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 2qvj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 V N -0.186 119.728 119.914 -0.001 0.000 2.854 3 V HA 0.225 4.345 4.120 -0.001 0.000 0.236 3 V C 0.975 177.069 176.094 -0.000 0.000 1.157 3 V CA 0.584 62.883 62.300 -0.001 0.000 1.187 3 V CB -0.136 31.687 31.823 -0.001 0.000 0.949 3 V HN 0.521 nan 8.190 nan 0.000 0.488 4 T N 2.285 116.839 114.554 -0.000 0.000 2.856 4 T HA 0.579 4.928 4.350 -0.001 0.000 0.292 4 T C -0.485 174.215 174.700 0.000 0.000 0.980 4 T CA -0.001 62.099 62.100 -0.000 0.000 1.091 4 T CB 1.835 70.703 68.868 -0.000 0.000 0.936 4 T HN 0.054 nan 8.240 nan 0.000 0.503 5 V N 4.349 124.263 119.914 0.000 0.000 2.487 5 V HA 0.468 4.587 4.120 -0.001 0.000 0.298 5 V C -0.010 176.084 176.094 0.000 0.000 1.028 5 V CA -0.890 61.411 62.300 0.000 0.000 0.860 5 V CB 1.568 33.392 31.823 0.000 0.000 0.991 5 V HN 0.748 nan 8.190 nan 0.000 0.427 6 K N 3.594 123.994 120.400 0.000 0.000 2.267 6 K HA 0.624 4.943 4.320 -0.001 0.000 0.246 6 K C -0.398 176.202 176.600 0.001 0.000 0.954 6 K CA -0.984 55.303 56.287 0.001 0.000 0.824 6 K CB 2.737 35.237 32.500 0.000 0.000 1.167 6 K HN 0.790 nan 8.250 nan 0.000 0.431 7 R N 2.696 123.196 120.500 0.001 0.000 2.254 7 R HA 0.184 4.524 4.340 -0.001 0.000 0.318 7 R C 1.125 177.426 176.300 0.001 0.000 1.031 7 R CA -0.332 55.768 56.100 0.001 0.000 0.905 7 R CB 0.041 30.341 30.300 0.001 0.000 1.050 7 R HN 0.779 nan 8.270 nan 0.000 0.456 8 I N 0.888 121.459 120.570 0.001 0.000 2.335 8 I HA -0.203 3.966 4.170 -0.001 0.000 0.251 8 I C 1.681 177.798 176.117 0.001 0.000 1.129 8 I CA 1.197 62.498 61.300 0.001 0.000 1.402 8 I CB -0.264 37.737 38.000 0.001 0.000 1.069 8 I HN 0.667 nan 8.210 nan 0.000 0.424 9 I N 1.376 121.