 0.387 nan 8.190 nan 0.000 0.452 13 A N -0.739 122.041 122.820 -0.066 0.000 1.933 13 A HA -0.280 4.040 4.320 0.000 0.000 0.218 13 A C 2.191 179.689 177.584 -0.144 0.000 1.175 13 A CA 1.983 53.943 52.037 -0.129 0.000 0.628 13 A CB -0.396 18.460 19.000 -0.240 0.000 0.814 13 A HN 0.631 nan 8.150 nan 0.000 0.444 14 Q N -0.270 119.375 119.800 -0.257 0.000 1.994 14 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 14 Q C 2.598 178.459 176.000 -0.232 0.000 0.976 14 Q CA 1.987 57.467 55.803 -0.537 0.000 0.828 14 Q CB -0.274 28.133 28.738 -0.552 0.000 0.894 14 Q HN 0.823 nan 8.270 nan 0.000 0.432 15 S N -0.534 115.125 115.700 -0.068 0.000 2.406 15 S HA -0.007 4.463 4.470 0.000 0.000 0.228 15 S C 2.016 176.617 174.600 0.001 0.000 1.020 15 S CA 1.202 59.411 58.200 0.015 0.000 0.965 15 S CB -0.004 63.206 63.200 0.017 0.000 0.798 15 S HN 0.072 nan 8.310 nan 0.000 0.488 16 S N -0.265 115.435 115.700 -0.001 0.000 2.483 16 S HA 0.317 4.787 4.470 0.000 0.000 0.221 16 S C 0.768 175.227 174.600 -0.236 0.000 1.030 16 S CA 0.064 58.202 58.200 -0.104 0.000 0.925 16 S CB -0.203 62.924 63.200 -0.122 0.000 0.795 16 S HN 0.672 nan 8.310 nan 0.000 0.511 17 Y N 0.584 120.830 120.300 -0.090 0.000 2.444 17 Y HA 0.360 4.910 4.550 0.000 0.000 0.249 17 Y C 1.641 177.515 175.900 -0.043 0.000 1.134 17 Y CA -0.121 57.932 58.100 -0.079 0.000 1.261 17 Y CB 0.199 38.556 38.460 -0.172 0.000 1.143 17 Y HN 0.260 nan 8.280 nan 0.000 0.523 18 G N 1.268 110.107 108.800 0.065 0.000 2.198 18 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 18 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 18 G C -0.259 174.665 174.900 0.041 0.000 1.042 18 G CA 0.000 45.162 45.100 0.103 0.000 0.791 18 G HN 0.281 nan 8.290 nan 0.000 0.502 19 L N -0.029 121.084 121.223 -0.183 0.000 2.270 19 L HA 0.471 4.811 4.340 0.000 0.000 0.286 19 L C 0.791 177.442 176.870 -0.364 0.000 1.059 19 L CA -0.866 53.883 54.840 -0.152 0.000 0.839 19 L CB 0.447 42.433 42.059 -0.122 0.000 1.221 19 L HN 0.193 nan 8.230 nan 0.000 0.431 20 Y N 0.774 121.087 120.300 0.022 0.000 2.481 20 Y HA 0.269 4.819 4.550 -0.000 0.000 0.247 20 Y C 1.711 177.619 175.900 0.013 0.000 1.151 20 Y CA 0.154 58.261 58.100 0.012 0.000 1.238 20 Y CB 0.983 39.449 38.460 0.009 0.000 1.179 20 Y HN 0.759 nan 8.280 nan 0.000 0.524 21 G N 0.054 108.925 108.800 0.118 0.000 2.157 21 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 21 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 21 G C 0.227 175.179 174.900 0.086 0.000 0.979 21 G CA -0.090 45.060 45.100 0.083 0.000 0.650 21 G HN 0.262 nan 8.290 nan 0.000 0.529 22 Q N 0.445 120.309 119.800 0.107 0.000 2.315 22 Q HA 0.376 4.716 4.340 0.000 0.000 0.289 22 Q C 1.557 177.592 176.000 0.058 0.000 1.044 22 Q CA 1.921 57.770 55.803 0.076 0.000 0.920 22 Q CB 0.312 29.097 28.738 0.077 0.000 1.214 22 Q HN 1.675 nan 8.270 nan 0.000 0.392 23 G N 3.291 112.116 108.800 0.043 0.000 2.199 23 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 23 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 23 G C -0.026 174.890 174.900 0.027 0.000 0.982 23 G CA 0.205 45.324 45.100 0.032 0.000 0.632 23 G HN 0.578 nan 8.290 nan 0.000 0.529 24 Q N -0.072 119.748 119.800 0.034 0.000 2.222 24 Q HA 0.711 5.051 4.340 0.000 0.000 0.252 24 Q C 0.179 176.193 176.000 0.025 0.000 0.926 24 Q CA -0.301 55.518 55.803 0.027 0.000 0.899 24 Q CB 1.851 30.609 28.738 0.033 0.000 1.250 24 Q HN 0.505 nan 8.270 nan 0.000 0.441 25 I N 1.619 122.198 120.570 0.015 0.000 2.389 25 I HA 0.345 4.515 4.170 0.000 0.000 0.288 25 I C -0.548 175.578 176.117 0.015 0.000 0.999 25 I CA -0.957 60.353 61.300 0.016 0.000 1.129 25 I CB 1.873 39.877 38.000 0.007 0.000 1.288 25 I HN 0.122 nan 8.210 nan 0.000 0.444 26 V N 5.233 125.156 119.914 0.015 0.000 2.459 26 V HA 0.666 4.786 4.120 0.000 0.000 0.295 26 V C 0.340 176.416 176.094 -0.029 0.000 1.029 26 V CA -0.586 61.712 62.300 -0.003 0.000 0.874 26 V CB 1.627 33.448 31.823 -0.004 0.000 0.985 26 V HN 0.820 nan 8.190 nan 0.000 0.438 27 A N 4.439 127.214 122.820 -0.076 0.000 2.305 27 A HA 0.836 5.156 4.320 0.000 0.000 0.322 27 A C -0.687 176.664 177.584 -0.387 0.000 1.187 27 A CA -0.501 51.431 52.037 -0.175 0.000 0.825 27 A CB 1.279 20.220 19.000 -0.098 0.000 1.164 27 A HN 0.693 nan 8.150 nan 0.000 0.498 28 V N 1.673 121.350 119.914 -0.394 0.000 2.444 28 V HA 0.629 4.749 4.120 0.000 0.000 0.294 28 V C 0.307 175.997 176.094 -0.673 0.000 1.022 28 V CA -0.354 61.662 62.300 -0.474 0.000 0.850 28 V CB 1.423 33.065 31.823 -0.300 0.000 0.992 28 V HN 1.156 nan 8.190 nan 0.000 0.426 29 A N 3.836 126.409 122.820 -0.412 0.000 2.258 29 A HA 0.799 5.119 4.320 0.000 0.000 0.316 29 A C -0.433 177.078 177.584 -0.121 0.000 1.279 29 A CA -0.144 51.754 52.037 -0.232 0.000 0.876 29 A CB 0.600 19.707 19.000 0.179 0.000 1.170 29 A HN 0.844 nan 8.150 nan 0.000 0.520 30 D N 0.423 120.654 120.400 -0.282 0.000 2.865 30 D HA 0.156 4.796 4.640 0.000 0.000 0.343 30 D C 1.423 177.802 176.300 0.132 0.000 1.372 30 D CA 0.565 54.582 54.000 0.028 0.000 0.862 30 D CB 0.829 41.730 40.800 0.169 0.000 1.425 30 D HN 0.422 nan 8.370 nan 0.000 0.501 31 T N -1.420 113.277 114.554 0.238 0.000 2.674 31 T HA 0.280 4.630 4.350 0.000 0.000 0.265 31 T C 1.082 175.912 174.700 0.217 0.000 1.039 31 T CA 1.509 63.702 62.100 0.155 0.000 1.150 31 T CB -0.145 68.792 68.868 0.115 0.000 0.864 31 T HN 0.612 nan 8.240 nan 0.000 0.427 32 G N 0.003 108.980 108.800 0.295 0.000 2.441 32 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 32 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 32 G C -2.439 172.243 174.900 -0.363 0.000 1.393 32 G CA -0.740 44.420 45.100 0.099 0.000 0.796 32 G HN 0.517 nan 8.290 nan 0.000 0.494 33 L N 1.093 121.958 121.223 -0.596 0.000 2.427 33 L HA 0.574 4.914 4.340 0.000 0.000 0.264 33 L C 0.548 177.198 176.870 -0.366 0.000 0.989 33 L CA 0.429 54.794 54.840 -0.792 0.000 0.865 33 L CB 0.793 42.058 42.059 -1.323 0.000 1.209 33 L HN 1.017 nan 8.230 nan 0.000 0.430 34 D N 1.369 121.651 120.400 -0.196 0.000 3.910 34 D HA -0.392 4.248 4.640 0.000 0.000 0.153 34 D C 1.230 177.504 176.300 -0.044 0.000 0.802 34 D CA 2.915 56.889 54.000 -0.043 0.000 1.009 34 D CB -0.437 40.399 40.800 0.059 0.000 0.453 34 D HN 0.713 nan 8.370 nan 0.000 0.422 35 T N -2.301 112.239 114.554 -0.023 0.000 3.085 35 T HA 0.343 4.693 4.350 0.000 0.000 0.263 35 T C 1.796 176.472 174.700 -0.041 0.000 1.127 35 T CA 1.436 63.524 62.100 -0.020 0.000 1.103 35 T CB -0.328 68.536 68.868 -0.006 0.000 0.921 35 T HN 1.520 nan 8.240 nan 0.000 0.510 36 G N 1.443 110.195 108.800 -0.079 0.000 2.155 36 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 36 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 36 G C 0.032 174.900 174.900 -0.054 0.000 0.983 36 G CA 0.023 45.074 45.100 -0.082 0.000 0.676 36 G HN 0.701 nan 8.290 nan 0.000 0.528 37 R N -0.349 120.125 120.500 -0.044 0.000 2.480 37 R HA 0.382 4.722 4.340 0.000 0.000 0.306 37 R C -0.431 175.853 176.300 -0.027 0.000 0.958 37 R CA -0.947 55.137 56.100 -0.027 0.000 0.861 37 R CB 0.844 31.136 30.300 -0.014 0.000 1.171 37 R HN 0.064 nan 8.270 nan 0.000 0.445 38 N N 3.311 121.996 118.700 -0.026 0.000 3.050 38 N HA 0.008 4.748 4.740 0.000 0.000 0.289 38 N C -1.384 174.122 175.510 -0.007 0.000 1.209 38 N CA 0.107 53.146 53.050 -0.019 0.000 1.154 38 N CB -0.094 38.375 38.487 -0.029 0.000 1.444 38 N HN 0.607 nan 8.380 nan 0.000 0.529 39 D N -2.322 118.077 120.400 -0.001 0.000 2.895 39 D HA 0.146 4.786 4.640 0.000 0.000 0.320 39 D C 0.469 176.771 176.300 0.003 0.000 1.249 39 D CA -0.518 53.482 54.000 0.000 0.000 0.997 39 D CB -0.282 40.517 40.800 -0.002 0.000 1.430 39 D HN -0.023 nan 8.370 nan 0.000 0.558 40 S N -1.178 114.521 115.700 -0.001 0.000 2.603 40 S HA -0.047 4.423 4.470 0.000 0.000 0.229 40 S C 1.500 176.096 174.600 -0.007 0.000 0.972 40 S CA 0.832 59.029 58.200 -0.004 0.000 0.935 40 S CB -0.887 62.309 63.200 -0.008 0.000 0.769 40 S HN 0.575 nan 8.310 nan 0.000 0.536 41 S N 0.620 116.318 115.700 -0.004 0.000 2.496 41 S HA 0.182 4.652 4.470 0.000 0.000 0.224 41 S C 0.667 175.270 174.600 0.004 0.000 0.996 41 S CA -0.264 57.932 58.200 -0.006 0.000 0.927 41 S CB -0.658 62.539 63.200 -0.005 0.000 0.774 41 S HN 0.527 nan 8.310 nan 0.000 0.524 42 M N 3.796 123.409 119.600 0.022 0.000 2.245 42 M HA 0.180 4.660 4.480 0.000 0.000 0.344 42 M C 0.223 176.579 176.300 0.093 0.000 1.170 42 M CA -0.399 54.941 55.300 0.067 0.000 1.135 42 M CB -0.085 32.560 32.600 0.074 0.000 1.574 42 M HN 0.368 nan 8.290 nan 0.000 0.452 43 H N 3.859 122.957 119.070 0.047 0.000 3.152 43 H HA -0.090 4.466 4.556 0.000 0.000 0.319 43 H C 0.630 175.919 175.328 -0.064 0.000 0.994 43 H CA 1.509 57.554 56.048 -0.005 0.000 1.370 43 H CB 0.546 30.342 29.762 0.056 0.000 1.322 43 H HN 0.915 nan 8.280 nan 0.000 0.590 44 E N 3.580 123.667 120.200 -0.189 0.000 2.233 44 E HA -0.207 4.143 4.350 0.000 0.000 0.199 44 E C 1.746 178.327 176.600 -0.032 0.000 1.004 44 E CA 1.258 57.610 56.400 -0.079 0.000 0.819 44 E CB -0.129 29.491 29.700 -0.133 0.000 0.738 44 E HN 0.588 nan 8.360 nan 0.000 0.478 45 A N 0.159 122.984 122.820 0.009 0.000 2.067 45 A HA 0.004 4.324 4.320 0.000 0.000 0.219 45 A C 1.396 178.554 177.584 -0.709 0.000 1.158 45 A CA 0.913 52.648 52.037 -0.504 0.000 0.661 45 A CB -0.430 17.980 19.000 -0.984 0.000 0.801 45 A HN 0.403 nan 8.150 nan 0.000 0.452 46 F N -1.757 118.234 119.950 0.070 0.000 2.784 46 F HA 0.302 4.829 4.527 0.000 0.000 0.323 46 F C 0.878 176.682 175.800 0.007 0.000 1.085 46 F CA -0.685 57.322 58.000 0.011 0.000 1.196 46 F CB 0.247 39.225 39.000 -0.036 0.000 1.053 46 F HN -0.068 nan 8.300 nan 0.000 0.578 47 R N 1.457 122.036 120.500 0.131 0.000 2.504 47 R HA 0.250 4.590 4.340 0.000 0.000 0.291 47 R C 1.220 177.551 176.300 0.052 0.000 0.974 47 R CA 1.369 57.516 56.100 0.078 0.000 1.077 47 R CB -0.077 30.245 30.300 0.036 0.000 0.926 47 R HN 0.532 nan 8.270 nan 0.000 0.407 48 G N 3.718 112.544 108.800 0.044 0.000 2.176 48 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 48 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 48 G C 0.185 175.106 174.900 0.035 0.000 0.979 48 G CA 0.618 45.735 45.100 0.028 0.000 0.641 48 G HN 0.664 nan 8.290 nan 0.000 0.530 49 K N -0.235 120.200 120.400 0.059 0.000 2.564 49 K HA 0.520 4.840 4.320 0.000 0.000 0.205 49 K C 0.222 176.858 176.600 0.060 0.000 1.053 49 K CA -0.268 56.055 56.287 0.060 0.000 1.072 49 K CB 0.924 33.471 32.500 0.078 0.000 0.822 49 K HN 0.377 nan 8.250 nan 0.000 0.497 50 I N 1.486 122.080 120.570 0.040 0.000 2.307 50 I HA 0.077 4.247 4.170 0.000 0.000 0.289 50 I C 0.919 177.025 176.117 -0.017 0.000 1.021 50 I CA -0.260 61.046 61.300 0.010 0.000 1.224 50 I CB 1.632 39.624 38.000 -0.013 0.000 1.376 50 I HN 0.107 nan 8.210 nan 0.000 0.470 51 T N 4.641 119.181 114.554 -0.022 0.000 2.777 51 T HA 0.069 4.419 4.350 0.000 0.000 0.266 51 T C 0.631 175.280 174.700 -0.086 0.000 1.040 51 T CA 1.035 63.116 62.100 -0.032 0.000 1.141 51 T CB 0.110 68.969 68.868 -0.014 0.000 0.868 51 T HN 0.714 nan 8.240 nan 0.000 0.444 52 A N 0.282 123.002 122.820 -0.167 0.000 2.566 52 A HA 0.671 4.991 4.320 0.000 0.000 0.297 52 A C -2.109 175.195 177.584 -0.466 0.000 1.059 52 A CA -0.739 51.061 52.037 -0.396 0.000 0.691 52 A CB 1.369 19.986 19.000 -0.638 0.000 1.282 52 A HN 0.198 nan 8.150 nan 0.000 0.401 53 L N 2.206 123.144 121.223 -0.475 0.000 2.415 53 L HA 0.653 4.993 4.340 0.000 0.000 0.268 53 L C -1.837 174.928 176.870 -0.175 0.000 0.984 53 L CA -0.344 54.356 54.840 -0.233 0.000 0.853 53 L CB 0.479 42.469 42.059 -0.114 0.000 1.215 53 L HN 0.619 nan 8.230 nan 0.000 0.419 54 Y N 3.480 123.839 120.300 0.098 0.000 2.341 54 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 54 Y C 0.533 176.471 175.900 0.063 0.000 1.014 54 Y CA -1.106 57.031 58.100 0.062 0.000 1.111 54 Y CB 2.030 40.516 38.460 0.044 0.000 1.194 54 Y HN 0.711 nan 8.280 nan 0.000 0.462 55 A N 4.913 127.853 122.820 0.200 0.000 2.294 55 A HA 0.454 4.774 4.320 0.000 0.000 0.316 55 A C 0.158 177.783 177.584 0.069 0.000 1.359 55 A CA -0.389 51.716 52.037 0.113 0.000 0.956 55 A CB 0.022 19.066 19.000 0.073 0.000 1.155 55 A HN 1.036 nan 8.150 nan 0.000 0.544 56 L N 2.344 123.592 121.223 0.042 0.000 2.388 56 L HA 0.152 4.492 4.340 0.000 0.000 0.209 56 L C 2.362 179.215 176.870 -0.029 0.000 1.061 56 L CA 1.113 55.947 54.840 -0.009 0.000 0.834 56 L CB -0.096 41.940 42.059 -0.038 0.000 1.029 56 L HN 0.769 nan 8.230 nan 0.000 0.473 57 G N 0.255 109.040 108.800 -0.025 0.000 2.492 57 G HA2 0.033 3.993 3.960 0.000 0.000 0.214 57 G HA3 0.033 3.993 3.960 0.000 0.000 0.214 57 G C 0.654 175.539 174.900 -0.026 0.000 1.147 57 G CA -0.113 44.962 45.100 -0.041 0.000 0.809 57 G HN 0.168 nan 8.290 nan 0.000 0.533 58 R N 0.611 121.105 120.500 -0.009 0.000 2.502 58 R HA 0.390 4.730 4.340 0.000 0.000 0.300 58 R C -0.949 175.352 176.300 0.002 0.000 0.984 58 R CA -0.473 55.623 56.100 -0.007 0.000 0.882 58 R CB 1.593 31.890 30.300 -0.005 0.000 1.180 58 R HN -0.030 nan 8.270 nan 0.000 0.444 59 T N 2.985 117.539 114.554 -0.001 0.000 2.849 59 T HA -0.064 4.286 4.350 0.000 0.000 0.289 59 T C 0.620 175.326 174.700 0.011 0.000 1.010 59 T CA 0.579 62.682 62.100 0.005 0.000 1.161 59 T CB -0.197 68.671 68.868 -0.000 0.000 0.989 59 T HN 0.763 nan 8.240 nan 0.000 0.523 60 N N 1.258 119.971 118.700 0.021 0.000 2.693 60 N HA -0.200 4.540 4.740 0.000 0.000 0.249 60 N C -0.586 174.935 175.510 0.018 0.000 1.119 60 N CA 0.680 53.744 53.050 0.023 0.000 0.717 60 N CB -0.590 37.907 38.487 0.017 0.000 1.071 60 N HN 0.595 nan 8.380 nan 0.000 0.555 61 N N -0.315 118.397 118.700 0.019 0.000 2.558 61 N HA 0.567 5.307 4.740 0.000 0.000 0.285 61 N C -0.600 174.922 175.510 0.020 0.000 1.112 61 N CA -0.027 53.031 53.050 0.013 0.000 0.857 61 N CB 1.203 39.694 38.487 0.006 0.000 1.376 61 N HN 0.154 nan 8.380 nan 0.000 0.526 62 A N 3.171 126.001 122.820 0.016 0.000 2.545 62 A HA 0.151 4.471 4.320 0.000 0.000 0.277 62 A C 0.649 178.217 177.584 -0.026 0.000 1.301 62 A CA -0.648 51.403 52.037 0.024 0.000 0.935 62 A CB -0.894 18.127 19.000 0.034 0.000 1.093 62 A HN 0.811 nan 8.150 nan 0.000 0.519 63 N N -0.672 118.013 118.700 -0.025 0.000 2.317 63 N HA 0.182 4.922 4.740 0.000 0.000 0.245 63 N C -1.033 174.457 175.510 -0.034 0.000 1.294 63 N CA -0.318 52.707 53.050 -0.043 0.000 0.924 63 N CB 0.494 38.968 38.487 -0.022 0.000 1.186 63 N HN -0.046 nan 8.380 nan 0.000 0.495 64 D N -0.476 119.904 120.400 -0.034 0.000 2.408 64 D HA 0.134 4.774 4.640 0.000 0.000 0.261 64 D C 0.364 176.675 176.300 0.018 0.000 1.190 64 D CA -0.688 53.307 54.000 -0.008 0.000 0.910 64 D CB 0.664 41.446 40.800 -0.031 0.000 1.097 64 D HN 0.634 nan 8.370 nan 0.000 0.522 65 T N -0.009 114.554 114.554 0.016 0.000 3.148 65 T HA -0.047 4.303 4.350 0.000 0.000 0.253 65 T C 1.289 176.000 174.700 0.017 0.000 1.134 65 T CA 0.135 62.248 62.100 0.021 0.000 1.051 65 T CB 0.184 69.059 68.868 0.011 0.000 0.959 65 T HN 0.278 nan 8.240 nan 0.000 0.525 66 N N 1.282 119.989 118.700 0.011 0.000 2.428 66 N HA 0.118 4.858 4.740 0.000 0.000 0.181 66 N C 1.814 177.296 175.510 -0.046 0.000 1.028 66 N CA 1.491 54.530 53.050 -0.020 0.000 0.877 66 N CB 0.265 38.743 38.487 -0.015 0.000 1.064 66 N HN 0.542 nan 8.380 nan 0.000 0.434 67 G N 0.312 109.125 108.800 0.021 0.000 2.259 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 67 G C 0.936 175.878 174.900 0.070 0.000 1.001 67 G CA 0.489 45.622 45.100 0.056 0.000 0.627 67 G HN 0.570 nan 8.290 nan 0.000 0.501 68 H N 1.270 120.303 119.070 -0.061 0.000 2.290 68 H HA -0.081 4.475 4.556 0.000 0.000 0.298 68 H C 2.739 178.118 175.328 0.085 0.000 1.087 68 H CA 2.783 58.816 56.048 -0.025 0.000 1.291 68 H CB -0.609 29.132 29.762 -0.035 0.000 1.369 68 H HN 0.435 nan 8.280 nan 0.000 0.492 69 G N -0.724 108.233 108.800 0.262 0.000 2.432 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 69 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 69 G C 1.763 176.753 174.900 0.150 0.000 1.135 69 G CA 1.165 46.444 45.100 0.298 0.000 0.767 69 G HN 0.424 nan 8.290 nan 0.000 0.550 70 T N -0.335 114.246 114.554 0.045 0.000 2.777 70 T HA -0.090 4.260 4.350 0.000 0.000 0.266 70 T C 2.022 176.782 174.700 0.100 0.000 1.040 70 T CA 1.115 63.194 62.100 -0.035 0.000 1.141 70 T CB -0.354 68.514 68.868 0.000 0.000 0.868 70 T HN 0.375 nan 8.240 nan 0.000 0.444 71 H N 0.770 119.864 119.070 0.041 0.000 2.321 71 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 71 H C 2.280 177.608 175.328 -0.000 0.000 1.087 71 H CA 1.391 57.460 56.048 0.034 0.000 1.319 71 H CB -0.341 29.438 29.762 0.030 0.000 1.379 71 H HN 0.142 nan 8.280 nan 0.000 0.501 72 V N 1.274 121.242 119.914 0.090 0.000 2.255 72 V HA -0.280 3.840 4.120 0.000 0.000 0.247 72 V C 3.041 179.169 176.094 0.057 0.000 1.051 72 V CA 1.767 64.083 62.300 0.025 0.000 1.018 72 V CB -1.212 30.592 31.823 -0.032 0.000 0.641 72 V HN 0.576 nan 8.190 nan 0.000 0.445 73 A N 0.325 123.206 122.820 0.102 0.000 1.972 73 A HA -0.106 4.214 4.320 0.000 0.000 0.219 73 A C 2.391 180.135 177.584 0.267 0.000 1.169 73 A CA 1.888 53.998 52.037 0.121 0.000 0.635 73 A CB -1.176 17.784 19.000 -0.067 0.000 0.810 73 A HN 0.561 nan 8.150 nan 0.000 0.446 74 G N -0.940 108.040 108.800 0.301 0.000 2.432 74 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 74 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 74 G C 1.732 176.650 174.900 0.029 0.000 1.135 74 G CA 1.272 46.491 45.100 0.199 0.000 0.767 74 G HN 0.499 nan 8.290 nan 0.000 0.550 75 S N -0.299 115.389 115.700 -0.021 0.000 2.436 75 S HA -0.007 4.463 4.470 0.000 0.000 0.228 75 S C 2.477 177.078 174.600 0.001 0.000 1.014 75 S CA 0.714 58.889 58.200 -0.042 0.000 0.950 75 S CB 0.087 63.254 63.200 -0.055 0.000 0.784 75 S HN 0.211 nan 8.310 nan 0.000 0.504 76 V N 1.619 121.553 119.914 0.034 0.000 2.270 76 V HA -0.075 4.045 4.120 0.000 0.000 0.245 76 V C 1.289 177.415 176.094 0.053 0.000 1.043 76 V CA 1.574 63.896 62.300 0.037 0.000 1.014 76 V CB -0.521 31.328 31.823 0.043 0.000 0.645 76 V HN 0.608 nan 8.190 nan 0.000 0.447 77 L N -2.195 119.084 121.223 0.094 0.000 3.695 77 L HA 0.599 4.939 4.340 0.000 0.000 0.349 77 L C 0.670 177.587 176.870 0.079 0.000 1.304 77 L CA 0.049 54.945 54.840 0.093 0.000 1.078 77 L CB -0.864 41.260 42.059 0.109 0.000 1.440 77 L HN 0.003 nan 8.230 nan 0.000 0.620 78 G N 0.773 109.595 108.800 0.036 0.000 2.414 78 G HA2 0.214 4.174 3.960 0.000 0.000 0.236 78 G HA3 0.214 4.174 3.960 0.000 0.000 0.236 78 G C 0.019 174.853 174.900 -0.109 0.000 1.293 78 G CA 0.208 45.213 45.100 -0.158 0.000 0.869 78 G HN 0.300 nan 8.290 nan 0.000 0.556 79 N N 0.840 119.453 118.700 -0.144 0.000 2.599 79 N HA 0.261 5.001 4.740 0.000 0.000 0.309 79 N C 0.778 176.249 175.510 -0.066 0.000 1.743 79 N CA 0.105 53.111 53.050 -0.073 0.000 0.918 79 N CB 0.283 38.745 38.487 -0.041 0.000 1.339 79 N HN 0.612 nan 8.380 nan 0.000 0.493 80 G N -1.052 107.722 108.800 -0.043 0.000 2.563 80 G HA2 0.187 4.147 3.960 0.000 0.000 0.283 80 G HA3 0.187 4.147 3.960 0.000 0.000 0.283 80 G C 0.938 175.836 174.900 -0.003 0.000 1.309 80 G CA -0.045 45.077 45.100 0.038 0.000 1.022 80 G HN 0.291 nan 8.290 nan 0.000 0.501 81 S N -1.662 114.045 115.700 0.012 0.000 2.453 81 S HA 0.059 4.529 4.470 0.000 0.000 0.231 81 S C 1.127 175.669 174.600 -0.096 0.000 1.005 81 S CA 1.160 59.340 58.200 -0.034 0.000 0.949 81 S CB -0.464 62.729 63.200 -0.012 0.000 0.774 81 S HN 1.043 nan 8.310 nan 0.000 0.510 82 T N -1.213 113.217 114.554 -0.207 0.000 2.901 82 T HA 0.558 4.908 4.350 0.000 0.000 0.293 82 T C -0.592 173.786 174.700 -0.536 0.000 1.084 82 T CA -0.910 60.986 62.100 -0.339 0.000 1.008 82 T CB 1.021 69.669 68.868 -0.366 0.000 1.170 82 T HN 0.051 nan 8.240 nan 0.000 0.509 83 N N 0.313 118.750 118.700 -0.437 0.000 2.740 83 N HA -0.144 4.596 4.740 0.000 0.000 0.248 83 N C -0.475 174.872 175.510 -0.273 0.000 1.062 83 N CA 0.635 53.428 53.050 -0.428 0.000 0.704 83 N CB -1.118 36.931 38.487 -0.730 0.000 0.968 83 N HN 0.730 nan 8.380 nan 0.000 0.547 84 K N 0.389 120.684 120.400 -0.175 0.000 2.336 84 K HA 0.269 4.589 4.320 0.000 0.000 0.262 84 K C 1.435 177.992 176.600 -0.073 0.000 0.992 84 K CA 0.422 56.650 56.287 -0.099 0.000 0.927 84 K CB 0.451 32.920 32.500 -0.051 0.000 0.956 84 K HN 0.259 nan 8.250 nan 0.000 0.495 85 G N 0.821 109.596 108.800 -0.043 0.000 2.653 85 G HA2 0.025 3.985 3.960 0.000 0.000 0.265 85 G HA3 0.025 3.985 3.960 0.000 0.000 0.265 85 G C 0.857 175.756 174.900 -0.002 0.000 1.237 85 G CA -0.589 44.500 45.100 -0.019 0.000 0.946 85 G HN 0.447 nan 8.290 nan 0.000 0.522 86 M N 0.095 119.694 119.600 -0.002 0.000 2.319 86 M HA 0.092 4.572 4.480 0.000 0.000 0.265 86 M C 1.550 177.852 176.300 0.003 0.000 1.068 86 M CA 0.706 56.000 55.300 -0.010 0.000 1.118 86 M CB -0.689 31.900 32.600 -0.019 0.000 1.395 86 M HN 0.495 nan 8.290 nan 0.000 0.435 87 A N 1.318 124.156 122.820 0.030 0.000 3.105 87 A HA 0.481 4.801 4.320 0.000 0.000 0.336 87 A C -1.840 175.797 177.584 0.089 0.000 1.042 87 A CA -0.990 51.081 52.037 0.056 0.000 0.851 87 A CB 0.055 19.079 19.000 0.041 0.000 1.068 87 A HN 0.084 nan 8.150 nan 0.000 0.477 88 P HA -0.082 nan 4.420 nan 0.000 0.237 88 P C 0.520 177.864 177.300 0.073 0.000 1.178 88 P CA 0.984 64.135 63.100 0.085 0.000 0.766 88 P CB 0.436 32.185 31.700 0.082 0.000 0.876 89 Q N -0.959 118.906 119.800 0.107 0.000 2.282 89 Q HA 0.277 4.617 4.340 0.000 0.000 0.206 89 Q C 0.833 176.874 176.000 0.068 0.000 0.878 89 Q CA -0.285 55.560 55.803 0.069 0.000 0.944 89 Q CB 0.489 29.272 28.738 0.074 0.000 1.100 89 Q HN 0.137 nan 8.270 nan 0.000 0.509 90 A N 1.639 124.503 122.820 0.074 0.000 2.386 90 A HA 0.296 4.616 4.320 0.000 0.000 0.248 90 A C 0.290 177.911 177.584 0.061 0.000 1.082 90 A CA -0.265 51.809 52.037 0.062 0.000 0.789 90 A CB 0.347 19.382 19.000 0.058 0.000 1.025 90 A HN 0.095 nan 8.150 nan 0.000 0.490 91 N N -0.566 118.164 118.700 0.050 0.000 2.489 91 N HA 0.529 5.269 4.740 0.000 0.000 0.284 91 N C -1.121 174.419 175.510 0.049 0.000 1.158 91 N CA -0.392 52.688 53.050 0.049 0.000 0.965 91 N CB 1.554 40.061 38.487 0.032 0.000 1.195 91 N HN 0.523 nan 8.380 nan 0.000 0.506 92 L N 1.125 122.380 121.223 0.053 0.000 2.341 92 L HA 0.494 4.834 4.340 0.000 0.000 0.278 92 L C -1.163 175.719 176.870 0.020 0.000 1.005 92 L CA -0.657 54.212 54.840 0.050 0.000 0.818 92 L CB 1.556 43.661 42.059 0.077 0.000 1.259 92 L HN 0.184 nan 8.230 nan 0.000 0.418 93 V N 5.876 125.798 119.914 0.012 0.000 2.370 93 V HA 0.403 4.523 4.120 0.000 0.000 0.283 93 V C -0.697 175.404 176.094 0.012 0.000 1.023 93 V CA -0.312 61.983 62.300 -0.008 0.000 0.857 93 V CB 1.132 32.972 31.823 0.029 0.000 0.985 93 V HN 0.640 nan 8.190 nan 0.000 0.443 94 F N 4.107 123.975 119.950 -0.137 0.000 2.493 94 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 94 F C 0.191 175.972 175.800 -0.032 0.000 1.126 94 F CA -0.334 57.600 58.000 -0.109 0.000 0.937 94 F CB 1.740 40.639 39.000 -0.167 0.000 1.146 94 F HN 0.440 nan 8.300 nan 0.000 0.442 95 Q N 4.010 123.634 119.800 -0.293 0.000 2.400 95 Q HA 0.234 4.574 4.340 0.000 0.000 0.255 95 Q C -0.588 175.345 176.000 -0.113 0.000 1.008 95 Q CA -0.647 55.134 55.803 -0.038 0.000 0.841 95 Q CB 1.722 30.464 28.738 0.007 0.000 1.220 95 Q HN 0.550 nan 8.270 nan 0.000 0.474 96 S N 3.592 119.392 115.700 0.167 0.000 2.422 96 S HA 0.227 4.697 4.470 0.000 0.000 0.283 96 S C 0.761 175.391 174.600 0.050 0.000 1.163 96 S CA -0.490 57.835 58.200 0.210 0.000 1.054 96 S CB -0.018 63.326 63.200 0.241 0.000 0.967 96 S HN 0.682 nan 8.310 nan 0.000 0.499 97 I N 2.910 123.467 120.570 -0.022 0.000 4.018 97 I HA 0.399 4.569 4.170 0.000 0.000 0.337 97 I C 0.573 176.630 176.117 -0.101 0.000 1.327 97 I CA -0.389 60.846 61.300 -0.107 0.000 1.100 97 I CB 0.029 37.885 38.000 -0.239 0.000 1.025 97 I HN 0.499 nan 8.210 nan 0.000 0.396 98 M N 3.802 123.375 119.600 -0.045 0.000 2.217 98 M HA 0.169 4.649 4.480 0.000 0.000 0.354 98 M C -0.381 175.892 176.300 -0.045 0.000 1.225 98 M CA -0.022 55.247 55.300 -0.051 0.000 1.137 98 M CB 0.616 33.204 32.600 -0.020 0.000 1.576 98 M HN 0.341 nan 8.290 nan 0.000 0.461 99 D N 2.191 122.557 120.400 -0.057 0.000 2.478 99 D HA 0.266 4.906 4.640 0.000 0.000 0.263 99 D C 0.409 176.688 176.300 -0.034 0.000 1.153 99 D CA -0.693 53.280 54.000 -0.046 0.000 1.038 99 D CB 0.563 41.330 40.800 -0.055 0.000 1.120 99 D HN 0.563 nan 8.370 nan 0.000 0.564 100 S N -1.116 114.567 115.700 -0.029 0.000 2.440 100 S HA -0.017 4.453 4.470 0.000 0.000 0.238 100 S C 1.786 176.372 174.600 -0.024 0.000 1.010 100 S CA 1.050 59.237 58.200 -0.022 0.000 0.972 100 S CB -0.506 62.683 63.200 -0.019 0.000 0.774 100 S HN 0.724 nan 8.310 nan 0.000 0.501 101 G N -0.420 108.362 108.800 -0.030 0.000 3.088 101 G HA2 0.420 4.380 3.960 0.000 0.000 0.217 101 G HA3 0.420 4.380 3.960 0.000 0.000 0.217 101 G C 0.910 175.789 174.900 -0.035 0.000 1.159 101 G CA 0.233 45.315 45.100 -0.030 0.000 0.760 101 G HN 0.730 nan 8.290 nan 0.000 0.550 102 G N -1.077 107.699 108.800 -0.039 0.000 2.141 102 G HA2 -0.008 3.952 3.960 0.000 0.000 0.242 102 G HA3 -0.008 3.952 3.960 0.000 0.000 0.242 102 G C 0.726 175.590 174.900 -0.061 0.000 0.982 102 G CA 0.288 45.360 45.100 -0.046 0.000 0.662 102 G HN 1.006 nan 8.290 nan 0.000 0.527 103 G N -1.108 107.654 108.800 -0.064 0.000 2.535 103 G HA2 0.603 4.563 3.960 0.000 0.000 0.303 103 G HA3 0.603 4.563 3.960 0.000 0.000 0.303 103 G C 0.586 175.423 174.900 -0.104 0.000 1.237 103 G CA -0.869 44.185 45.100 -0.077 0.000 0.986 103 G HN 0.591 nan 8.290 nan 0.000 0.494 104 L N 1.402 122.544 121.223 -0.134 0.000 3.073 104 L HA 0.224 4.564 4.340 0.000 0.000 0.242 104 L C 2.124 178.871 176.870 -0.205 0.000 1.317 104 L CA -0.188 54.531 54.840 -0.202 0.000 1.081 104 L CB 0.422 42.312 42.059 -0.282 0.000 1.456 104 L HN 0.744 nan 8.230 nan 0.000 0.525 105 G N -0.122 108.593 108.800 -0.141 0.000 2.559 105 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 105 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 105 G C 1.438 176.261 174.900 -0.128 0.000 1.126 105 G CA 0.667 45.693 45.100 -0.122 0.000 0.778 105 G HN 0.549 nan 8.290 nan 0.000 0.543 106 G N 0.312 109.029 108.800 -0.139 0.000 2.509 106 G HA2 0.073 4.033 3.960 0.000 0.000 0.218 106 G HA3 0.073 4.033 3.960 0.000 0.000 0.218 106 G C 0.751 175.546 174.900 -0.175 0.000 1.124 106 G CA -0.342 44.679 45.100 -0.132 0.000 0.776 106 G HN 0.407 nan 8.290 nan 0.000 0.547 107 L N 2.376 123.450 121.223 -0.247 0.000 2.499 107 L HA 0.198 4.538 4.340 0.000 0.000 0.273 107 L C -1.465 175.287 176.870 -0.197 0.000 1.195 107 L CA -1.495 53.175 54.840 -0.283 0.000 0.882 107 L CB 0.583 42.394 42.059 -0.414 0.000 1.133 107 L HN 0.061 nan 8.230 nan 0.000 0.483 108 P HA 0.094 nan 4.420 nan 0.000 0.274 108 P C 0.403 177.626 177.300 -0.128 0.000 1.237 108 P CA -0.560 62.454 63.100 -0.144 0.000 0.793 108 P CB 1.032 32.641 31.700 -0.151 0.000 0.977 109 S N 0.077 115.719 115.700 -0.096 0.000 2.383 109 S HA -0.112 4.358 4.470 0.000 0.000 0.227 109 S C 0.934 175.492 174.600 -0.070 0.000 1.026 109 S CA 0.628 58.783 58.200 -0.074 0.000 0.981 109 S CB -0.690 62.476 63.200 -0.056 0.000 0.818 109 S HN 0.532 nan 8.310 nan 0.000 0.472 110 N N 1.151 119.802 118.700 -0.080 0.000 2.485 110 N HA 0.332 5.072 4.740 0.000 0.000 0.243 110 N C 0.496 175.920 175.510 -0.142 0.000 0.987 110 N CA -0.361 52.642 53.050 -0.078 0.000 0.940 110 N CB 0.750 39.204 38.487 -0.054 0.000 1.122 110 N HN 0.286 nan 8.380 nan 0.000 0.509 111 L N 2.398 123.523 121.223 -0.164 0.000 2.349 111 L HA -0.168 4.172 4.340 0.000 0.000 0.220 111 L C 1.946 178.459 176.870 -0.596 0.000 1.130 111 L CA 0.964 55.577 54.840 -0.378 0.000 0.791 111 L CB -0.071 41.809 42.059 -0.299 0.000 0.918 111 L HN 0.588 nan 8.230 nan 0.000 0.444 112 Q N -0.795 118.856 119.800 -0.249 0.000 2.226 112 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 112 Q C 2.071 177.924 176.000 -0.244 0.000 0.975 112 Q CA 1.729 57.428 55.803 -0.173 0.000 0.866 112 Q CB -0.250 28.546 28.738 0.098 0.000 0.915 112 Q HN 0.494 nan 8.270 nan 0.000 0.440 113 T N 1.523 115.947 114.554 -0.216 0.000 2.788 113 T HA -0.132 4.218 4.350 0.000 0.000 0.268 113 T C 1.771 176.332 174.700 -0.230 0.000 1.044 113 T CA 0.826 62.824 62.100 -0.170 0.000 1.139 113 T CB -0.174 68.610 68.868 -0.139 0.000 0.867 113 T HN 0.140 nan 8.240 nan 0.000 0.454 114 L N 0.551 121.542 121.223 -0.386 0.000 1.994 114 L HA 0.033 4.373 4.340 0.000 0.000 0.208 114 L C 1.983 178.658 176.870 -0.324 0.000 1.071 114 L CA 1.770 56.382 54.840 -0.380 0.000 0.745 114 L CB -0.688 41.058 42.059 -0.522 0.000 0.892 114 L HN 0.301 nan 8.230 nan 0.000 0.431 115 F N -1.287 118.425 119.950 -0.397 0.000 2.186 115 F HA -0.181 4.346 4.527 0.000 0.000 0.299 115 F C 2.530 178.188 175.800 -0.237 0.000 1.090 115 F CA 0.859 58.528 58.000 -0.552 0.000 1.307 115 F CB -0.701 37.604 39.000 -1.158 0.000 1.019 115 F HN 0.023 nan 8.300 nan 0.000 0.489 116 S N -0.158 115.519 115.700 -0.039 0.000 2.370 116 S HA -0.292 4.178 4.470 0.000 0.000 0.226 116 S C 1.986 176.685 174.600 0.166 0.000 1.033 116 S CA 1.447 59.739 58.200 0.153 0.000 1.011 116 S CB -0.469 62.791 63.200 0.100 0.000 0.852 116 S HN 0.447 nan 8.310 nan 0.000 0.457 117 Q N 0.722 120.556 119.800 0.057 0.000 2.084 117 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 117 Q C 2.177 178.271 176.000 0.157 0.000 0.978 117 Q CA 1.487 57.305 55.803 0.026 0.000 0.844 117 Q CB -0.306 28.365 28.738 -0.112 0.000 0.898 117 Q HN 0.563 nan 8.270 nan 0.000 0.426 118 A N -0.366 122.595 122.820 0.236 0.000 1.929 118 A HA -0.176 4.144 4.320 0.000 0.000 0.216 118 A C 1.843 179.602 177.584 0.292 0.000 1.176 118 A CA 1.088 53.313 52.037 0.314 0.000 0.628 118 A CB -0.950 18.304 19.000 0.423 0.000 0.816 118 A HN 0.643 nan 8.150 nan 0.000 0.444 119 Y N 1.718 122.141 120.300 0.204 0.000 2.165 119 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 119 Y C 2.955 178.942 175.900 0.145 0.000 1.155 119 Y CA 2.225 60.438 58.100 0.188 0.000 1.164 119 Y CB -0.173 38.434 38.460 0.245 0.000 0.978 119 Y HN 0.451 nan 8.280 nan 0.000 0.513 120 S N -0.325 115.557 115.700 0.303 0.000 2.447 120 S HA -0.105 4.365 4.470 0.000 0.000 0.233 120 S C 1.923 176.603 174.600 0.133 0.000 1.006 120 S CA 0.703 59.025 58.200 0.203 0.000 0.957 120 S CB -0.646 62.657 63.200 0.172 0.000 0.773 120 S HN 0.432 nan 8.310 nan 0.000 0.507 121 A N 0.333 123.245 122.820 0.154 0.000 2.238 121 A HA 0.580 4.900 4.320 0.000 0.000 0.208 121 A C 1.720 179.335 177.584 0.052 0.000 1.177 121 A CA 0.611 52.729 52.037 0.135 0.000 0.804 121 A CB -0.881 18.248 19.000 0.215 0.000 0.823 121 A HN 1.507 nan 8.150 nan 0.000 0.482 122 G N -2.243 106.547 108.800 -0.018 0.000 2.211 122 G HA2 0.158 4.118 3.960 0.000 0.000 0.201 122 G HA3 0.158 4.118 3.960 0.000 0.000 0.201 122 G C 0.421 175.261 174.900 -0.100 0.000 0.997 122 G CA 0.004 45.055 45.100 -0.083 0.000 0.652 122 G HN 1.475 nan 8.290 nan 0.000 0.500 123 A N 0.343 123.141 122.820 -0.036 0.000 2.440 123 A HA 0.699 5.019 4.320 0.000 0.000 0.251 123 A C 1.231 178.803 177.584 -0.019 0.000 1.089 123 A CA 0.351 52.393 52.037 0.009 0.000 0.779 123 A CB 0.309 19.369 19.000 0.101 0.000 1.022 123 A HN 0.259 nan 8.150 nan 0.000 0.492 124 R N 1.149 121.652 120.500 0.006 0.000 2.509 124 R HA 0.329 4.669 4.340 0.000 0.000 0.297 124 R C -0.770 175.576 176.300 0.078 0.000 0.951 124 R CA 0.343 56.466 56.100 0.038 0.000 1.103 124 R CB 0.050 30.345 30.300 -0.008 0.000 1.283 124 R HN 0.732 nan 8.270 nan 0.000 0.534 125 I N 0.489 121.101 120.570 0.071 0.000 2.533 125 I HA 0.291 4.461 4.170 0.000 0.000 0.290 125 I C -0.548 175.613 176.117 0.074 0.000 1.056 125 I CA -0.793 60.539 61.300 0.054 0.000 1.057 125 I CB 2.431 40.442 38.000 0.018 0.000 1.240 125 I HN -0.086 nan 8.210 nan 0.000 0.423 126 H N 4.069 123.110 119.070 -0.048 0.000 2.840 126 H HA 0.422 4.978 4.556 0.000 0.000 0.340 126 H C -1.626 173.610 175.328 -0.153 0.000 1.004 126 H CA -0.166 55.848 56.048 -0.056 0.000 1.288 126 H CB 2.189 31.938 29.762 -0.022 0.000 1.607 126 H HN 0.575 nan 8.280 nan 0.000 0.522 127 T N 3.943 118.332 114.554 -0.274 0.000 2.841 127 T HA 0.449 4.799 4.350 0.000 0.000 0.283 127 T C -1.016 173.510 174.700 -0.291 0.000 1.000 127 T CA -0.737 61.212 62.100 -0.252 0.000 0.977 127 T CB 0.384 69.150 68.868 -0.169 0.000 0.979 127 T HN 0.739 nan 8.240 nan 0.000 0.446 128 N N 2.399 120.831 118.700 -0.447 0.000 2.577 128 N HA 0.308 5.048 4.740 0.000 0.000 0.275 128 N C -0.945 174.284 175.510 -0.469 0.000 1.091 128 N CA -0.542 52.164 53.050 -0.572 0.000 0.843 128 N CB 1.736 39.373 38.487 -1.416 0.000 1.295 128 N HN 0.329 nan 8.380 nan 0.000 0.530 129 S N 2.849 118.507 115.700 -0.069 0.000 3.548 129 S HA 0.248 4.718 4.470 0.000 0.000 0.195 129 S C -0.880 173.899 174.600 0.298 0.000 1.432 129 S CA -0.732 57.532 58.200 0.107 0.000 1.087 129 S CB -0.561 62.752 63.200 0.189 0.000 1.337 129 S HN 0.587 nan 8.310 nan 0.000 0.505 130 W N -0.727 120.686 121.300 0.188 0.000 3.066 130 W HA 0.717 5.377 4.660 0.000 0.000 0.330 130 W C -0.360 176.281 176.519 0.202 0.000 1.253 130 W CA -1.150 56.283 57.345 0.147 0.000 1.187 130 W CB 0.724 30.240 29.460 0.093 0.000 1.434 130 W HN 0.347 nan 8.180 nan 0.000 0.572 131 G N -0.305 108.782 108.800 0.478 0.000 2.316 131 G HA2 0.606 4.566 3.960 0.000 0.000 0.296 131 G HA3 0.606 4.566 3.960 0.000 0.000 0.296 131 G C -2.349 172.672 174.900 0.202 0.000 1.399 131 G CA -0.200 45.069 45.100 0.281 0.000 0.833 131 G HN 1.096 nan 8.290 nan 0.000 0.565 132 A N -0.641 122.250 122.820 0.118 0.000 2.330 132 A HA 0.895 5.215 4.320 0.000 0.000 0.327 132 A C 0.463 178.073 177.584 0.043 0.000 1.155 132 A CA 0.237 52.319 52.037 0.075 0.000 0.803 132 A CB 1.408 20.443 19.000 0.059 0.000 1.208 132 A HN 2.358 nan 8.150 nan 0.000 0.477 133 A N 2.182 125.025 122.820 0.039 0.000 2.805 133 A HA 0.456 4.776 4.320 0.000 0.000 0.301 133 A C 0.651 178.249 177.584 0.023 0.000 1.557 133 A CA 0.226 52.282 52.037 0.033 0.000 1.254 133 A CB -0.968 18.053 19.000 0.035 0.000 1.114 133 A HN 1.855 nan 8.150 nan 0.000 0.553 134 V N -0.829 119.095 119.914 0.017 0.000 3.214 134 V HA 0.229 4.349 4.120 0.000 0.000 0.330 134 V C 0.409 176.512 176.094 0.016 0.000 1.403 134 V CA -0.274 62.034 62.300 0.014 0.000 1.143 134 V CB -1.306 30.521 31.823 0.007 0.000 1.098 134 V HN 0.788 nan 8.190 nan 0.000 0.463 135 N N 1.819 120.529 118.700 0.018 0.000 2.725 135 N HA -0.220 4.520 4.740 0.000 0.000 0.251 135 N C 1.178 176.700 175.510 0.019 0.000 1.031 135 N CA 1.142 54.203 53.050 0.018 0.000 0.720 135 N CB -1.303 37.195 38.487 0.018 0.000 0.930 135 N HN 1.396 nan 8.380 nan 0.000 0.543 136 G N -2.076 106.735 108.800 0.018 0.000 2.176 136 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 136 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 136 G C 0.266 175.191 174.900 0.041 0.000 0.979 136 G CA 0.756 45.870 45.100 0.024 0.000 0.641 136 G HN 1.007 nan 8.290 nan 0.000 0.530 137 A N -0.443 122.401 122.820 0.039 0.000 2.351 137 A HA 0.609 4.929 4.320 0.000 0.000 0.257 137 A C -0.211 177.428 177.584 0.092 0.000 1.087 137 A CA -0.087 51.988 52.037 0.064 0.000 0.798 137 A CB 0.477 19.503 19.000 0.044 0.000 1.033 137 A HN 1.295 nan 8.150 nan 0.000 0.488 138 Y N 2.357 122.648 120.300 -0.015 0.000 2.454 138 Y HA 0.419 4.969 4.550 -0.000 0.000 0.345 138 Y C 0.961 176.853 175.900 -0.013 0.000 0.970 138 Y CA 0.190 58.279 58.100 -0.020 0.000 1.204 138 Y CB 0.590 39.043 38.460 -0.011 0.000 1.122 138 Y HN 0.858 nan 8.280 nan 0.000 0.514 139 T N -0.072 114.364 114.554 -0.196 0.000 2.884 139 T HA 0.185 4.535 4.350 0.000 0.000 0.277 139 T C 1.181 175.766 174.700 -0.193 0.000 0.976 139 T CA -0.272 61.751 62.100 -0.129 0.000 0.956 139 T CB 1.303 70.112 68.868 -0.098 0.000 1.113 139 T HN 0.521 nan 8.240 nan 0.000 0.554 140 T N 0.866 115.365 114.554 -0.093 0.000 2.803 140 T HA -0.107 4.243 4.350 0.000 0.000 0.269 140 T C 1.396 176.033 174.700 -0.105 0.000 1.052 140 T CA 1.512 63.567 62.100 -0.076 0.000 1.136 140 T CB -0.534 68.315 68.868 -0.030 0.000 0.864 140 T HN 0.623 nan 8.240 nan 0.000 0.467 141 D N 0.990 121.324 120.400 -0.111 0.000 2.144 141 D HA -0.022 4.618 4.640 0.000 0.000 0.200 141 D C 2.439 178.636 176.300 -0.173 0.000 0.978 141 D CA 0.881 54.829 54.000 -0.086 0.000 0.833 141 D CB -0.282 40.493 40.800 -0.041 0.000 0.961 141 D HN 0.296 nan 8.370 nan 0.000 0.470 142 S N 0.538 116.025 115.700 -0.354 0.000 2.368 142 S HA -0.165 4.305 4.470 0.000 0.000 0.225 142 S C 1.899 176.197 174.600 -0.504 0.000 1.030 142 S CA 0.761 58.636 58.200 -0.540 0.000 0.999 142 S CB -0.021 62.616 63.200 -0.938 0.000 0.844 142 S HN 0.249 nan 8.310 nan 0.000 0.459 143 R N 1.389 121.576 120.500 -0.522 0.000 2.081 143 R HA -0.070 4.270 4.340 0.000 0.000 0.235 143 R C 1.896 178.202 176.300 0.010 0.000 1.131 143 R CA 1.765 57.782 56.100 -0.139 0.000 0.960 143 R CB -0.371 29.925 30.300 -0.007 0.000 0.856 143 R HN 0.460 nan 8.270 nan 0.000 0.436 144 N N -0.624 118.078 118.700 0.002 0.000 2.188 144 N HA -0.128 4.612 4.740 0.000 0.000 0.184 144 N C 1.717 177.341 175.510 0.190 0.000 1.018 144 N CA 1.127 54.234 53.050 0.095 0.000 0.858 144 N CB 0.119 38.650 38.487 0.073 0.000 0.989 144 N HN -0.006 nan 8.380 nan 0.000 0.426 145 V N 1.454 121.470 119.914 0.170 0.000 2.287 145 V HA -0.238 3.882 4.120 0.000 0.000 0.248 145 V C 1.512 177.692 176.094 0.144 0.000 1.053 145 V CA 1.723 64.149 62.300 0.210 0.000 1.027 145 V CB -0.437 31.460 31.823 0.123 0.000 0.646 145 V HN 0.301 nan 8.190 nan 0.000 0.447 146 D N -0.332 120.132 120.400 0.107 0.000 2.117 146 D HA -0.169 4.471 4.640 0.000 0.000 0.197 146 D C 1.948 178.319 176.300 0.117 0.000 0.987 146 D CA 1.591 55.662 54.000 0.118 0.000 0.829 146 D CB -0.348 40.558 40.800 0.177 0.000 0.961 146 D HN 0.499 nan 8.370 nan 0.000 0.460 147 D N -0.913 119.566 120.400 0.131 0.000 2.117 147 D HA -0.201 4.439 4.640 0.000 0.000 0.197 147 D C 1.953 178.314 176.300 0.102 0.000 0.987 147 D CA 0.786 54.851 54.000 0.109 0.000 0.829 147 D CB -0.137 40.731 40.800 0.114 0.000 0.961 147 D HN 0.184 nan 8.370 nan 0.000 0.460 148 Y N 0.195 120.523 120.300 0.046 0.000 2.163 148 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 148 Y C 2.189 178.068 175.900 -0.036 0.000 1.136 148 Y CA 1.303 59.417 58.100 0.023 0.000 1.147 148 Y CB -0.299 38.220 38.460 0.098 0.000 0.987 148 Y HN -0.104 nan 8.280 nan 0.000 0.509 149 V N 0.605 120.555 119.914 0.061 0.000 2.407 149 V HA -0.280 3.840 4.120 0.000 0.000 0.248 149 V C 2.461 178.516 176.094 -0.064 0.000 1.055 149 V CA 2.099 64.386 62.300 -0.021 0.000 1.049 149 V CB -0.619 31.212 31.823 0.015 0.000 0.662 149 V HN 0.313 nan 8.190 nan 0.000 0.455 150 R N -0.131 120.352 120.500 -0.029 0.000 2.189 150 R HA -0.112 4.228 4.340 0.000 0.000 0.223 150 R C 2.112 178.367 176.300 -0.074 0.000 1.092 150 R CA 1.182 57.270 56.100 -0.019 0.000 0.989 150 R CB 0.005 30.319 30.300 0.024 0.000 0.876 150 R HN 0.492 nan 8.270 nan 0.000 0.457 151 K N -0.988 119.319 120.400 -0.155 0.000 2.348 151 K HA 0.123 4.443 4.320 0.000 0.000 0.194 151 K C 0.003 176.422 176.600 -0.302 0.000 1.052 151 K CA 0.217 56.384 56.287 -0.201 0.000 1.004 151 K CB 0.510 32.883 32.500 -0.211 0.000 0.873 151 K HN 0.091 nan 8.250 nan 0.000 0.523 152 N N 1.418 119.865 118.700 -0.422 0.000 2.225 152 N HA 0.033 4.773 4.740 0.000 0.000 0.298 152 N C -1.520 173.862 175.510 -0.214 0.000 1.076 152 N CA -0.450 52.316 53.050 -0.473 0.000 0.792 152 N CB 1.953 39.843 38.487 -0.996 0.000 1.498 152 N HN 0.077 nan 8.380 nan 0.000 0.474 153 D N 0.886 121.262 120.400 -0.039 0.000 2.713 153 D HA 0.144 4.784 4.640 0.000 0.000 0.229 153 D C -0.213 176.172 176.300 0.142 0.000 1.136 153 D CA -0.149 53.878 54.000 0.045 0.000 1.010 153 D CB 0.124 40.955 40.800 0.051 0.000 1.084 153 D HN 0.275 nan 8.370 nan 0.000 0.495 154 M N 1.445 121.116 119.600 0.119 0.000 2.294 154 M HA 0.332 4.812 4.480 0.000 0.000 0.335 154 M C -1.070 175.271 176.300 0.068 0.000 1.079 154 M CA -0.466 54.942 55.300 0.180 0.000 0.982 154 M CB 1.817 34.617 32.600 0.334 0.000 1.651 154 M HN -0.009 nan 8.290 nan 0.000 0.437 155 T N 6.391 120.974 114.554 0.047 0.000 2.743 155 T HA 0.528 4.878 4.350 0.000 0.000 0.293 155 T C -0.315 174.372 174.700 -0.021 0.000 0.945 155 T CA -0.185 61.918 62.100 0.005 0.000 1.030 155 T CB 0.058 68.929 68.868 0.004 0.000 0.912 155 T HN 0.526 nan 8.240 nan 0.000 0.483 156 I N 4.203 124.736 120.570 -0.062 0.000 2.465 156 I HA 0.449 4.619 4.170 0.000 0.000 0.291 156 I C -0.897 175.164 176.117 -0.093 0.000 1.014 156 I CA -0.986 60.235 61.300 -0.131 0.000 1.093 156 I CB 1.735 39.567 38.000 -0.280 0.000 1.267 156 I HN 0.311 nan 8.210 nan 0.000 0.431 157 L N 6.114 127.225 121.223 -0.188 0.000 2.346 157 L HA 0.595 4.935 4.340 0.000 0.000 0.274 157 L C -0.982 175.645 176.870 -0.405 0.000 1.007 157 L CA -0.188 54.557 54.840 -0.157 0.000 0.818 157 L CB 1.605 43.595 42.059 -0.115 0.000 1.284 157 L HN 0.320 nan 8.230 nan 0.000 0.424 158 F N 0.697 120.580 119.950 -0.112 0.000 2.565 158 F HA 0.726 5.253 4.527 -0.000 0.000 0.313 158 F C 0.320 176.051 175.800 -0.114 0.000 1.091 158 F CA -0.844 57.047 58.000 -0.182 0.000 0.915 158 F CB 1.864 40.731 39.000 -0.221 0.000 1.208 158 F HN 0.506 nan 8.300 nan 0.000 0.453 159 A N 1.316 124.181 122.820 0.074 0.000 2.445 159 A HA 0.499 4.819 4.320 0.000 0.000 0.242 159 A C 0.982 178.622 177.584 0.093 0.000 1.075 159 A CA 0.358 52.443 52.037 0.079 0.000 0.777 159 A CB 0.221 19.271 19.000 0.083 0.000 1.013 159 A HN 1.064 nan 8.150 nan 0.000 0.493 160 A N 1.590 124.461 122.820 0.085 0.000 2.066 160 A HA 0.470 4.790 4.320 0.000 0.000 0.218 160 A C 1.422 179.051 177.584 0.075 0.000 1.157 160 A CA 1.522 53.601 52.037 0.069 0.000 0.670 160 A CB -0.851 18.187 19.000 0.062 0.000 0.804 160 A HN 2.829 nan 8.150 nan 0.000 0.453 161 G N -1.456 107.407 108.800 0.104 0.000 2.515 161 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 161 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 161 G C -0.805 174.192 174.900 0.162 0.000 1.274 161 G CA -0.264 44.903 45.100 0.112 0.000 0.874 161 G HN 0.204 nan 8.290 nan 0.000 0.631 162 N N 0.470 119.267 118.700 0.163 0.000 2.535 162 N HA 0.209 4.949 4.740 0.000 0.000 0.294 162 N C 0.215 175.843 175.510 0.198 0.000 1.408 162 N CA -0.195 52.998 53.050 0.240 0.000 0.927 162 N CB 1.156 39.722 38.487 0.133 0.000 1.276 162 N HN 0.526 nan 8.380 nan 0.000 0.505 163 E N 0.078 120.367 120.200 0.149 0.000 2.569 163 E HA 0.182 4.532 4.350 0.000 0.000 0.205 163 E C 0.954 177.613 176.600 0.098 0.000 1.006 163 E CA -0.314 56.151 56.400 0.109 0.000 0.985 163 E CB 0.561 30.305 29.700 0.073 0.000 1.060 163 E HN 0.309 nan 8.360 nan 0.000 0.460 164 G N 2.174 111.047 108.800 0.122 0.000 2.653 164 G HA2 0.144 4.104 3.960 0.000 0.000 0.265 164 G HA3 0.144 4.104 3.960 0.000 0.000 0.265 164 G C -1.639 173.306 174.900 0.076 0.000 1.237 164 G CA -0.724 44.420 45.100 0.075 0.000 0.946 164 G HN -0.049 nan 8.290 nan 0.000 0.522 165 P HA 0.050 nan 4.420 nan 0.000 0.262 165 P C -0.079 177.219 177.300 -0.003 0.000 1.304 165 P CA -0.295 62.805 63.100 0.001 0.000 0.859 165 P CB 0.050 31.736 31.700 -0.024 0.000 1.310 166 N N 0.210 118.916 118.700 0.010 0.000 2.479 166 N HA 0.285 5.025 4.740 0.000 0.000 0.257 166 N C 0.976 176.486 175.510 0.000 0.000 1.232 166 N CA -0.157 52.895 53.050 0.004 0.000 0.920 166 N CB 0.365 38.859 38.487 0.011 0.000 1.105 166 N HN -0.026 nan 8.380 nan 0.000 0.444 167 G N -0.722 108.074 108.800 -0.007 0.000 2.569 167 G HA2 0.400 4.360 3.960 0.000 0.000 0.249 167 G HA3 0.400 4.360 3.960 0.000 0.000 0.249 167 G C 0.824 175.723 174.900 -0.002 0.000 1.216 167 G CA -0.115 44.979 45.100 -0.010 0.000 0.845 167 G HN 0.844 nan 8.290 nan 0.000 0.568 168 G N -0.429 108.369 108.800 -0.003 0.000 2.182 168 G HA2 -0.135 3.825 3.960 0.000 0.000 0.248 168 G HA3 -0.135 3.825 3.960 0.000 0.000 0.248 168 G C 0.704 175.610 174.900 0.011 0.000 1.042 168 G CA 1.175 46.277 45.100 0.004 0.000 0.775 168 G HN 1.754 nan 8.290 nan 0.000 0.501 169 T N -1.660 112.902 114.554 0.013 0.000 3.228 169 T HA 0.555 4.905 4.350 0.000 0.000 0.278 169 T C 0.814 175.530 174.700 0.026 0.000 1.014 169 T CA -0.547 61.567 62.100 0.023 0.000 0.904 169 T CB 0.607 69.494 68.868 0.032 0.000 1.110 169 T HN 0.303 nan 8.240 nan 0.000 0.541 170 I N 2.925 123.506 120.570 0.018 0.000 2.618 170 I HA 0.169 4.339 4.170 0.000 0.000 0.284 170 I C 0.797 176.920 176.117 0.010 0.000 1.146 170 I CA -0.037 61.272 61.300 0.016 0.000 1.425 170 I CB 0.176 38.180 38.000 0.007 0.000 1.383 170 I HN 0.228 nan 8.210 nan 0.000 0.562 171 S N 4.662 120.368 115.700 0.009 0.000 2.603 171 S HA 0.498 4.968 4.470 0.000 0.000 0.268 171 S C 0.345 174.907 174.600 -0.064 0.000 1.317 171 S CA -0.696 57.501 58.200 -0.005 0.000 1.012 171 S CB 1.312 64.523 63.200 0.019 0.000 0.926 171 S HN 0.763 nan 8.310 nan 0.000 0.539 172 A N 2.496 125.268 122.820 -0.079 0.000 2.306 172 A HA 0.616 4.936 4.320 0.000 0.000 0.314 172 A C -2.226 175.215 177.584 -0.239 0.000 1.164 172 A CA -1.714 50.220 52.037 -0.173 0.000 0.822 172 A CB 0.275 19.200 19.000 -0.126 0.000 1.130 172 A HN 0.525 nan 8.150 nan 0.000 0.496 173 P HA 0.106 nan 4.420 nan 0.000 0.255 173 P C 1.253 178.061 177.300 -0.820 0.000 1.301 173 P CA 0.672 63.306 63.100 -0.777 0.000 0.817 173 P CB 0.194 31.189 31.700 -1.175 0.000 1.259 174 G N 0.549 109.023 108.800 -0.542 0.000 2.535 174 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 174 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 174 G C 1.284 176.111 174.900 -0.120 0.000 1.122 174 G CA 1.222 46.192 45.100 -0.218 0.000 0.769 174 G HN 0.369 nan 8.290 nan 0.000 0.549 175 T N -1.524 112.951 114.554 -0.130 0.000 3.160 175 T HA 0.504 4.854 4.350 0.000 0.000 0.257 175 T C 1.292 176.018 174.700 0.043 0.000 1.147 175 T CA 0.356 62.445 62.100 -0.018 0.000 1.064 175 T CB 0.037 68.915 68.868 0.017 0.000 0.949 175 T HN 0.390 nan 8.240 nan 0.000 0.526 176 A N 1.597 124.379 122.820 -0.063 0.000 2.531 176 A HA 0.258 4.578 4.320 0.000 0.000 0.236 176 A C 1.351 178.995 177.584 0.100 0.000 1.062 176 A CA -0.244 51.805 52.037 0.020 0.000 0.760 176 A CB 0.228 19.179 19.000 -0.082 0.000 0.995 176 A HN 0.473 nan 8.150 nan 0.000 0.501 177 K N 1.068 121.571 120.400 0.171 0.000 2.211 177 K HA -0.083 4.237 4.320 0.000 0.000 0.203 177 K C 0.452 177.057 176.600 0.008 0.000 1.050 177 K CA 1.422 57.743 56.287 0.056 0.000 0.945 177 K CB 0.046 32.559 32.500 0.021 0.000 0.732 177 K HN 0.675 nan 8.250 nan 0.000 0.451 178 N N -0.117 118.606 118.700 0.037 0.000 2.205 178 N HA 0.101 4.841 4.740 0.000 0.000 0.201 178 N C -0.330 175.196 175.510 0.028 0.000 1.128 178 N CA 0.027 53.087 53.050 0.017 0.000 0.867 178 N CB 0.781 39.287 38.487 0.033 0.000 0.996 178 N HN 0.072 nan 8.380 nan 0.000 0.503 179 A N 0.465 123.316 122.820 0.052 0.000 2.271 179 A HA 0.573 4.893 4.320 0.000 0.000 0.288 179 A C 0.098 177.723 177.584 0.069 0.000 1.094 179 A CA -0.416 51.672 52.037 0.085 0.000 0.828 179 A CB 0.393 19.510 19.000 0.196 0.000 1.091 179 A HN 0.148 nan 8.150 nan 0.000 0.493 180 I N 1.458 122.068 120.570 0.067 0.000 2.312 180 I HA 0.218 4.388 4.170 0.000 0.000 0.291 180 I C -0.114 176.052 176.117 0.081 0.000 1.031 180 I CA 0.118 61.455 61.300 0.062 0.000 1.293 180 I CB 1.171 39.194 38.000 0.039 0.000 1.403 180 I HN 0.497 nan 8.210 nan 0.000 0.484 181 T N 6.060 120.665 114.554 0.086 0.000 2.795 181 T HA 0.471 4.821 4.350 0.000 0.000 0.282 181 T C -0.121 174.620 174.700 0.069 0.000 0.980 181 T CA -0.460 61.692 62.100 0.087 0.000 1.012 181 T CB 1.749 70.659 68.868 0.070 0.000 0.936 181 T HN 0.181 nan 8.240 nan 0.000 0.457 182 V N 2.807 122.760 119.914 0.064 0.000 2.448 182 V HA 0.753 4.873 4.120 0.000 0.000 0.295 182 V C 0.708 176.837 176.094 0.059 0.000 1.025 182 V CA -0.704 61.629 62.300 0.055 0.000 0.859 182 V CB 1.674 33.523 31.823 0.043 0.000 0.988 182 V HN 1.026 nan 8.190 nan 0.000 0.431 183 G N 2.612 111.442 108.800 0.050 0.000 2.601 183 G HA2 0.755 4.715 3.960 0.000 0.000 0.317 183 G HA3 0.755 4.715 3.960 0.000 0.000 0.317 183 G C -0.708 174.223 174.900 0.052 0.000 1.246 183 G CA -0.420 44.710 45.100 0.051 0.000 1.012 183 G HN 1.071 nan 8.290 nan 0.000 0.494 184 A N 0.166 123.013 122.820 0.044 0.000 2.303 184 A HA 0.744 5.064 4.320 0.000 0.000 0.320 184 A C 0.559 178.135 177.584 -0.014 0.000 1.192 184 A CA -0.198 51.865 52.037 0.044 0.000 0.821 184 A CB 0.681 19.753 19.000 0.120 0.000 1.188 184 A HN 1.130 nan 8.150 nan 0.000 0.492 185 T N 0.360 114.925 114.554 0.020 0.000 2.852 185 T HA 0.545 4.895 4.350 0.000 0.000 0.281 185 T C 0.001 174.739 174.700 0.063 0.000 0.993 185 T CA -0.687 61.427 62.100 0.024 0.000 0.933 185 T CB 0.500 69.387 68.868 0.032 0.000 1.187 185 T HN 0.619 nan 8.240 nan 0.000 0.559 186 E N 0.996 121.249 120.200 0.087 0.000 2.301 186 E HA 0.274 4.624 4.350 0.000 0.000 0.275 186 E C -0.174 176.504 176.600 0.129 0.000 1.030 186 E CA -0.736 55.751 56.400 0.143 0.000 0.852 186 E CB 0.730 30.522 29.700 0.153 0.000 1.060 186 E HN 0.446 nan 8.360 nan 0.000 0.401 187 N N 1.465 120.273 118.700 0.180 0.000 2.424 187 N HA 0.090 4.830 4.740 0.000 0.000 0.257 187 N C -1.152 174.446 175.510 0.147 0.000 1.250 187 N CA -0.318 52.826 53.050 0.156 0.000 0.946 187 N CB 0.539 39.144 38.487 0.197 0.000 1.175 187 N HN 0.230 nan 8.380 nan 0.000 0.477 188 L N 2.388 123.679 121.223 0.113 0.000 2.353 188 L HA 0.401 4.741 4.340 0.000 0.000 0.269 188 L C -0.404 176.534 176.870 0.114 0.000 1.085 188 L CA 0.148 55.040 54.840 0.088 0.000 0.938 188 L CB -0.337 41.750 42.059 0.046 0.000 1.312 188 L HN 0.478 nan 8.230 nan 0.000 0.429 189 R N 5.014 125.602 120.500 0.148 0.000 2.655 189 R HA 0.274 4.614 4.340 0.000 0.000 0.261 189 R C -1.982 174.389 176.300 0.118 0.000 1.624 189 R CA -1.097 55.109 56.100 0.176 0.000 1.655 189 R CB 0.786 31.268 30.300 0.305 0.000 1.356 189 R HN 0.349 nan 8.270 nan 0.000 0.684 190 P HA -0.126 nan 4.420 nan 0.000 0.230 190 P C 1.153 178.420 177.300 -0.054 0.000 1.158 190 P CA 1.036 64.144 63.100 0.015 0.000 0.769 190 P CB 0.341 32.041 31.700 0.001 0.000 0.807 191 S N -1.257 114.362 115.700 -0.135 0.000 2.474 191 S HA -0.077 4.393 4.470 0.000 0.000 0.235 191 S C 1.532 175.881 174.600 -0.418 0.000 0.997 191 S CA 0.536 58.570 58.200 -0.276 0.000 0.949 191 S CB -1.582 61.403 63.200 -0.358 0.000 0.766 191 S HN 0.043 nan 8.310 nan 0.000 0.517 192 F N 2.449 122.220 119.950 -0.298 0.000 2.811 192 F HA 0.409 4.936 4.527 0.000 0.000 0.301 192 F C 1.779 177.427 175.800 -0.253 0.000 1.151 192 F CA 0.444 58.144 58.000 -0.501 0.000 1.412 192 F CB -0.103 38.083 39.000 -1.357 0.000 1.113 192 F HN 0.573 nan 8.300 nan 0.000 0.579 193 G N 0.111 108.929 108.800 0.030 0.000 2.447 193 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 193 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 193 G C 0.715 175.718 174.900 0.173 0.000 1.261 193 G CA -0.233 44.930 45.100 0.104 0.000 1.000 193 G HN 0.235 nan 8.290 nan 0.000 0.515 194 S N -1.370 114.443 115.700 0.188 0.000 2.515 194 S HA 0.018 4.488 4.470 0.000 0.000 0.231 194 S C 1.686 176.387 174.600 0.167 0.000 0.987 194 S CA 1.905 60.190 58.200 0.141 0.000 0.936 194 S CB -0.196 63.044 63.200 0.068 0.000 0.766 194 S HN 0.675 nan 8.310 nan 0.000 0.528 195 Y N 1.635 122.098 120.300 0.272 0.000 2.529 195 Y HA 0.479 5.029 4.550 0.000 0.000 0.290 195 Y C 1.587 177.723 175.900 0.393 0.000 1.177 195 Y CA 0.279 58.598 58.100 0.364 0.000 1.305 195 Y CB 0.143 38.907 38.460 0.506 0.000 1.047 195 Y HN 0.466 nan 8.280 nan 0.000 0.522 196 A N -0.313 122.753 122.820 0.409 0.000 3.106 196 A HA 0.256 4.576 4.320 0.000 0.000 0.227 196 A C 0.065 177.747 177.584 0.164 0.000 0.920 196 A CA -0.086 52.145 52.037 0.322 0.000 1.088 196 A CB -0.407 18.815 19.000 0.370 0.000 1.233 196 A HN 0.287 nan 8.150 nan 0.000 0.503 197 D N -1.240 119.219 120.400 0.098 0.000 2.500 197 D HA 0.113 4.753 4.640 0.000 0.000 0.218 197 D C -0.058 176.175 176.300 -0.111 0.000 1.140 197 D CA 0.058 54.063 54.000 0.009 0.000 0.830 197 D CB 0.243 41.053 40.800 0.017 0.000 1.055 197 D HN 0.161 nan 8.370 nan 0.000 0.512 198 N N 1.083 119.659 118.700 -0.206 0.000 2.519 198 N HA 0.130 4.870 4.740 0.000 0.000 0.291 198 N C 0.733 176.116 175.510 -0.211 0.000 1.107 198 N CA -0.518 52.312 53.050 -0.365 0.000 0.904 198 N CB 1.774 39.664 38.487 -0.996 0.000 1.500 198 N HN 0.069 nan 8.380 nan 0.000 0.510 199 I N 0.016 120.524 120.570 -0.105 0.000 2.916 199 I HA 0.075 4.245 4.170 0.000 0.000 0.267 199 I C 0.206 176.309 176.117 -0.023 0.000 1.263 199 I CA 0.827 62.107 61.300 -0.033 0.000 1.471 199 I CB -0.001 37.991 38.000 -0.014 0.000 1.089 199 I HN 0.183 nan 8.210 nan 0.000 0.468 200 N N 0.402 119.071 118.700 -0.052 0.000 2.251 200 N HA 0.147 4.887 4.740 0.000 0.000 0.217 200 N C -0.469 175.101 175.510 0.100 0.000 1.124 200 N CA 0.085 53.137 53.050 0.003 0.000 0.843 200 N CB -0.025 38.457 38.487 -0.008 0.000 1.024 200 N HN 0.598 nan 8.380 nan 0.000 0.501 201 H N -0.108 118.943 119.070 -0.032 0.000 2.489 201 H HA 0.276 4.832 4.556 0.000 0.000 0.322 201 H C -0.084 175.205 175.328 -0.066 0.000 1.091 201 H CA -0.724 55.292 56.048 -0.053 0.000 1.291 201 H CB 1.908 31.637 29.762 -0.056 0.000 1.436 201 H HN -0.220 nan 8.280 nan 0.000 0.480 202 V N 2.869 122.790 119.914 0.012 0.000 2.614 202 V HA 0.106 4.226 4.120 0.000 0.000 0.291 202 V C 0.648 176.661 176.094 -0.135 0.000 1.049 202 V CA -0.490 61.772 62.300 -0.063 0.000 1.038 202 V CB 0.877 32.645 31.823 -0.092 0.000 0.980 202 V HN 0.869 nan 8.190 nan 0.000 0.481 203 A N 3.572 126.263 122.820 -0.215 0.000 2.511 203 A HA 0.106 4.426 4.320 0.000 0.000 0.242 203 A C 1.241 178.527 177.584 -0.496 0.000 1.069 203 A CA 0.112 51.900 52.037 -0.414 0.000 0.763 203 A CB 0.041 18.598 19.000 -0.738 0.000 1.001 203 A HN 0.994 nan 8.150 nan 0.000 0.498 204 Q N 1.214 120.797 119.800 -0.361 0.000 2.135 204 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 204 Q C 1.212 177.160 176.000 -0.087 0.000 0.981 204 Q CA 2.436 58.133 55.803 -0.177 0.000 0.856 204 Q CB -0.294 28.396 28.738 -0.079 0.000 0.902 204 Q HN 1.003 nan 8.270 nan 0.000 0.425 205 F N -1.003 119.050 119.950 0.171 0.000 2.748 205 F HA 0.281 4.808 4.527 0.000 0.000 0.299 205 F C 0.809 176.669 175.800 0.101 0.000 1.154 205 F CA -0.184 57.899 58.000 0.139 0.000 1.446 205 F CB -0.548 38.559 39.000 0.179 0.000 1.112 205 F HN -0.208 nan 8.300 nan 0.000 0.584 206 S N 1.277 116.879 115.700 -0.163 0.000 2.537 206 S HA 0.145 4.615 4.470 0.000 0.000 0.286 206 S C 0.539 175.176 174.600 0.061 0.000 1.299 206 S CA -0.467 57.747 58.200 0.024 0.000 1.067 206 S CB 0.018 63.151 63.200 -0.112 0.000 0.864 206 S HN 0.371 nan 8.310 nan 0.000 0.494 207 S N 4.635 120.396 115.700 0.102 0.000 2.568 207 S HA 0.272 4.742 4.470 0.000 0.000 0.282 207 S C 0.081 174.694 174.600 0.022 0.000 1.338 207 S CA -0.330 57.907 58.200 0.063 0.000 1.045 207 S CB 0.171 63.412 63.200 0.067 0.000 0.873 207 S HN 0.620 nan 8.310 nan 0.000 0.516 208 R N 1.140 121.644 120.500 0.007 0.000 2.670 208 R HA 0.547 4.887 4.340 0.000 0.000 0.289 208 R C 0.601 176.890 176.300 -0.019 0.000 0.965 208 R CA -0.697 55.392 56.100 -0.018 0.000 0.899 208 R CB 0.854 31.138 30.300 -0.026 0.000 1.173 208 R HN 0.725 nan 8.270 nan 0.000 0.456 209 G N 2.040 110.817 108.800 -0.038 0.000 2.553 209 G HA2 0.378 4.338 3.960 0.000 0.000 0.278 209 G HA3 0.378 4.338 3.960 0.000 0.000 0.278 209 G C -2.140 172.740 174.900 -0.034 0.000 1.349 209 G CA -0.717 44.361 45.100 -0.037 0.000 1.037 209 G HN 0.317 nan 8.290 nan 0.000 0.508 210 P HA 0.220 nan 4.420 nan 0.000 0.279 210 P C 0.519 177.815 177.300 -0.006 0.000 1.282 210 P CA -0.229 62.857 63.100 -0.023 0.000 0.788 210 P CB 0.510 32.201 31.700 -0.015 0.000 1.139 211 T N -3.012 111.544 114.554 0.003 0.000 2.698 211 T HA 0.124 4.474 4.350 0.000 0.000 0.295 211 T C 1.333 176.043 174.700 0.017 0.000 1.007 211 T CA -0.314 61.795 62.100 0.016 0.000 0.980 211 T CB 0.286 69.171 68.868 0.029 0.000 1.036 211 T HN 0.378 nan 8.240 nan 0.000 0.526 212 K N 0.354 120.770 120.400 0.026 0.000 2.147 212 K HA -0.142 4.178 4.320 0.000 0.000 0.205 212 K C 1.350 177.960 176.600 0.017 0.000 1.049 212 K CA 1.705 58.006 56.287 0.023 0.000 0.936 212 K CB -0.251 32.268 32.500 0.032 0.000 0.722 212 K HN 0.804 nan 8.250 nan 0.000 0.446 213 D N -1.577 118.831 120.400 0.013 0.000 2.336 213 D HA 0.068 4.708 4.640 0.000 0.000 0.228 213 D C 0.829 177.135 176.300 0.010 0.000 1.120 213 D CA 0.624 54.628 54.000 0.005 0.000 0.839 213 D CB 0.393 41.184 40.800 -0.015 0.000 0.932 213 D HN 0.353 nan 8.370 nan 0.000 0.509 214 G N 0.616 109.423 108.800 0.013 0.000 2.157 214 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 214 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 214 G C 0.254 175.166 174.900 0.020 0.000 0.982 214 G CA -0.267 44.842 45.100 0.016 0.000 0.650 214 G HN 0.436 nan 8.290 nan 0.000 0.527 215 R N -0.116 120.394 120.500 0.017 0.000 2.582 215 R HA 0.441 4.781 4.340 0.000 0.000 0.271 215 R C 0.686 176.991 176.300 0.007 0.000 1.078 215 R CA -0.648 55.467 56.100 0.025 0.000 1.127 215 R CB 0.601 30.913 30.300 0.020 0.000 1.038 215 R HN 0.125 nan 8.270 nan 0.000 0.500 216 I N 3.432 124.011 120.570 0.015 0.000 2.421 216 I HA 0.084 4.254 4.170 0.000 0.000 0.291 216 I C 0.273 176.363 176.117 -0.045 0.000 1.089 216 I CA 0.519 61.773 61.300 -0.075 0.000 1.354 216 I CB -0.101 37.775 38.000 -0.205 0.000 1.413 216 I HN 0.343 nan 8.210 nan 0.000 0.513 217 K N 8.082 128.445 120.400 -0.062 0.000 2.435 217 K HA 0.570 4.890 4.320 0.000 0.000 0.251 217 K C -2.559 174.004 176.600 -0.062 0.000 0.954 217 K CA -1.666 54.600 56.287 -0.036 0.000 0.820 217 K CB 2.860 35.359 32.500 -0.000 0.000 1.292 217 K HN 0.151 nan 8.250 nan 0.000 0.436 218 P HA 0.087 nan 4.420 nan 0.000 0.273 218 P C -0.067 177.228 177.300 -0.008 0.000 1.250 218 P CA -0.030 63.066 63.100 -0.006 0.000 0.793 218 P CB 0.878 32.584 31.700 0.010 0.000 1.011 219 D N -1.027 119.417 120.400 0.072 0.000 2.120 219 D HA 0.010 4.650 4.640 0.000 0.000 0.202 219 D C 0.833 177.256 176.300 0.205 0.000 0.972 219 D CA 1.488 55.601 54.000 0.188 0.000 0.837 219 D CB 0.228 41.145 40.800 0.195 0.000 0.989 219 D HN 0.297 nan 8.370 nan 0.000 0.469 220 V N -2.871 117.119 119.914 0.127 0.000 3.181 220 V HA 0.603 4.723 4.120 0.000 0.000 0.308 220 V C -0.973 175.164 176.094 0.072 0.000 1.214 220 V CA -1.083 61.288 62.300 0.119 0.000 1.053 220 V CB 2.708 34.601 31.823 0.116 0.000 1.069 220 V HN -0.194 nan 8.190 nan 0.000 0.441 221 M N 1.448 121.087 119.600 0.065 0.000 2.602 221 M HA 0.956 5.436 4.480 0.000 0.000 0.312 221 M C -0.277 176.049 176.300 0.043 0.000 1.181 221 M CA -0.413 54.915 55.300 0.046 0.000 0.910 221 M CB 1.828 34.449 32.600 0.035 0.000 1.723 221 M HN 1.330 nan 8.290 nan 0.000 0.459 222 A N 1.935 124.780 122.820 0.041 0.000 2.594 222 A HA 0.918 5.238 4.320 0.000 0.000 0.291 222 A C -2.893 174.718 177.584 0.046 0.000 1.105 222 A CA -1.450 50.609 52.037 0.037 0.000 0.694 222 A CB 1.405 20.423 19.000 0.030 0.000 1.291 222 A HN 0.493 nan 8.150 nan 0.000 0.410 223 P HA 0.282 nan 4.420 nan 0.000 0.265 223 P C 0.671 178.016 177.300 0.077 0.000 1.193 223 P CA 0.854 63.994 63.100 0.068 0.000 0.765 223 P CB 0.750 32.490 31.700 0.066 0.000 0.823 224 G N 0.791 109.656 108.800 0.109 0.000 4.213 224 G HA2 0.165 4.125 3.960 0.000 0.000 0.274 224 G HA3 0.165 4.125 3.960 0.000 0.000 0.274 224 G C -0.242 174.733 174.900 0.126 0.000 1.033 224 G CA -0.070 45.102 45.100 0.119 0.000 0.822 224 G HN 0.568 nan 8.290 nan 0.000 0.432 225 T N -2.821 111.829 114.554 0.160 0.000 2.885 225 T HA 0.549 4.899 4.350 0.000 0.000 0.285 225 T C 0.248 175.024 174.700 0.126 0.000 1.019 225 T CA -0.862 61.331 62.100 0.155 0.000 1.010 225 T CB 1.403 70.601 68.868 0.551 0.000 1.022 225 T HN 0.474 nan 8.240 nan 0.000 0.466 226 F N 0.551 120.444 119.950 -0.094 0.000 2.907 226 F HA -0.138 4.389 4.527 0.000 0.000 0.244 226 F C 0.200 176.097 175.800 0.161 0.000 1.007 226 F CA -0.144 57.859 58.000 0.004 0.000 0.872 226 F CB -1.205 37.727 39.000 -0.113 0.000 0.767 226 F HN 0.535 nan 8.300 nan 0.000 0.837 227 I N 1.897 122.546 120.570 0.131 0.000 2.352 227 I HA 0.131 4.301 4.170 0.000 0.000 0.290 227 I C 0.177 176.383 176.117 0.148 0.000 1.036 227 I CA -0.518 60.871 61.300 0.148 0.000 1.336 227 I CB 1.049 39.111 38.000 0.105 0.000 1.407 227 I HN 0.046 nan 8.210 nan 0.000 0.497 228 L N 7.282 128.464 121.223 -0.068 0.000 2.261 228 L HA 0.458 4.798 4.340 0.000 0.000 0.289 228 L C 0.058 176.754 176.870 -0.291 0.000 1.059 228 L CA 0.816 55.423 54.840 -0.388 0.000 0.816 228 L CB 0.853 42.513 42.059 -0.666 0.000 1.191 228 L HN 0.700 nan 8.230 nan 0.000 0.431 229 S N 3.439 118.957 115.700 -0.303 0.000 2.776 229 S HA 0.856 5.326 4.470 0.000 0.000 0.292 229 S C -0.858 173.667 174.600 -0.125 0.000 1.187 229 S CA -0.277 57.690 58.200 -0.390 0.000 0.834 229 S CB 1.065 63.682 63.200 -0.971 0.000 1.199 229 S HN 0.979 nan 8.310 nan 0.000 0.514 230 A N 1.570 124.309 122.820 -0.135 0.000 2.546 230 A HA 0.397 4.717 4.320 0.000 0.000 0.243 230 A C 0.259 177.757 177.584 -0.144 0.000 1.063 230 A CA 0.290 52.147 52.037 -0.300 0.000 0.757 230 A CB -0.326 18.376 19.000 -0.498 0.000 0.991 230 A HN 0.669 nan 8.150 nan 0.000 0.503 231 R N 3.067 123.448 120.500 -0.198 0.000 2.229 231 R HA 0.351 4.691 4.340 0.000 0.000 0.332 231 R C 0.159 176.495 176.300 0.061 0.000 0.989 231 R CA -0.070 55.997 56.100 -0.056 0.000 0.842 231 R CB 0.749 30.877 30.300 -0.286 0.000 1.119 231 R HN 0.778 nan 8.270 nan 0.000 0.456 232 S N 2.223 118.028 115.700 0.175 0.000 2.552 232 S HA -0.062 4.408 4.470 0.000 0.000 0.289 232 S C 1.296 175.974 174.600 0.131 0.000 1.304 232 S CA 0.187 58.475 58.200 0.147 0.000 1.063 232 S CB 0.686 63.971 63.200 0.142 0.000 0.848 232 S HN 0.781 nan 8.310 nan 0.000 0.499 233 S N 4.694 120.455 115.700 0.102 0.000 2.547 233 S HA 0.033 4.503 4.470 0.000 0.000 0.235 233 S C 1.211 175.846 174.600 0.059 0.000 0.980 233 S CA 0.453 58.688 58.200 0.059 0.000 0.941 233 S CB -0.424 62.794 63.200 0.030 0.000 0.763 233 S HN 0.750 nan 8.310 nan 0.000 0.532 234 L N 0.647 121.912 121.223 0.070 0.000 2.640 234 L HA 0.462 4.802 4.340 0.000 0.000 0.230 234 L C 1.012 177.934 176.870 0.088 0.000 1.123 234 L CA -0.152 54.725 54.840 0.062 0.000 0.900 234 L CB -0.159 41.925 42.059 0.041 0.000 1.146 234 L HN 0.319 nan 8.230 nan 0.000 0.484 235 A N 1.291 124.199 122.820 0.147 0.000 2.304 235 A HA 0.683 5.003 4.320 0.000 0.000 0.301 235 A C -2.292 175.436 177.584 0.240 0.000 1.132 235 A CA -1.150 51.002 52.037 0.192 0.000 0.819 235 A CB 0.243 19.415 19.000 0.288 0.000 1.094 235 A HN -0.106 nan 8.150 nan 0.000 0.492 236 P HA 0.306 nan 4.420 nan 0.000 0.280 236 P C -0.475 176.997 177.300 0.286 0.000 1.272 236 P CA -0.347 62.860 63.100 0.177 0.000 0.819 236 P CB 0.886 32.643 31.700 0.096 0.000 1.122 237 D N -0.284 120.262 120.400 0.243 0.000 2.182 237 D HA -0.138 4.502 4.640 0.000 0.000 0.201 237 D C 1.816 178.281 176.300 0.275 0.000 0.986 237 D CA 1.751 55.935 54.000 0.306 0.000 0.847 237 D CB -0.554 40.359 40.800 0.188 0.000 0.942 237 D HN 0.406 nan 8.370 nan 0.000 0.467 238 S N -0.825 114.959 115.700 0.141 0.000 2.547 238 S HA -0.016 4.454 4.470 0.000 0.000 0.235 238 S C 1.824 176.421 174.600 -0.004 0.000 0.980 238 S CA 0.406 58.647 58.200 0.069 0.000 0.941 238 S CB 0.009 63.227 63.200 0.031 0.000 0.763 238 S HN -0.028 nan 8.310 nan 0.000 0.532 239 S N 0.602 116.239 115.700 -0.106 0.000 2.527 239 S HA 0.352 4.822 4.470 0.000 0.000 0.222 239 S C -0.090 174.131 174.600 -0.633 0.000 0.985 239 S CA 0.080 58.017 58.200 -0.438 0.000 0.921 239 S CB -0.171 62.611 63.200 -0.697 0.000 0.772 239 S HN 0.555 nan 8.310 nan 0.000 0.529 240 F N -1.271 118.732 119.950 0.088 0.000 2.538 240 F HA 0.374 4.901 4.527 0.000 0.000 0.325 240 F C 0.436 176.380 175.800 0.241 0.000 1.066 240 F CA -1.359 56.711 58.000 0.116 0.000 0.946 240 F CB 0.591 39.666 39.000 0.124 0.000 1.199 240 F HN 0.010 nan 8.300 nan 0.000 0.473 241 W N 1.549 122.891 121.300 0.071 0.000 2.467 241 W HA 0.340 5.000 4.660 -0.000 0.000 0.275 241 W C 0.488 177.085 176.519 0.130 0.000 1.239 241 W CA 0.509 57.824 57.345 -0.049 0.000 1.266 241 W CB -0.506 28.715 29.460 -0.399 0.000 1.112 241 W HN 0.437 nan 8.180 nan 0.000 0.576 242 A N -0.438 122.681 122.820 0.499 0.000 2.605 242 A HA 0.480 4.801 4.320 0.000 0.000 0.294 242 A C -0.692 177.189 177.584 0.496 0.000 1.062 242 A CA -0.803 51.508 52.037 0.456 0.000 0.682 242 A CB 0.473 19.712 19.000 0.398 0.000 1.278 242 A HN -0.133 nan 8.150 nan 0.000 0.410 243 N N -0.114 118.815 118.700 0.381 0.000 2.483 243 N HA 0.515 5.255 4.740 0.000 0.000 0.269 243 N C 0.363 176.120 175.510 0.411 0.000 1.209 243 N CA 0.164 53.382 53.050 0.280 0.000 0.969 243 N CB 1.183 39.776 38.487 0.176 0.000 1.173 243 N HN 0.933 nan 8.380 nan 0.000 0.475 244 H N -1.046 118.119 119.070 0.159 0.000 1.985 244 H HA 0.128 4.684 4.556 0.000 0.000 0.159 244 H C -0.872 174.515 175.328 0.098 0.000 1.010 244 H CA 0.251 56.400 56.048 0.168 0.000 1.075 244 H CB 0.491 30.293 29.762 0.067 0.000 0.963 244 H HN 0.718 nan 8.280 nan 0.000 0.330 245 D N -1.274 119.166 120.400 0.067 0.000 2.921 245 D HA 0.117 4.757 4.640 0.000 0.000 0.329 245 D C 0.763 177.072 176.300 0.015 0.000 1.293 245 D CA 0.200 54.193 54.000 -0.011 0.000 0.964 245 D CB 0.232 41.012 40.800 -0.033 0.000 1.435 245 D HN 0.222 nan 8.370 nan 0.000 0.548 246 S N -1.194 114.501 115.700 -0.008 0.000 2.474 246 S HA -0.046 4.424 4.470 0.000 0.000 0.235 246 S C 1.055 175.602 174.600 -0.088 0.000 0.997 246 S CA 0.683 58.857 58.200 -0.043 0.000 0.949 246 S CB -0.368 62.806 63.200 -0.043 0.000 0.766 246 S HN 0.473 nan 8.310 nan 0.000 0.517 247 K N -0.687 119.654 120.400 -0.099 0.000 2.380 247 K HA 0.293 4.613 4.320 0.000 0.000 0.198 247 K C -0.955 175.279 176.600 -0.610 0.000 1.070 247 K CA 0.097 56.188 56.287 -0.325 0.000 1.040 247 K CB 0.618 32.848 32.500 -0.451 0.000 0.903 247 K HN 0.406 nan 8.250 nan 0.000 0.549 248 Y N -0.165 120.156 120.300 0.034 0.000 2.492 248 Y HA 0.595 5.145 4.550 0.000 0.000 0.346 248 Y C -0.353 175.463 175.900 -0.140 0.000 0.997 248 Y CA -1.145 56.921 58.100 -0.057 0.000 1.025 248 Y CB 2.358 40.766 38.460 -0.087 0.000 1.263 248 Y HN -0.114 nan 8.280 nan 0.000 0.454 249 A N 0.819 123.575 122.820 -0.107 0.000 2.581 249 A HA 0.768 5.088 4.320 0.000 0.000 0.290 249 A C -2.405 175.160 177.584 -0.031 0.000 1.119 249 A CA -0.883 51.042 52.037 -0.187 0.000 0.670 249 A CB 0.854 19.476 19.000 -0.631 0.000 1.280 249 A HN 0.615 nan 8.150 nan 0.000 0.425 250 Y N -0.079 120.330 120.300 0.182 0.000 2.334 250 Y HA 0.721 5.271 4.550 0.000 0.000 0.328 250 Y C 0.503 176.380 175.900 -0.038 0.000 1.130 250 Y CA 0.079 58.263 58.100 0.140 0.000 1.163 250 Y CB 1.718 40.245 38.460 0.111 0.000 1.207 250 Y HN 0.751 nan 8.280 nan 0.000 0.471 251 M N 0.898 120.310 119.600 -0.313 0.000 2.664 251 M HA 0.780 5.260 4.480 0.000 0.000 0.279 251 M C -0.969 174.495 176.300 -1.393 0.000 1.275 251 M CA -0.605 54.121 55.300 -0.955 0.000 0.829 251 M CB 2.835 34.765 32.600 -1.116 0.000 1.727 251 M HN 0.793 nan 8.290 nan 0.000 0.459 252 G N -0.071 107.547 108.800 -1.970 0.000 2.696 252 G HA2 0.811 4.771 3.960 0.000 0.000 0.295 252 G HA3 0.811 4.771 3.960 0.000 0.000 0.295 252 G C -1.224 173.201 174.900 -0.791 0.000 1.398 252 G CA -0.185 43.918 45.100 -1.662 0.000 0.920 252 G HN 1.096 nan 8.290 nan 0.000 0.492 253 G N -1.044 107.563 108.800 -0.322 0.000 2.353 253 G HA2 0.480 4.440 3.960 0.000 0.000 0.308 253 G HA3 0.480 4.440 3.960 0.000 0.000 0.308 253 G C 0.709 175.722 174.900 0.188 0.000 1.418 253 G CA 0.827 45.814 45.100 -0.189 0.000 0.966 253 G HN 1.600 nan 8.290 nan 0.000 0.638 254 T N -1.783 112.946 114.554 0.291 0.000 3.007 254 T HA -0.009 4.341 4.350 0.000 0.000 0.270 254 T C 2.275 177.041 174.700 0.110 0.000 1.107 254 T CA 2.243 64.469 62.100 0.210 0.000 1.118 254 T CB -0.127 68.860 68.868 0.198 0.000 0.889 254 T HN 0.582 nan 8.240 nan 0.000 0.506 255 S N 1.162 116.913 115.700 0.085 0.000 2.419 255 S HA 0.039 4.509 4.470 0.000 0.000 0.233 255 S C 1.713 176.292 174.600 -0.034 0.000 1.016 255 S CA 1.176 59.406 58.200 0.050 0.000 0.974 255 S CB -0.366 62.891 63.200 0.094 0.000 0.786 255 S HN 0.391 nan 8.310 nan 0.000 0.492 256 M N 0.661 120.241 119.600 -0.034 0.000 2.394 256 M HA 0.296 4.776 4.480 0.000 0.000 0.266 256 M C 2.164 178.473 176.300 0.014 0.000 1.098 256 M CA 0.685 55.974 55.300 -0.019 0.000 1.149 256 M CB -0.646 31.924 32.600 -0.050 0.000 1.369 256 M HN 0.271 nan 8.290 nan 0.000 0.450 257 A N -0.639 122.204 122.820 0.038 0.000 1.929 257 A HA -0.104 4.216 4.320 0.000 0.000 0.216 257 A C 2.236 179.836 177.584 0.026 0.000 1.176 257 A CA 2.056 54.120 52.037 0.044 0.000 0.628 257 A CB -1.162 17.879 19.000 0.068 0.000 0.816 257 A HN 0.436 nan 8.150 nan 0.000 0.444 258 T N 0.878 115.444 114.554 0.020 0.000 2.674 258 T HA -0.087 4.263 4.350 0.000 0.000 0.265 258 T C -0.223 174.467 174.700 -0.018 0.000 1.039 258 T CA 1.732 63.831 62.100 -0.002 0.000 1.150 258 T CB -1.115 67.743 68.868 -0.016 0.000 0.864 258 T HN 0.499 nan 8.240 nan 0.000 0.427 259 P HA 0.008 nan 4.420 nan 0.000 0.220 259 P C 1.517 178.811 177.300 -0.011 0.000 1.148 259 P CA 0.810 63.898 63.100 -0.020 0.000 0.803 259 P CB -0.231 31.461 31.700 -0.013 0.000 0.782 260 I N -0.164 120.403 120.570 -0.006 0.000 2.179 260 I HA -0.159 4.011 4.170 0.000 0.000 0.242 260 I C 2.540 178.653 176.117 -0.006 0.000 1.088 260 I CA 1.371 62.668 61.300 -0.005 0.000 1.357 260 I CB -1.475 36.526 38.000 0.002 0.000 1.051 260 I HN -0.117 nan 8.210 nan 0.000 0.409 261 V N 1.374 121.287 119.914 -0.002 0.000 2.427 261 V HA -0.210 3.910 4.120 0.000 0.000 0.248 261 V C 2.847 178.936 176.094 -0.008 0.000 1.051 261 V CA 1.579 63.878 62.300 -0.002 0.000 1.048 261 V CB -1.169 30.659 31.823 0.008 0.000 0.666 261 V HN 0.441 nan 8.190 nan 0.000 0.456 262 A N 0.808 123.618 122.820 -0.017 0.000 1.908 262 A HA -0.121 4.199 4.320 0.000 0.000 0.218 262 A C 2.425 180.003 177.584 -0.011 0.000 1.181 262 A CA 2.047 54.071 52.037 -0.022 0.000 0.627 262 A CB -1.213 17.763 19.000 -0.041 0.000 0.818 262 A HN 0.526 nan 8.150 nan 0.000 0.445 263 G N -0.306 108.489 108.800 -0.007 0.000 2.408 263 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 263 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 263 G C 1.402 176.296 174.900 -0.009 0.000 1.150 263 G CA 1.041 46.141 45.100 -0.001 0.000 0.776 263 G HN 0.721 nan 8.290 nan 0.000 0.542 264 N N -0.013 118.677 118.700 -0.017 0.000 2.166 264 N HA -0.103 4.637 4.740 0.000 0.000 0.186 264 N C 2.134 177.635 175.510 -0.016 0.000 1.019 264 N CA 0.941 53.974 53.050 -0.028 0.000 0.856 264 N CB -0.070 38.400 38.487 -0.028 0.000 0.993 264 N HN 0.175 nan 8.380 nan 0.000 0.426 265 V N 1.298 121.211 119.914 -0.002 0.000 2.407 265 V HA -0.209 3.911 4.120 0.000 0.000 0.248 265 V C 2.351 178.459 176.094 0.022 0.000 1.055 265 V CA 1.830 64.138 62.300 0.014 0.000 1.049 265 V CB -0.831 30.998 31.823 0.010 0.000 0.662 265 V HN 0.355 nan 8.190 nan 0.000 0.455 266 A N -0.661 122.168 122.820 0.015 0.000 1.902 266 A HA -0.274 4.046 4.320 0.000 0.000 0.217 266 A C 2.183 179.783 177.584 0.026 0.000 1.181 266 A CA 1.837 53.888 52.037 0.024 0.000 0.623 266 A CB -0.433 18.580 19.000 0.023 0.000 0.818 266 A HN 0.625 nan 8.150 nan 0.000 0.443 267 Q N -1.130 118.671 119.800 0.001 0.000 2.084 267 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 267 Q C 2.084 178.079 176.000 -0.007 0.000 0.978 267 Q CA 1.475 57.264 55.803 -0.022 0.000 0.844 267 Q CB -0.333 28.357 28.738 -0.080 0.000 0.898 267 Q HN 0.581 nan 8.270 nan 0.000 0.426 268 L N 0.767 121.993 121.223 0.004 0.000 2.093 268 L HA -0.135 4.205 4.340 0.000 0.000 0.208 268 L C 2.341 179.322 176.870 0.184 0.000 1.085 268 L CA 1.679 56.548 54.840 0.049 0.000 0.755 268 L CB -0.306 41.792 42.059 0.066 0.000 0.904 268 L HN 0.018 nan 8.230 nan 0.000 0.435 269 R N -0.497 120.092 120.500 0.149 0.000 2.075 269 R HA -0.206 4.134 4.340 0.000 0.000 0.232 269 R C 2.329 178.712 176.300 0.139 0.000 1.126 269 R CA 1.658 57.855 56.100 0.161 0.000 0.963 269 R CB -0.285 30.062 30.300 0.077 0.000 0.858 269 R HN 0.578 nan 8.270 nan 0.000 0.435 270 E N -0.661 119.597 120.200 0.097 0.000 2.085 270 E HA -0.304 4.046 4.350 0.000 0.000 0.194 270 E C 1.774 178.429 176.600 0.091 0.000 0.994 270 E CA 1.787 58.236 56.400 0.082 0.000 0.801 270 E CB -0.147 29.596 29.700 0.071 0.000 0.743 270 E HN 0.448 nan 8.360 nan 0.000 0.453 271 H N -0.642 118.410 119.070 -0.030 0.000 2.321 271 H HA -0.134 4.422 4.556 0.000 0.000 0.300 271 H C 1.735 176.997 175.328 -0.110 0.000 1.087 271 H CA 2.199 58.182 56.048 -0.109 0.000 1.319 271 H CB -0.478 29.133 29.762 -0.252 0.000 1.379 271 H HN 0.191 nan 8.280 nan 0.000 0.501 272 F N -0.881 119.002 119.950 -0.111 0.000 2.134 272 F HA -0.180 4.347 4.527 0.000 0.000 0.299 272 F C 2.625 178.329 175.800 -0.160 0.000 1.097 272 F CA 1.120 59.000 58.000 -0.201 0.000 1.264 272 F CB -0.246 38.648 39.000 -0.176 0.000 1.001 272 F HN 0.050 nan 8.300 nan 0.000 0.479 273 V N -0.047 119.925 119.914 0.096 0.000 2.307 273 V HA -0.262 3.858 4.120 0.000 0.000 0.245 273 V C 2.068 178.167 176.094 0.008 0.000 1.045 273 V CA 1.893 64.218 62.300 0.042 0.000 1.024 273 V CB -0.451 31.395 31.823 0.039 0.000 0.651 273 V HN 0.256 nan 8.190 nan 0.000 0.449 274 K N -0.192 120.204 120.400 -0.006 0.000 2.137 274 K HA 0.015 4.335 4.320 0.000 0.000 0.202 274 K C 1.683 178.257 176.600 -0.043 0.000 1.052 274 K CA 1.450 57.732 56.287 -0.007 0.000 0.961 274 K CB -0.084 32.428 32.500 0.021 0.000 0.741 274 K HN 0.533 nan 8.250 nan 0.000 0.452 275 N N -0.273 118.344 118.700 -0.138 0.000 2.407 275 N HA 0.059 4.799 4.740 0.000 0.000 0.182 275 N C 1.133 176.527 175.510 -0.194 0.000 1.079 275 N CA 0.009 52.949 53.050 -0.182 0.000 0.882 275 N CB 0.534 38.842 38.487 -0.298 0.000 1.106 275 N HN -0.036 nan 8.380 nan 0.000 0.461 276 R N 0.140 120.510 120.500 -0.217 0.000 2.397 276 R HA 0.244 4.584 4.340 0.000 0.000 0.241 276 R C 0.501 176.822 176.300 0.035 0.000 0.914 276 R CA 0.461 56.517 56.100 -0.073 0.000 1.071 276 R CB 0.896 31.154 30.300 -0.070 0.000 1.116 276 R HN 0.179 nan 8.270 nan 0.000 0.524 277 G N 2.622 111.432 108.800 0.016 0.000 2.147 277 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 277 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 277 G C 0.120 175.048 174.900 0.047 0.000 1.005 277 G CA 0.654 45.775 45.100 0.035 0.000 0.713 277 G HN 0.463 nan 8.290 nan 0.000 0.515 278 I N -3.872 116.723 120.570 0.043 0.000 2.969 278 I HA 0.791 4.961 4.170 0.000 0.000 0.307 278 I C -0.188 175.914 176.117 -0.026 0.000 1.149 278 I CA -1.266 60.039 61.300 0.008 0.000 1.008 278 I CB 2.026 40.013 38.000 -0.022 0.000 1.232 278 I HN -0.087 nan 8.210 nan 0.000 0.435 279 T N 4.734 119.258 114.554 -0.049 0.000 2.728 279 T HA 0.415 4.765 4.350 0.000 0.000 0.296 279 T C -2.445 172.162 174.700 -0.155 0.000 0.940 279 T CA -0.913 61.147 62.100 -0.067 0.000 1.013 279 T CB 0.479 69.326 68.868 -0.035 0.000 0.912 279 T HN 0.482 nan 8.240 nan 0.000 0.484 280 P HA 0.284 nan 4.420 nan 0.000 0.280 280 P C -0.213 176.936 177.300 -0.252 0.000 1.244 280 P CA -0.740 62.097 63.100 -0.439 0.000 0.784 280 P CB 0.908 32.157 31.700 -0.751 0.000 0.913 281 K N 3.889 124.160 120.400 -0.215 0.000 2.219 281 K HA 0.125 4.445 4.320 0.000 0.000 0.258 281 K C -1.641 174.893 176.600 -0.111 0.000 1.008 281 K CA -1.644 54.569 56.287 -0.124 0.000 0.928 281 K CB -0.422 32.020 32.500 -0.095 0.000 0.983 281 K HN 0.232 nan 8.250 nan 0.000 0.484 282 P HA -0.217 nan 4.420 nan 0.000 0.216 282 P C 1.309 178.587 177.300 -0.037 0.000 1.153 282 P CA 1.745 64.821 63.100 -0.039 0.000 0.858 282 P CB 0.132 31.822 31.700 -0.016 0.000 0.789 283 S N -0.979 114.706 115.700 -0.025 0.000 2.399 283 S HA -0.163 4.307 4.470 0.000 0.000 0.231 283 S C 1.871 176.457 174.600 -0.024 0.000 1.022 283 S CA 1.139 59.339 58.200 -0.000 0.000 0.983 283 S CB -1.537 61.693 63.200 0.051 0.000 0.803 283 S HN 0.027 nan 8.310 nan 0.000 0.480 284 L N 1.316 122.488 121.223 -0.085 0.000 2.072 284 L HA 0.268 4.608 4.340 0.000 0.000 0.205 284 L C 2.224 179.017 176.870 -0.128 0.000 1.079 284 L CA 1.312 56.071 54.840 -0.136 0.000 0.752 284 L CB -0.716 41.162 42.059 -0.301 0.000 0.906 284 L HN 0.322 nan 8.230 nan 0.000 0.436 285 L N -0.286 120.856 121.223 -0.134 0.000 2.042 285 L HA -0.252 4.088 4.340 0.000 0.000 0.210 285 L C 2.651 179.521 176.870 0.000 0.000 1.076 285 L CA 1.825 56.637 54.840 -0.045 0.000 0.749 285 L CB -0.644 41.393 42.059 -0.036 0.000 0.893 285 L HN 0.335 nan 8.230 nan 0.000 0.432 286 K N 0.346 120.741 120.400 -0.008 0.000 2.026 286 K HA -0.185 4.135 4.320 0.000 0.000 0.208 286 K C 2.170 178.774 176.600 0.006 0.000 1.048 286 K CA 1.390 57.681 56.287 0.007 0.000 0.929 286 K CB -0.130 32.371 32.500 0.002 0.000 0.713 286 K HN 0.246 nan 8.250 nan 0.000 0.439 287 A N 0.984 123.803 122.820 -0.002 0.000 1.902 287 A HA -0.110 4.210 4.320 0.000 0.000 0.217 287 A C 2.326 179.916 177.584 0.010 0.000 1.181 287 A CA 1.908 53.942 52.037 -0.005 0.000 0.623 287 A CB -0.852 18.155 19.000 0.012 0.000 0.818 287 A HN 0.507 nan 8.150 nan 0.000 0.443 288 A N -0.306 122.537 122.820 0.038 0.000 1.902 288 A HA -0.033 4.287 4.320 0.000 0.000 0.217 288 A C 2.175 179.779 177.584 0.035 0.000 1.181 288 A CA 1.459 53.537 52.037 0.068 0.000 0.623 288 A CB -0.582 18.520 19.000 0.169 0.000 0.818 288 A HN 0.471 nan 8.150 nan 0.000 0.443 289 L N -0.722 120.523 121.223 0.035 0.000 2.046 289 L HA -0.176 4.164 4.340 0.000 0.000 0.208 289 L C 2.494 179.383 176.870 0.032 0.000 1.077 289 L CA 1.279 56.136 54.840 0.028 0.000 0.747 289 L CB -0.444 41.637 42.059 0.037 0.000 0.896 289 L HN 0.393 nan 8.230 nan 0.000 0.432 290 I N -0.395 120.195 120.570 0.034 0.000 2.286 290 I HA -0.232 3.938 4.170 0.000 0.000 0.245 290 I C 2.745 178.872 176.117 0.017 0.000 1.104 290 I CA 1.063 62.392 61.300 0.049 0.000 1.397 290 I CB -0.371 37.614 38.000 -0.024 0.000 1.072 290 I HN 0.170 nan 8.210 nan 0.000 0.417 291 A N 0.628 123.439 122.820 -0.016 0.000 1.972 291 A HA -0.103 4.217 4.320 0.000 0.000 0.219 291 A C 2.297 179.803 177.584 -0.130 0.000 1.169 291 A CA 1.805 53.805 52.037 -0.063 0.000 0.635 291 A CB -1.157 17.815 19.000 -0.046 0.000 0.810 291 A HN 0.479 nan 8.150 nan 0.000 0.446 292 G N -1.009 107.745 108.800 -0.075 0.000 2.880 292 G HA2 0.387 4.347 3.960 0.000 0.000 0.209 292 G HA3 0.387 4.347 3.960 0.000 0.000 0.209 292 G C 0.703 175.561 174.900 -0.070 0.000 1.157 292 G CA 0.608 45.659 45.100 -0.082 0.000 0.779 292 G HN 0.768 nan 8.290 nan 0.000 0.539 293 A N 0.099 122.896 122.820 -0.039 0.000 2.366 293 A HA 0.700 5.020 4.320 0.000 0.000 0.249 293 A C 0.528 178.117 177.584 0.009 0.000 1.084 293 A CA 0.367 52.414 52.037 0.016 0.000 0.794 293 A CB 0.481 19.541 19.000 0.100 0.000 1.034 293 A HN 0.879 nan 8.150 nan 0.000 0.491 294 A N 1.212 124.055 122.820 0.038 0.000 2.292 294 A HA 0.518 4.838 4.320 0.000 0.000 0.319 294 A C -0.185 177.449 177.584 0.083 0.000 1.206 294 A CA -0.481 51.576 52.037 0.033 0.000 0.835 294 A CB 0.270 19.274 19.000 0.006 0.000 1.164 294 A HN 0.845 nan 8.150 nan 0.000 0.505 295 D N 2.423 122.871 120.400 0.081 0.000 2.401 295 D HA 0.043 4.683 4.640 0.000 0.000 0.254 295 D C 1.211 177.473 176.300 -0.062 0.000 1.192 295 D CA -0.118 53.866 54.000 -0.026 0.000 0.885 295 D CB 0.372 41.079 40.800 -0.155 0.000 1.147 295 D HN 0.485 nan 8.370 nan 0.000 0.478 296 I N 1.003 121.533 120.570 -0.067 0.000 3.444 296 I HA 0.288 4.458 4.170 0.000 0.000 0.287 296 I C 1.178 177.258 176.117 -0.061 0.000 1.302 296 I CA 0.297 61.571 61.300 -0.045 0.000 1.368 296 I CB -0.044 37.943 38.000 -0.021 0.000 1.048 296 I HN 0.508 nan 8.210 nan 0.000 0.487 297 G N 1.351 110.085 108.800 -0.111 0.000 2.318 297 G HA2 -0.180 3.780 3.960 0.000 0.000 0.172 297 G HA3 -0.180 3.780 3.960 0.000 0.000 0.172 297 G C 0.567 175.392 174.900 -0.125 0.000 1.002 297 G CA 0.107 45.149 45.100 -0.096 0.000 0.697 297 G HN 0.341 nan 8.290 nan 0.000 0.483 298 L N 1.031 122.151 121.223 -0.172 0.000 2.446 298 L HA 0.464 4.804 4.340 0.000 0.000 0.219 298 L C 1.804 178.526 176.870 -0.246 0.000 1.116 298 L CA 0.901 55.635 54.840 -0.177 0.000 0.844 298 L CB -0.436 41.523 42.059 -0.168 0.000 0.970 298 L HN 1.003 nan 8.230 nan 0.000 0.457 299 G N -0.549 108.006 108.800 -0.408 0.000 2.782 299 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 299 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 299 G C -0.995 173.502 174.900 -0.672 0.000 1.372 299 G CA -0.553 44.238 45.100 -0.515 0.000 0.862 299 G HN 0.096 nan 8.290 nan 0.000 0.547 300 Y N -0.586 119.536 120.300 -0.296 0.000 2.576 300 Y HA 0.608 5.158 4.550 0.000 0.000 0.346 300 Y C -1.858 173.768 175.900 -0.456 0.000 1.018 300 Y CA -1.825 55.965 58.100 -0.516 0.000 1.050 300 Y CB 2.162 40.022 38.460 -1.000 0.000 1.280 300 Y HN 0.596 nan 8.280 nan 0.000 0.474 301 P HA 0.222 nan 4.420 nan 0.000 0.276 301 P C -1.204 176.008 177.300 -0.146 0.000 1.252 301 P CA -0.563 62.461 63.100 -0.127 0.000 0.802 301 P CB 0.644 32.347 31.700 0.005 0.000 1.035 302 N N -0.135 118.425 118.700 -0.234 0.000 2.600 302 N HA 0.146 4.886 4.740 0.000 0.000 0.272 302 N C 0.405 175.785 175.510 -0.217 0.000 1.095 302 N CA -0.320 52.620 53.050 -0.184 0.000 0.993 302 N CB 1.550 39.933 38.487 -0.175 0.000 1.603 302 N HN 0.486 nan 8.380 nan 0.000 0.526 303 G N 1.937 110.644 108.800 -0.156 0.000 2.848 303 G HA2 -0.111 3.849 3.960 0.000 0.000 0.208 303 G HA3 -0.111 3.849 3.960 0.000 0.000 0.208 303 G C 0.978 175.812 174.900 -0.111 0.000 1.152 303 G CA 0.189 45.207 45.100 -0.138 0.000 0.789 303 G HN 0.585 nan 8.290 nan 0.000 0.531 304 N N 0.678 119.312 118.700 -0.109 0.000 2.336 304 N HA -0.051 4.689 4.740 0.000 0.000 0.177 304 N C 2.155 177.613 175.510 -0.086 0.000 1.018 304 N CA 1.194 54.191 53.050 -0.089 0.000 0.878 304 N CB -0.023 38.411 38.487 -0.089 0.000 0.997 304 N HN 0.694 nan 8.380 nan 0.000 0.433 305 Q N -0.261 119.478 119.800 -0.101 0.000 2.217 305 Q HA 0.347 4.687 4.340 0.000 0.000 0.217 305 Q C 0.968 176.922 176.000 -0.077 0.000 0.844 305 Q CA 0.305 56.068 55.803 -0.068 0.000 0.957 305 Q CB 0.783 29.489 28.738 -0.053 0.000 1.127 305 Q HN 0.068 nan 8.270 nan 0.000 0.503 306 G N 1.868 110.554 108.800 -0.191 0.000 2.611 306 G HA2 -0.354 3.606 3.960 0.000 0.000 0.301 306 G HA3 -0.354 3.606 3.960 0.000 0.000 0.301 306 G C -0.112 174.537 174.900 -0.419 0.000 1.233 306 G CA 0.308 45.178 45.100 -0.383 0.000 0.993 306 G HN 0.547 nan 8.290 nan 0.000 0.553 307 W N 2.318 123.698 121.300 0.133 0.000 3.290 307 W HA 0.477 5.137 4.660 -0.000 0.000 0.287 307 W C 1.408 178.085 176.519 0.264 0.000 1.288 307 W CA 0.738 58.176 57.345 0.155 0.000 1.725 307 W CB 0.173 29.667 29.460 0.057 0.000 1.103 307 W HN 1.584 nan 8.180 nan 0.000 0.670 308 G N 0.676 109.671 108.800 0.325 0.000 2.373 308 G HA2 -0.148 3.812 3.960 0.000 0.000 0.634 308 G HA3 -0.148 3.812 3.960 0.000 0.000 0.634 308 G C -1.270 173.711 174.900 0.136 0.000 1.267 308 G CA -1.268 43.969 45.100 0.229 0.000 1.008 308 G HN 0.012 nan 8.290 nan 0.000 0.497 309 R N -0.281 120.273 120.500 0.089 0.000 2.297 309 R HA 0.560 4.900 4.340 0.000 0.000 0.308 309 R C 0.583 176.910 176.300 0.045 0.000 1.029 309 R CA -0.585 55.549 56.100 0.055 0.000 0.929 309 R CB 1.009 31.330 30.300 0.034 0.000 1.046 309 R HN 0.567 nan 8.270 nan 0.000 0.461 310 V N 3.918 123.854 119.914 0.037 0.000 2.644 310 V HA -0.026 4.094 4.120 0.000 0.000 0.305 310 V C 0.144 176.237 176.094 -0.003 0.000 1.053 310 V CA 0.956 63.267 62.300 0.019 0.000 1.186 310 V CB 1.183 33.014 31.823 0.013 0.000 0.895 310 V HN 0.832 nan 8.190 nan 0.000 0.490 311 T N 6.379 120.922 114.554 -0.019 0.000 3.141 311 T HA 0.222 4.572 4.350 0.000 0.000 0.377 311 T C 0.528 175.189 174.700 -0.065 0.000 1.258 311 T CA -0.354 61.723 62.100 -0.038 0.000 1.263 311 T CB 1.042 69.889 68.868 -0.036 0.000 1.066 311 T HN 0.474 nan 8.240 nan 0.000 0.546 312 L N 3.029 124.203 121.223 -0.081 0.000 2.141 312 L HA -0.009 4.331 4.340 0.000 0.000 0.209 312 L C 2.191 178.948 176.870 -0.189 0.000 1.094 312 L CA 1.944 56.711 54.840 -0.122 0.000 0.763 312 L CB -0.224 41.758 42.059 -0.129 0.000 0.908 312 L HN 0.601 nan 8.230 nan 0.000 0.437 313 D N -1.039 119.256 120.400 -0.174 0.000 2.219 313 D HA -0.231 4.409 4.640 0.000 0.000 0.205 313 D C 1.745 177.927 176.300 -0.197 0.000 0.970 313 D CA 1.267 55.128 54.000 -0.232 0.000 0.851 313 D CB -0.371 40.357 40.800 -0.121 0.000 0.943 313 D HN 0.375 nan 8.370 nan 0.000 0.488 314 K N 0.282 120.605 120.400 -0.128 0.000 2.155 314 K HA 0.045 4.365 4.320 0.000 0.000 0.203 314 K C 2.204 178.737 176.600 -0.111 0.000 1.052 314 K CA 0.886 57.113 56.287 -0.100 0.000 0.948 314 K CB 0.032 32.484 32.500 -0.080 0.000 0.728 314 K HN 0.021 nan 8.250 nan 0.000 0.448 315 S N 1.498 117.124 115.700 -0.123 0.000 2.453 315 S HA 0.009 4.479 4.470 0.000 0.000 0.231 315 S C 1.834 176.347 174.600 -0.145 0.000 1.005 315 S CA 0.662 58.807 58.200 -0.092 0.000 0.949 315 S CB -0.101 63.061 63.200 -0.062 0.000 0.774 315 S HN 0.196 nan 8.310 nan 0.000 0.510 316 L N 1.350 122.399 121.223 -0.289 0.000 2.093 316 L HA -0.035 4.305 4.340 0.000 0.000 0.208 316 L C 1.207 177.924 176.870 -0.255 0.000 1.085 316 L CA 0.837 55.400 54.840 -0.462 0.000 0.755 316 L CB -0.353 41.132 42.059 -0.957 0.000 0.904 316 L HN 0.251 nan 8.230 nan 0.000 0.435 317 N N -0.032 118.587 118.700 -0.136 0.000 2.273 317 N HA 0.089 4.829 4.740 0.000 0.000 0.231 317 N C -0.026 175.515 175.510 0.052 0.000 1.134 317 N CA 0.008 53.058 53.050 0.000 0.000 0.856 317 N CB 0.429 38.934 38.487 0.030 0.000 1.068 317 N HN 0.092 nan 8.380 nan 0.000 0.510 318 V N -0.710 119.236 119.914 0.054 0.000 2.872 318 V HA 0.455 4.575 4.120 0.000 0.000 0.307 318 V C 0.844 177.059 176.094 0.202 0.000 1.072 318 V CA -1.393 60.969 62.300 0.104 0.000 1.148 318 V CB 0.183 32.080 31.823 0.124 0.000 0.954 318 V HN 0.172 nan 8.190 nan 0.000 0.490 319 A N 4.749 127.644 122.820 0.126 0.000 2.371 319 A HA 0.730 5.050 4.320 0.000 0.000 0.257 319 A C -0.398 177.259 177.584 0.121 0.000 1.089 319 A CA -0.147 51.963 52.037 0.122 0.000 0.794 319 A CB 0.098 19.168 19.000 0.117 0.000 1.029 319 A HN 1.761 nan 8.150 nan 0.000 0.488 320 Y N -1.325 118.989 120.300 0.023 0.000 2.644 320 Y HA 0.728 5.278 4.550 0.000 0.000 0.338 320 Y C -1.142 174.705 175.900 -0.088 0.000 1.119 320 Y CA -1.562 56.526 58.100 -0.019 0.000 1.060 320 Y CB 1.035 39.528 38.460 0.054 0.000 1.294 320 Y HN 0.412 nan 8.280 nan 0.000 0.472 321 V N 2.146 122.073 119.914 0.022 0.000 2.531 321 V HA 0.353 4.473 4.120 0.000 0.000 0.301 321 V C -1.080 175.049 176.094 0.058 0.000 1.034 321 V CA -0.730 61.532 62.300 -0.063 0.000 0.865 321 V CB 1.642 33.309 31.823 -0.260 0.000 0.995 321 V HN 0.785 nan 8.190 nan 0.000 0.424 322 N N 3.197 121.944 118.700 0.079 0.000 2.990 322 N HA 0.242 4.982 4.740 0.000 0.000 0.288 322 N C 0.256 175.706 175.510 -0.101 0.000 1.624 322 N CA -0.275 52.765 53.050 -0.017 0.000 0.961 322 N CB -0.052 38.436 38.487 0.000 0.000 1.259 322 N HN 0.722 nan 8.380 nan 0.000 0.489 323 E N -0.533 119.548 120.200 -0.198 0.000 2.360 323 E HA -0.227 4.123 4.350 0.000 0.000 0.238 323 E C -0.028 176.455 176.600 -0.195 0.000 1.186 323 E CA 0.824 57.080 56.400 -0.239 0.000 0.719 323 E CB -1.568 28.056 29.700 -0.126 0.000 1.236 323 E HN 0.696 nan 8.360 nan 0.000 0.386 324 S N -1.580 113.998 115.700 -0.203 0.000 2.548 324 S HA 0.137 4.607 4.470 0.000 0.000 0.215 324 S C 0.613 175.156 174.600 -0.095 0.000 0.976 324 S CA 0.219 58.358 58.200 -0.102 0.000 0.908 324 S CB 0.991 64.167 63.200 -0.040 0.000 0.781 324 S HN 0.257 nan 8.310 nan 0.000 0.519 325 S N 1.412 116.997 115.700 -0.191 0.000 2.541 325 S HA 0.696 5.166 4.470 0.000 0.000 0.280 325 S C -0.733 173.833 174.600 -0.057 0.000 1.112 325 S CA -0.339 57.820 58.200 -0.069 0.000 0.925 325 S CB 1.767 65.010 63.200 0.071 0.000 1.067 325 S HN 0.563 nan 8.310 nan 0.000 0.479 326 S N 4.033 119.756 115.700 0.039 0.000 2.542 326 S HA 0.807 5.277 4.470 0.000 0.000 0.293 326 S C -1.079 173.580 174.600 0.098 0.000 1.089 326 S CA -0.844 57.402 58.200 0.076 0.000 0.961 326 S CB 0.981 64.198 63.200 0.029 0.000 1.062 326 S HN 0.732 nan 8.310 nan 0.000 0.483 327 L N 1.865 123.151 121.223 0.104 0.000 2.362 327 L HA 0.663 5.003 4.340 0.000 0.000 0.271 327 L C -0.003 176.867 176.870 0.001 0.000 1.002 327 L CA -0.658 54.210 54.840 0.048 0.000 0.818 327 L CB 2.316 44.391 42.059 0.026 0.000 1.298 327 L HN 0.687 nan 8.230 nan 0.000 0.420 328 S N -0.270 115.421 115.700 -0.014 0.000 2.718 328 S HA 0.411 4.881 4.470 0.000 0.000 0.300 328 S C -0.335 174.234 174.600 -0.051 0.000 1.117 328 S CA -0.627 57.554 58.200 -0.031 0.000 1.002 328 S CB 1.809 64.994 63.200 -0.024 0.000 1.092 328 S HN 0.600 nan 8.310 nan 0.000 0.542 329 T N 2.862 117.377 114.554 -0.065 0.000 2.849 329 T HA 0.140 4.490 4.350 0.000 0.000 0.289 329 T C 1.056 175.707 174.700 -0.082 0.000 1.010 329 T CA 1.257 63.302 62.100 -0.092 0.000 1.161 329 T CB -0.175 68.628 68.868 -0.110 0.000 0.989 329 T HN 1.198 nan 8.240 nan 0.000 0.523 330 S N 0.888 116.536 115.700 -0.086 0.000 2.488 330 S HA -0.196 4.274 4.470 0.000 0.000 0.258 330 S C 0.073 174.644 174.600 -0.049 0.000 1.281 330 S CA 0.829 58.988 58.200 -0.069 0.000 1.334 330 S CB -1.684 61.474 63.200 -0.071 0.000 1.647 330 S HN 0.811 nan 8.310 nan 0.000 0.635 331 Q N 1.965 121.737 119.800 -0.047 0.000 2.312 331 Q HA 0.640 4.980 4.340 0.000 0.000 0.236 331 Q C -0.071 175.905 176.000 -0.041 0.000 0.965 331 Q CA -0.007 55.774 55.803 -0.036 0.000 0.894 331 Q CB 0.826 29.549 28.738 -0.024 0.000 1.225 331 Q HN 0.731 nan 8.270 nan 0.000 0.478 332 K N -1.252 119.127 120.400 -0.036 0.000 2.477 332 K HA 0.818 5.138 4.320 0.000 0.000 0.255 332 K C -1.762 174.811 176.600 -0.046 0.000 0.952 332 K CA -1.008 55.250 56.287 -0.047 0.000 0.826 332 K CB 1.845 34.322 32.500 -0.038 0.000 1.331 332 K HN 0.505 nan 8.250 nan 0.000 0.437 333 A N 1.360 124.147 122.820 -0.054 0.000 2.342 333 A HA 0.673 4.993 4.320 0.000 0.000 0.323 333 A C -0.986 176.469 177.584 -0.217 0.000 1.125 333 A CA -0.690 51.287 52.037 -0.100 0.000 0.785 333 A CB 1.563 20.640 19.000 0.128 0.000 1.221 333 A HN 0.661 nan 8.150 nan 0.000 0.463 334 T N 1.979 116.278 114.554 -0.425 0.000 2.848 334 T HA 0.633 4.983 4.350 0.000 0.000 0.285 334 T C -1.328 173.041 174.700 -0.552 0.000 0.995 334 T CA 0.017 61.933 62.100 -0.307 0.000 0.970 334 T CB 0.544 69.327 68.868 -0.142 0.000 0.976 334 T HN 0.458 nan 8.240 nan 0.000 0.441 335 Y N 0.109 120.453 120.300 0.073 0.000 2.570 335 Y HA 0.684 5.234 4.550 -0.000 0.000 0.345 335 Y C 0.361 176.322 175.900 0.103 0.000 1.014 335 Y CA -1.135 57.016 58.100 0.086 0.000 1.063 335 Y CB 2.083 40.601 38.460 0.098 0.000 1.272 335 Y HN 0.485 nan 8.280 nan 0.000 0.477 336 S N 1.747 117.612 115.700 0.276 0.000 2.500 336 S HA 0.631 5.101 4.470 0.000 0.000 0.301 336 S C -1.819 172.949 174.600 0.281 0.000 1.092 336 S CA -0.652 57.681 58.200 0.222 0.000 1.030 336 S CB 1.102 64.378 63.200 0.127 0.000 1.031 336 S HN 0.482 nan 8.310 nan 0.000 0.483 337 F N 1.990 122.016 119.950 0.126 0.000 2.561 337 F HA 0.475 5.002 4.527 0.000 0.000 0.313 337 F C -0.472 175.397 175.800 0.114 0.000 1.126 337 F CA -0.291 57.764 58.000 0.092 0.000 0.918 337 F CB 1.512 40.545 39.000 0.055 0.000 1.199 337 F HN 0.418 nan 8.300 nan 0.000 0.444 338 T N 5.938 120.110 114.554 -0.637 0.000 2.727 338 T HA 0.671 5.021 4.350 0.000 0.000 0.298 338 T C 0.041 174.430 174.700 -0.518 0.000 0.942 338 T CA -0.278 61.596 62.100 -0.376 0.000 0.997 338 T CB 0.707 69.423 68.868 -0.252 0.000 0.917 338 T HN 0.747 nan 8.240 nan 0.000 0.487 339 A N 3.511 126.299 122.820 -0.053 0.000 2.293 339 A HA 0.715 5.035 4.320 0.000 0.000 0.302 339 A C 0.440 178.060 177.584 0.060 0.000 1.119 339 A CA -0.686 51.400 52.037 0.082 0.000 0.823 339 A CB 0.535 19.599 19.000 0.107 0.000 1.097 339 A HN 0.671 nan 8.150 nan 0.000 0.491 340 T N 1.609 116.197 114.554 0.056 0.000 2.794 340 T HA 0.592 4.942 4.350 0.000 0.000 0.280 340 T C 0.462 175.193 174.700 0.053 0.000 0.987 340 T CA 0.208 62.335 62.100 0.045 0.000 0.993 340 T CB 1.397 70.283 68.868 0.029 0.000 0.939 340 T HN 1.074 nan 8.240 nan 0.000 0.449 341 A N 1.773 124.627 122.820 0.056 0.000 2.386 341 A HA 0.650 4.970 4.320 0.000 0.000 0.246 341 A C 1.561 179.166 177.584 0.036 0.000 1.089 341 A CA 0.398 52.467 52.037 0.053 0.000 0.790 341 A CB -0.684 18.351 19.000 0.058 0.000 1.042 341 A HN 1.623 nan 8.150 nan 0.000 0.497 342 G N -0.438 108.381 108.800 0.031 0.000 2.279 342 G HA2 -0.165 3.795 3.960 0.000 0.000 0.223 342 G HA3 -0.165 3.795 3.960 0.000 0.000 0.223 342 G C 0.208 175.117 174.900 0.015 0.000 1.015 342 G CA 0.514 45.628 45.100 0.023 0.000 0.621 342 G HN 0.833 nan 8.290 nan 0.000 0.506 343 K N 0.851 121.259 120.400 0.012 0.000 2.426 343 K HA 0.528 4.848 4.320 0.000 0.000 0.251 343 K C -2.940 173.652 176.600 -0.014 0.000 0.941 343 K CA -2.093 54.194 56.287 0.000 0.000 0.808 343 K CB 2.848 35.350 32.500 0.002 0.000 1.265 343 K HN -0.049 nan 8.250 nan 0.000 0.432 344 P HA -0.028 nan 4.420 nan 0.000 0.268 344 P C -1.005 176.243 177.300 -0.086 0.000 1.208 344 P CA -0.369 62.699 63.100 -0.054 0.000 0.777 344 P CB 0.390 32.050 31.700 -0.067 0.000 0.875 345 L N 2.889 124.037 121.223 -0.126 0.000 2.298 345 L HA 0.423 4.763 4.340 0.000 0.000 0.284 345 L C -0.653 176.114 176.870 -0.173 0.000 1.013 345 L CA -0.048 54.679 54.840 -0.190 0.000 0.824 345 L CB 0.642 42.510 42.059 -0.318 0.000 1.221 345 L HN 0.187 nan 8.230 nan 0.000 0.418 346 K N 6.494 126.790 120.400 -0.175 0.000 2.376 346 K HA 0.637 4.957 4.320 0.000 0.000 0.257 346 K C -1.364 175.195 176.600 -0.068 0.000 0.939 346 K CA -0.499 55.744 56.287 -0.074 0.000 0.809 346 K CB 2.213 34.518 32.500 -0.325 0.000 1.121 346 K HN 0.518 nan 8.250 nan 0.000 0.425 347 I N 1.254 121.839 120.570 0.025 0.000 2.436 347 I HA 0.218 4.388 4.170 0.000 0.000 0.289 347 I C -0.467 175.622 176.117 -0.047 0.000 1.010 347 I CA -0.567 60.683 61.300 -0.083 0.000 1.098 347 I CB 2.135 40.040 38.000 -0.158 0.000 1.266 347 I HN 0.412 nan 8.210 nan 0.000 0.434 348 S N 6.492 122.159 115.700 -0.055 0.000 2.519 348 S HA 0.659 5.129 4.470 0.000 0.000 0.309 348 S C -1.141 173.429 174.600 -0.050 0.000 1.100 348 S CA -0.541 57.604 58.200 -0.092 0.000 1.059 348 S CB 1.136 64.288 63.200 -0.079 0.000 1.008 348 S HN 0.470 nan 8.310 nan 0.000 0.478 349 L N 6.734 127.934 121.223 -0.038 0.000 2.287 349 L HA 0.800 5.140 4.340 0.000 0.000 0.287 349 L C -1.337 175.630 176.870 0.162 0.000 1.022 349 L CA -0.166 54.733 54.840 0.098 0.000 0.814 349 L CB 1.285 43.403 42.059 0.098 0.000 1.217 349 L HN 0.474 nan 8.230 nan 0.000 0.420 350 V N 5.110 125.165 119.914 0.235 0.000 2.709 350 V HA 0.620 4.740 4.120 0.000 0.000 0.308 350 V C -1.089 175.240 176.094 0.392 0.000 1.062 350 V CA -0.432 61.970 62.300 0.170 0.000 0.901 350 V CB 1.696 33.541 31.823 0.037 0.000 1.003 350 V HN 0.907 nan 8.190 nan 0.000 0.425 351 W N 1.581 122.926 121.300 0.076 0.000 3.033 351 W HA 0.778 5.438 4.660 -0.000 0.000 0.336 351 W C -0.609 175.950 176.519 0.066 0.000 1.173 351 W CA -0.958 56.446 57.345 0.098 0.000 1.185 351 W CB 1.403 30.943 29.460 0.133 0.000 1.425 351 W HN 0.332 nan 8.180 nan 0.000 0.536 352 S N 2.630 118.466 115.700 0.227 0.000 2.485 352 S HA 0.057 4.527 4.470 0.000 0.000 0.312 352 S C -0.447 174.266 174.600 0.188 0.000 1.102 352 S CA -0.151 58.116 58.200 0.112 0.000 1.066 352 S CB -0.201 63.046 63.200 0.079 0.000 1.102 352 S HN 0.467 nan 8.310 nan 0.000 0.519 353 D N 2.463 122.942 120.400 0.131 0.000 2.358 353 D HA 0.461 5.101 4.640 0.000 0.000 0.244 353 D C 0.347 176.741 176.300 0.157 0.000 1.163 353 D CA -0.343 53.795 54.000 0.230 0.000 0.945 353 D CB 0.788 41.653 40.800 0.108 0.000 1.152 353 D HN 0.521 nan 8.370 nan 0.000 0.451 354 A N 2.325 125.240 122.820 0.158 0.000 2.445 354 A HA 0.367 4.687 4.320 0.000 0.000 0.242 354 A C -2.138 175.510 177.584 0.107 0.000 1.075 354 A CA -0.926 51.179 52.037 0.113 0.000 0.777 354 A CB -0.255 18.802 19.000 0.097 0.000 1.013 354 A HN 0.506 nan 8.150 nan 0.000 0.493 355 P HA 0.286 nan 4.420 nan 0.000 0.269 355 P C -0.232 177.145 177.300 0.130 0.000 1.209 355 P CA 0.235 63.435 63.100 0.166 0.000 0.776 355 P CB 0.788 32.585 31.700 0.161 0.000 0.876 356 A N 2.490 125.387 122.820 0.129 0.000 2.264 356 A HA 0.452 4.772 4.320 0.000 0.000 0.304 356 A C 0.506 178.175 177.584 0.142 0.000 1.100 356 A CA -0.443 51.592 52.037 -0.003 0.000 0.839 356 A CB 0.186 18.965 19.000 -0.368 0.000 1.121 356 A HN 0.512 nan 8.150 nan 0.000 0.496 357 S N -0.900 114.843 115.700 0.073 0.000 2.576 357 S HA 0.247 4.717 4.470 0.000 0.000 0.276 357 S C 1.484 176.170 174.600 0.143 0.000 1.339 357 S CA 0.226 58.486 58.200 0.101 0.000 1.039 357 S CB 0.344 63.576 63.200 0.053 0.000 0.902 357 S HN 1.119 nan 8.310 nan 0.000 0.516 358 T N 0.353 115.007 114.554 0.166 0.000 3.118 358 T HA -0.028 4.322 4.350 0.000 0.000 0.260 358 T C 1.414 176.179 174.700 0.108 0.000 1.139 358 T CA 1.010 63.223 62.100 0.190 0.000 1.085 358 T CB -0.726 68.218 68.868 0.126 0.000 0.934 358 T HN 0.722 nan 8.240 nan 0.000 0.518 359 T N -0.680 113.918 114.554 0.072 0.000 3.107 359 T HA 0.584 4.934 4.350 0.000 0.000 0.249 359 T C 0.874 175.592 174.700 0.030 0.000 1.096 359 T CA -0.066 62.061 62.100 0.045 0.000 1.012 359 T CB -0.188 68.701 68.868 0.035 0.000 0.977 359 T HN 0.548 nan 8.240 nan 0.000 0.527 360 A N 1.912 124.744 122.820 0.020 0.000 2.425 360 A HA 0.549 4.869 4.320 0.000 0.000 0.249 360 A C 1.558 179.135 177.584 -0.012 0.000 1.084 360 A CA -0.109 51.924 52.037 -0.006 0.000 0.781 360 A CB 0.416 19.393 19.000 -0.038 0.000 1.019 360 A HN 0.450 nan 8.150 nan 0.000 0.490 361 S N 0.956 116.651 115.700 -0.008 0.000 2.496 361 S HA 0.138 4.608 4.470 0.000 0.000 0.224 361 S C 0.340 174.929 174.600 -0.017 0.000 0.996 361 S CA 0.560 58.757 58.200 -0.004 0.000 0.927 361 S CB -0.182 63.020 63.200 0.005 0.000 0.774 361 S HN 0.524 nan 8.310 nan 0.000 0.524 362 V N 2.707 122.602 119.914 -0.030 0.000 2.483 362 V HA 0.381 4.501 4.120 0.000 0.000 0.297 362 V C 1.183 177.223 176.094 -0.089 0.000 1.027 362 V CA -0.158 62.119 62.300 -0.038 0.000 0.855 362 V CB 1.634 33.454 31.823 -0.005 0.000 0.995 362 V HN 0.539 nan 8.190 nan 0.000 0.424 363 T N 2.201 116.662 114.554 -0.154 0.000 3.054 363 T HA 0.122 4.472 4.350 0.000 0.000 0.259 363 T C 0.724 175.316 174.700 -0.181 0.000 1.092 363 T CA 0.218 62.137 62.100 -0.301 0.000 1.121 363 T CB 0.011 68.525 68.868 -0.589 0.000 0.912 363 T HN 0.268 nan 8.240 nan 0.000 0.489 364 L N 2.376 123.556 121.223 -0.072 0.000 2.499 364 L HA 0.251 4.591 4.340 0.000 0.000 0.273 364 L C 1.018 177.921 176.870 0.054 0.000 1.195 364 L CA 0.240 55.091 54.840 0.019 0.000 0.882 364 L CB 0.840 42.948 42.059 0.082 0.000 1.133 364 L HN 0.019 nan 8.230 nan 0.000 0.483 365 V N 3.016 122.988 119.914 0.097 0.000 2.602 365 V HA 0.192 4.312 4.120 0.000 0.000 0.235 365 V C 0.519 176.695 176.094 0.138 0.000 1.087 365 V CA 0.379 62.736 62.300 0.095 0.000 1.117 365 V CB -0.167 31.704 31.823 0.081 0.000 0.820 365 V HN 0.768 nan 8.190 nan 0.000 0.490 366 N N 1.868 120.699 118.700 0.218 0.000 2.419 366 N HA 0.306 5.046 4.740 0.000 0.000 0.277 366 N C -1.198 174.470 175.510 0.263 0.000 1.006 366 N CA -0.191 52.967 53.050 0.180 0.000 0.923 366 N CB 1.491 40.052 38.487 0.123 0.000 1.140 366 N HN 0.238 nan 8.380 nan 0.000 0.488 367 D N 2.869 123.351 120.400 0.136 0.000 2.427 367 D HA 0.323 4.963 4.640 0.000 0.000 0.226 367 D C -0.606 175.656 176.300 -0.065 0.000 1.076 367 D CA -0.342 53.766 54.000 0.180 0.000 0.849 367 D CB 0.506 41.470 40.800 0.272 0.000 1.052 367 D HN 0.331 nan 8.370 nan 0.000 0.515 368 L N 2.571 123.529 121.223 -0.442 0.000 2.334 368 L HA 0.522 4.862 4.340 0.000 0.000 0.275 368 L C 0.011 176.743 176.870 -0.230 0.000 1.036 368 L CA -0.928 53.569 54.840 -0.572 0.000 0.807 368 L CB 1.530 42.861 42.059 -1.213 0.000 1.231 368 L HN 0.231 nan 8.230 nan 0.000 0.438 369 D N 2.031 122.365 120.400 -0.109 0.000 2.481 369 D HA 0.451 5.091 4.640 0.000 0.000 0.244 369 D C -1.041 175.255 176.300 -0.007 0.000 1.057 369 D CA -0.407 53.624 54.000 0.051 0.000 0.848 369 D CB 3.058 43.998 40.800 0.234 0.000 1.388 369 D HN 0.099 nan 8.370 nan 0.000 0.475 370 L N 2.083 123.305 121.223 -0.002 0.000 2.282 370 L HA 0.480 4.820 4.340 0.000 0.000 0.288 370 L C -1.266 175.579 176.870 -0.043 0.000 1.033 370 L CA -0.408 54.406 54.840 -0.044 0.000 0.807 370 L CB 1.369 43.386 42.059 -0.070 0.000 1.209 370 L HN 0.137 nan 8.230 nan 0.000 0.423 371 V N 6.505 126.416 119.914 -0.005 0.000 2.525 371 V HA 0.503 4.623 4.120 0.000 0.000 0.299 371 V C -0.532 175.590 176.094 0.047 0.000 1.034 371 V CA -0.601 61.703 62.300 0.007 0.000 0.863 371 V CB 1.627 33.494 31.823 0.073 0.000 0.999 371 V HN 0.495 nan 8.190 nan 0.000 0.423 372 I N 3.426 124.042 120.570 0.076 0.000 2.404 372 I HA 0.550 4.720 4.170 0.000 0.000 0.293 372 I C 0.317 176.562 176.117 0.214 0.000 0.992 372 I CA -0.274 61.110 61.300 0.140 0.000 1.149 372 I CB 1.878 39.941 38.000 0.105 0.000 1.315 372 I HN 0.542 nan 8.210 nan 0.000 0.446 373 T N 5.282 119.942 114.554 0.177 0.000 2.779 373 T HA 0.697 5.047 4.350 0.000 0.000 0.280 373 T C 0.281 174.999 174.700 0.029 0.000 0.987 373 T CA -0.481 61.695 62.100 0.127 0.000 0.966 373 T CB 1.732 70.638 68.868 0.064 0.000 0.933 373 T HN 0.711 nan 8.240 nan 0.000 0.442 374 A N 4.411 127.212 122.820 -0.032 0.000 2.287 374 A HA 0.611 4.931 4.320 0.000 0.000 0.273 374 A C -1.349 176.004 177.584 -0.385 0.000 1.091 374 A CA -1.595 50.148 52.037 -0.489 0.000 0.817 374 A CB -0.026 18.899 19.000 -0.125 0.000 1.069 374 A HN 0.510 nan 8.150 nan 0.000 0.492 375 P HA -0.140 nan 4.420 nan 0.000 0.219 375 P C 0.552 177.780 177.300 -0.121 0.000 1.146 375 P CA 1.599 64.556 63.100 -0.238 0.000 0.808 375 P CB -0.058 31.520 31.700 -0.203 0.000 0.779 376 N N -1.519 117.122 118.700 -0.097 0.000 2.276 376 N HA 0.134 4.874 4.740 0.000 0.000 0.212 376 N C 1.154 176.649 175.510 -0.025 0.000 1.127 376 N CA 0.368 53.395 53.050 -0.039 0.000 0.834 376 N CB -0.711 37.770 38.487 -0.010 0.000 1.014 376 N HN 0.172 nan 8.380 nan 0.000 0.491 377 G N -0.965 107.815 108.800 -0.033 0.000 2.195 377 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 377 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 377 G C 0.088 174.987 174.900 -0.002 0.000 0.984 377 G CA 0.364 45.455 45.100 -0.014 0.000 0.633 377 G HN 0.458 nan 8.290 nan 0.000 0.525 378 T N 1.967 116.529 114.554 0.012 0.000 2.916 378 T HA 0.459 4.809 4.350 0.000 0.000 0.303 378 T C 0.344 175.045 174.700 0.003 0.000 1.025 378 T CA 0.529 62.619 62.100 -0.016 0.000 1.142 378 T CB 1.154 70.028 68.868 0.009 0.000 0.947 378 T HN 0.454 nan 8.240 nan 0.000 0.544 379 Q N 1.369 121.100 119.800 -0.114 0.000 2.301 379 Q HA 0.516 4.856 4.340 0.000 0.000 0.267 379 Q C -1.443 174.419 176.000 -0.231 0.000 1.035 379 Q CA -0.795 54.985 55.803 -0.038 0.000 0.856 379 Q CB 1.873 30.602 28.738 -0.015 0.000 1.337 379 Q HN 0.627 nan 8.270 nan 0.000 0.450 380 Y N -0.263 120.006 120.300 -0.051 0.000 2.442 380 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 380 Y C -0.264 175.497 175.900 -0.231 0.000 0.976 380 Y CA -1.034 57.001 58.100 -0.109 0.000 1.040 380 Y CB 1.731 40.114 38.460 -0.128 0.000 1.228 380 Y HN 0.395 nan 8.280 nan 0.000 0.451 381 V N -0.291 119.489 119.914 -0.223 0.000 2.769 381 V HA 0.952 5.072 4.120 0.000 0.000 0.312 381 V C 0.461 176.352 176.094 -0.337 0.000 1.058 381 V CA -0.960 61.093 62.300 -0.412 0.000 0.952 381 V CB 1.510 32.756 31.823 -0.961 0.000 1.019 381 V HN 0.964 nan 8.190 nan 0.000 0.445 382 G N 2.506 111.142 108.800 -0.272 0.000 2.265 382 G HA2 0.234 4.194 3.960 0.000 0.000 0.240 382 G HA3 0.234 4.194 3.960 0.000 0.000 0.240 382 G C 0.404 175.160 174.900 -0.242 0.000 1.270 382 G CA 0.646 45.599 45.100 -0.245 0.000 0.901 382 G HN 1.437 nan 8.290 nan 0.000 0.507 383 N N -0.435 118.062 118.700 -0.338 0.000 2.753 383 N HA -0.168 4.572 4.740 0.000 0.000 0.251 383 N C -0.126 175.289 175.510 -0.159 0.000 1.097 383 N CA 1.580 54.547 53.050 -0.138 0.000 0.786 383 N CB -0.719 37.857 38.487 0.148 0.000 1.137 383 N HN 0.746 nan 8.380 nan 0.000 0.566 384 D N -0.129 120.051 120.400 -0.366 0.000 2.411 384 D HA 0.248 4.888 4.640 0.000 0.000 0.225 384 D C 0.114 176.303 176.300 -0.185 0.000 1.156 384 D CA -0.323 53.578 54.000 -0.166 0.000 0.874 384 D CB -0.343 40.360 40.800 -0.162 0.000 1.034 384 D HN 0.128 nan 8.370 nan 0.000 0.502 385 F N 1.498 121.565 119.950 0.195 0.000 2.639 385 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 385 F C 0.921 176.926 175.800 0.343 0.000 1.109 385 F CA -0.290 57.877 58.000 0.278 0.000 1.335 385 F CB 0.542 39.681 39.000 0.230 0.000 1.014 385 F HN 0.132 nan 8.300 nan 0.000 0.537 386 T N -3.066 111.693 114.554 0.340 0.000 2.824 386 T HA 0.419 4.769 4.350 0.000 0.000 0.282 386 T C -0.131 174.408 174.700 -0.269 0.000 0.993 386 T CA -0.863 61.306 62.100 0.116 0.000 0.967 386 T CB 1.762 70.665 68.868 0.058 0.000 0.960 386 T HN -0.077 nan 8.240 nan 0.000 0.441 387 S N 3.730 119.102 115.700 -0.546 0.000 2.564 387 S HA 0.421 4.891 4.470 0.000 0.000 0.278 387 S C -1.922 172.414 174.600 -0.441 0.000 1.333 387 S CA -1.056 56.581 58.200 -0.938 0.000 1.048 387 S CB -0.413 62.385 63.200 -0.669 0.000 0.900 387 S HN 0.723 nan 8.310 nan 0.000 0.505 388 P HA 0.153 nan 4.420 nan 0.000 0.275 388 P C -0.598 176.404 177.300 -0.496 0.000 1.228 388 P CA -0.148 62.658 63.100 -0.490 0.000 0.786 388 P CB 0.147 31.692 31.700 -0.257 0.000 0.927 389 Y N 0.802 120.965 120.300 -0.229 0.000 2.470 389 Y HA 0.029 4.579 4.550 -0.000 0.000 0.302 389 Y C 1.515 177.223 175.900 -0.321 0.000 1.194 389 Y CA -0.233 57.713 58.100 -0.256 0.000 1.271 389 Y CB -0.371 37.912 38.460 -0.295 0.000 1.092 389 Y HN 0.365 nan 8.280 nan 0.000 0.513 390 N N -1.200 117.368 118.700 -0.219 0.000 2.299 390 N HA -0.011 4.729 4.740 0.000 0.000 0.246 390 N C -0.121 175.220 175.510 -0.283 0.000 1.254 390 N CA 0.201 53.065 53.050 -0.311 0.000 0.879 390 N CB -0.194 38.172 38.487 -0.202 0.000 1.214 390 N HN 0.333 nan 8.380 nan 0.000 0.510 391 D N -0.891 119.385 120.400 -0.208 0.000 2.474 391 D HA 0.099 4.739 4.640 0.000 0.000 0.213 391 D C -0.704 175.588 176.300 -0.014 0.000 1.120 391 D CA -0.117 53.856 54.000 -0.044 0.000 0.836 391 D CB -0.535 40.255 40.800 -0.018 0.000 1.019 391 D HN 0.085 nan 8.370 nan 0.000 0.507 392 N N 0.366 118.977 118.700 -0.149 0.000 2.564 392 N HA 0.301 5.041 4.740 0.000 0.000 0.248 392 N C -1.377 174.065 175.510 -0.114 0.000 0.986 392 N CA -0.700 52.328 53.050 -0.038 0.000 0.921 392 N CB 0.720 39.201 38.487 -0.010 0.000 1.136 392 N HN 0.036 nan 8.380 nan 0.000 0.509 393 W N 0.814 122.089 121.300 -0.042 0.000 2.375 393 W HA 0.301 4.961 4.660 0.000 0.000 0.336 393 W C 0.440 176.932 176.519 -0.045 0.000 1.160 393 W CA -0.494 56.812 57.345 -0.066 0.000 1.266 393 W CB 0.671 30.052 29.460 -0.132 0.000 1.195 393 W HN 0.256 nan 8.180 nan 0.000 0.599 394 D N 0.671 121.188 120.400 0.195 0.000 2.233 394 D HA 0.300 4.940 4.640 0.000 0.000 0.240 394 D C 0.382 176.768 176.300 0.144 0.000 1.074 394 D CA -0.216 53.872 54.000 0.147 0.000 0.838 394 D CB 1.637 42.515 40.800 0.129 0.000 1.124 394 D HN 0.646 nan 8.370 nan 0.000 0.475 395 G N 3.272 112.141 108.800 0.114 0.000 3.863 395 G HA2 0.036 3.996 3.960 0.000 0.000 0.290 395 G HA3 0.036 3.996 3.960 0.000 0.000 0.290 395 G C 0.991 175.961 174.900 0.117 0.000 1.018 395 G CA -0.216 44.949 45.100 0.108 0.000 0.824 395 G HN 0.325 nan 8.290 nan 0.000 0.507 396 R N -0.264 120.303 120.500 0.112 0.000 2.470 396 R HA 0.204 4.544 4.340 0.000 0.000 0.210 396 R C -0.118 176.216 176.300 0.057 0.000 0.873 396 R CA -0.013 56.133 56.100 0.078 0.000 1.015 396 R CB 0.153 30.491 30.300 0.062 0.000 1.348 396 R HN 0.166 nan 8.270 nan 0.000 0.650 397 N N 2.618 121.358 118.700 0.067 0.000 2.487 397 N HA 0.077 4.817 4.740 0.000 0.000 0.292 397 N C 0.071 175.452 175.510 -0.214 0.000 1.108 397 N CA -0.151 52.890 53.050 -0.015 0.000 0.956 397 N CB 1.159 39.688 38.487 0.069 0.000 1.176 397 N HN 0.141 nan 8.380 nan 0.000 0.484 398 N N -0.138 118.251 118.700 -0.518 0.000 2.295 398 N HA 0.043 4.783 4.740 0.000 0.000 0.221 398 N C -0.888 173.967 175.510 -1.093 0.000 1.129 398 N CA -0.079 52.105 53.050 -1.443 0.000 0.836 398 N CB 0.372 38.050 38.487 -1.349 0.000 1.040 398 N HN 0.085 nan 8.380 nan 0.000 0.494 399 V N 0.403 120.023 119.914 -0.490 0.000 2.525 399 V HA 0.375 4.495 4.120 0.000 0.000 0.299 399 V C -0.547 175.431 176.094 -0.194 0.000 1.034 399 V CA -0.730 61.402 62.300 -0.280 0.000 0.863 399 V CB 2.080 33.785 31.823 -0.197 0.000 0.999 399 V HN 0.119 nan 8.190 nan 0.000 0.423 400 E N 3.747 123.862 120.200 -0.143 0.000 2.248 400 E HA 0.529 4.879 4.350 0.000 0.000 0.267 400 E C -1.284 175.109 176.600 -0.345 0.000 0.877 400 E CA -0.830 55.470 56.400 -0.166 0.000 0.759 400 E CB 2.392 32.102 29.700 0.016 0.000 1.182 400 E HN 0.631 nan 8.360 nan 0.000 0.418 401 N N 1.187 119.564 118.700 -0.540 0.000 2.238 401 N HA 0.397 5.137 4.740 0.000 0.000 0.302 401 N C -1.324 173.748 175.510 -0.730 0.000 1.072 401 N CA -0.507 52.091 53.050 -0.754 0.000 0.792 401 N CB 2.544 40.163 38.487 -1.446 0.000 1.425 401 N HN 0.090 nan 8.380 nan 0.000 0.478 402 V N 2.792 122.379 119.914 -0.545 0.000 2.407 402 V HA 0.494 4.614 4.120 0.000 0.000 0.291 402 V C -0.862 175.128 176.094 -0.173 0.000 1.018 402 V CA -0.527 61.499 62.300 -0.457 0.000 0.842 402 V CB 0.689 32.323 31.823 -0.315 0.000 0.996 402 V HN 0.523 nan 8.190 nan 0.000 0.426 403 F N 5.646 125.470 119.950 -0.211 0.000 2.427 403 F HA 0.614 5.141 4.527 0.000 0.000 0.348 403 F C -0.040 175.675 175.800 -0.141 0.000 1.125 403 F CA -0.854 57.093 58.000 -0.089 0.000 0.989 403 F CB 1.790 40.885 39.000 0.157 0.000 1.165 403 F HN 0.279 nan 8.300 nan 0.000 0.442 404 I N 3.758 124.312 120.570 -0.026 0.000 2.411 404 I HA 0.220 4.390 4.170 0.000 0.000 0.284 404 I C 0.407 176.503 176.117 -0.034 0.000 1.012 404 I CA -0.553 60.679 61.300 -0.113 0.000 1.119 404 I CB 1.344 39.167 38.000 -0.295 0.000 1.261 404 I HN 0.562 nan 8.210 nan 0.000 0.448 405 N N 4.393 123.110 118.700 0.027 0.000 2.244 405 N HA -0.022 4.718 4.740 0.000 0.000 0.183 405 N C 0.636 176.160 175.510 0.023 0.000 1.016 405 N CA 0.724 53.794 53.050 0.034 0.000 0.866 405 N CB 0.229 38.754 38.487 0.064 0.000 0.980 405 N HN 0.675 nan 8.380 nan 0.000 0.430 406 A N 1.590 124.432 122.820 0.036 0.000 3.030 406 A HA 0.365 4.685 4.320 0.000 0.000 0.335 406 A C -2.375 175.248 177.584 0.065 0.000 1.089 406 A CA -1.125 50.940 52.037 0.048 0.000 0.807 406 A CB 0.630 19.667 19.000 0.062 0.000 1.099 406 A HN -0.054 nan 8.150 nan 0.000 0.474 407 P HA 0.228 nan 4.420 nan 0.000 0.274 407 P C -0.520 176.880 177.300 0.167 0.000 1.237 407 P CA -0.063 63.096 63.100 0.099 0.000 0.793 407 P CB 0.687 32.368 31.700 -0.032 0.000 0.977 408 Q N 0.153 120.125 119.800 0.286 0.000 2.327 408 Q HA 0.262 4.602 4.340 0.000 0.000 0.254 408 Q C 0.129 176.272 176.000 0.238 0.000 0.952 408 Q CA -0.198 55.732 55.803 0.211 0.000 0.884 408 Q CB 0.427 29.251 28.738 0.143 0.000 1.224 408 Q HN 0.357 nan 8.270 nan 0.000 0.422 409 S N 1.078 116.859 115.700 0.135 0.000 2.533 409 S HA 0.553 5.023 4.470 0.000 0.000 0.282 409 S C 0.218 174.879 174.600 0.103 0.000 1.304 409 S CA 0.347 58.613 58.200 0.109 0.000 1.063 409 S CB 0.395 63.631 63.200 0.059 0.000 0.881 409 S HN 0.801 nan 8.310 nan 0.000 0.493 410 G N 2.238 111.103 108.800 0.109 0.000 2.359 410 G HA2 0.117 4.077 3.960 0.000 0.000 0.303 410 G HA3 0.117 4.077 3.960 0.000 0.000 0.303 410 G C -1.045 173.920 174.900 0.107 0.000 1.293 410 G CA -1.037 44.099 45.100 0.060 0.000 0.964 410 G HN 0.591 nan 8.290 nan 0.000 0.531 411 T N 1.092 115.673 114.554 0.044 0.000 2.771 411 T HA 0.564 4.914 4.350 0.000 0.000 0.291 411 T C -0.755 173.995 174.700 0.083 0.000 0.954 411 T CA 0.283 62.436 62.100 0.088 0.000 1.045 411 T CB 0.624 69.513 68.868 0.034 0.000 0.917 411 T HN 0.375 nan 8.240 nan 0.000 0.484 412 Y N 1.595 121.951 120.300 0.093 0.000 2.334 412 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 412 Y C 1.199 177.170 175.900 0.118 0.000 1.130 412 Y CA -0.688 57.478 58.100 0.109 0.000 1.163 412 Y CB 1.222 39.760 38.460 0.131 0.000 1.207 412 Y HN 0.493 nan 8.280 nan 0.000 0.471 413 T N 5.160 119.833 114.554 0.198 0.000 2.767 413 T HA 0.561 4.911 4.350 0.000 0.000 0.284 413 T C -0.387 174.418 174.700 0.175 0.000 0.973 413 T CA -0.430 61.766 62.100 0.159 0.000 0.996 413 T CB 0.104 69.026 68.868 0.090 0.000 0.927 413 T HN 0.327 nan 8.240 nan 0.000 0.456 414 I N 3.245 123.927 120.570 0.187 0.000 2.382 414 I HA 0.355 4.525 4.170 0.000 0.000 0.286 414 I C 0.158 176.377 176.117 0.171 0.000 1.002 414 I CA -0.560 60.846 61.300 0.178 0.000 1.135 414 I CB 1.552 39.674 38.000 0.203 0.000 1.288 414 I HN 0.516 nan 8.210 nan 0.000 0.448 415 E N 5.218 125.479 120.200 0.102 0.000 2.199 415 E HA 0.554 4.904 4.350 0.000 0.000 0.269 415 E C -1.247 175.359 176.600 0.010 0.000 0.899 415 E CA -0.810 55.624 56.400 0.056 0.000 0.772 415 E CB 3.062 32.785 29.700 0.039 0.000 1.155 415 E HN 0.231 nan 8.360 nan 0.000 0.408 416 V N 3.693 123.577 119.914 -0.051 0.000 2.334 416 V HA 0.190 4.310 4.120 0.000 0.000 0.281 416 V C -0.410 175.566 176.094 -0.197 0.000 1.016 416 V CA -0.682 61.482 62.300 -0.227 0.000 0.832 416 V CB 1.129 32.603 31.823 -0.582 0.000 0.999 416 V HN 0.623 nan 8.190 nan 0.000 0.439 417 Q N 3.159 122.874 119.800 -0.142 0.000 2.293 417 Q HA 0.681 5.021 4.340 0.000 0.000 0.261 417 Q C -0.087 175.846 176.000 -0.112 0.000 0.960 417 Q CA -0.624 55.132 55.803 -0.079 0.000 0.882 417 Q CB 2.378 31.128 28.738 0.019 0.000 1.275 417 Q HN 0.830 nan 8.270 nan 0.000 0.445 418 A N 2.662 125.421 122.820 -0.101 0.000 2.527 418 A HA 0.065 4.385 4.320 0.000 0.000 0.313 418 A C 0.002 177.564 177.584 -0.038 0.000 1.410 418 A CA -0.250 51.722 52.037 -0.108 0.000 1.060 418 A CB -0.317 18.619 19.000 -0.108 0.000 1.137 418 A HN 0.908 nan 8.150 nan 0.000 0.542 419 Y N 3.019 123.243 120.300 -0.126 0.000 2.220 419 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 419 Y C 0.517 176.366 175.900 -0.085 0.000 1.129 419 Y CA 1.871 59.908 58.100 -0.105 0.000 1.161 419 Y CB 0.253 38.658 38.460 -0.091 0.000 0.997 419 Y HN 0.621 nan 8.280 nan 0.000 0.522 420 N N -0.541 118.077 118.700 -0.136 0.000 2.697 420 N HA 0.242 4.982 4.740 0.000 0.000 0.271 420 N C -2.273 173.196 175.510 -0.069 0.000 1.149 420 N CA -0.285 52.647 53.050 -0.197 0.000 0.939 420 N CB 1.431 39.776 38.487 -0.236 0.000 1.534 420 N HN -0.166 nan 8.380 nan 0.000 0.556 421 V N 6.106 125.975 119.914 -0.076 0.000 2.383 421 V HA 0.371 4.491 4.120 0.000 0.000 0.261 421 V C -1.489 174.588 176.094 -0.028 0.000 0.987 421 V CA -0.933 61.342 62.300 -0.041 0.000 0.853 421 V CB 1.270 33.060 31.823 -0.057 0.000 1.095 421 V HN 0.588 nan 8.190 nan 0.000 0.461 422 P HA 0.011 nan 4.420 nan 0.000 0.225 422 P C 0.521 177.822 177.300 0.002 0.000 1.156 422 P CA 0.885 63.978 63.100 -0.012 0.000 0.787 422 P CB 0.614 32.311 31.700 -0.005 0.000 0.802 423 V N 0.340 120.264 119.914 0.016 0.000 2.260 423 V HA 0.536 4.656 4.120 0.000 0.000 0.263 423 V C 0.722 176.831 176.094 0.026 0.000 1.036 423 V CA -0.434 61.881 62.300 0.025 0.000 0.874 423 V CB 0.644 32.491 31.823 0.039 0.000 1.116 423 V HN 0.055 nan 8.190 nan 0.000 0.454 424 G N 2.933 111.740 108.800 0.012 0.000 2.735 424 G HA2 0.814 4.774 3.960 0.000 0.000 0.301 424 G HA3 0.814 4.774 3.960 0.000 0.000 0.301 424 G C -2.521 172.384 174.900 0.009 0.000 1.279 424 G CA -1.165 43.940 45.100 0.009 0.000 1.019 424 G HN 0.443 nan 8.290 nan 0.000 0.497 425 P HA 0.364 nan 4.420 nan 0.000 0.276 425 P C -1.187 176.129 177.300 0.027 0.000 1.252 425 P CA -0.338 62.770 63.100 0.013 0.000 0.802 425 P CB 1.437 33.146 31.700 0.015 0.000 1.035 426 Q N 0.082 119.899 119.800 0.029 0.000 2.331 426 Q HA 0.415 4.755 4.340 0.000 0.000 0.267 426 Q C -0.389 175.677 176.000 0.110 0.000 1.006 426 Q CA -0.393 55.441 55.803 0.052 0.000 0.818 426 Q CB 1.238 29.968 28.738 -0.013 0.000 1.276 426 Q HN 0.502 nan 8.270 nan 0.000 0.450 427 T N 2.898 117.519 114.554 0.112 0.000 2.849 427 T HA 0.828 5.178 4.350 0.000 0.000 0.276 427 T C -0.962 173.864 174.700 0.211 0.000 0.971 427 T CA -0.176 61.973 62.100 0.081 0.000 0.949 427 T CB 0.198 69.044 68.868 -0.036 0.000 1.093 427 T HN 0.520 nan 8.240 nan 0.000 0.545 428 F N -1.546 118.445 119.950 0.068 0.000 2.773 428 F HA 0.745 5.272 4.527 -0.000 0.000 0.314 428 F C -1.006 174.844 175.800 0.083 0.000 1.160 428 F CA -1.140 56.931 58.000 0.119 0.000 0.920 428 F CB 0.936 39.990 39.000 0.090 0.000 1.323 428 F HN 0.421 nan 8.300 nan 0.000 0.457 429 S N 1.191 117.037 115.700 0.243 0.000 2.568 429 S HA 0.837 5.307 4.470 0.000 0.000 0.293 429 S C -1.286 173.452 174.600 0.229 0.000 1.089 429 S CA -0.790 57.476 58.200 0.110 0.000 0.945 429 S CB 1.935 65.152 63.200 0.028 0.000 1.077 429 S HN 0.652 nan 8.310 nan 0.000 0.485 430 L N 1.576 122.875 121.223 0.127 0.000 2.381 430 L HA 0.848 5.188 4.340 0.000 0.000 0.268 430 L C -0.589 176.300 176.870 0.031 0.000 0.997 430 L CA -0.708 54.172 54.840 0.066 0.000 0.818 430 L CB 1.906 43.951 42.059 -0.024 0.000 1.310 430 L HN 0.780 nan 8.230 nan 0.000 0.416 431 A N 4.320 127.142 122.820 0.003 0.000 2.393 431 A HA 0.863 5.183 4.320 0.000 0.000 0.306 431 A C -1.116 176.420 177.584 -0.079 0.000 1.050 431 A CA -0.387 51.657 52.037 0.011 0.000 0.724 431 A CB 1.262 20.285 19.000 0.039 0.000 1.248 431 A HN 0.605 nan 8.150 nan 0.000 0.424 432 I N 2.206 122.695 120.570 -0.135 0.000 2.466 432 I HA 0.430 4.600 4.170 0.000 0.000 0.289 432 I C -0.836 175.139 176.117 -0.237 0.000 1.026 432 I CA -0.889 60.228 61.300 -0.304 0.000 1.078 432 I CB 2.190 39.803 38.000 -0.646 0.000 1.249 432 I HN 0.313 nan 8.210 nan 0.000 0.429 433 V N 6.621 126.409 119.914 -0.210 0.000 2.417 433 V HA 0.511 4.631 4.120 0.000 0.000 0.291 433 V C -0.229 175.787 176.094 -0.131 0.000 1.024 433 V CA -0.395 61.824 62.300 -0.135 0.000 0.861 433 V CB 1.602 33.348 31.823 -0.128 0.000 0.985 433 V HN 0.871 nan 8.190 nan 0.000 0.436 434 N N 0.000 118.682 118.700 -0.030 0.000 1.763 434 N HA 0.000 4.740 4.740 0.000 0.000 0.220 434 N CA 0.000 53.063 53.050 0.022 0.000 0.885 434 N CB 0.000 38.577 38.487 0.149 0.000 1.341 434 N HN 0.000 nan 8.380 nan 0.000 0.667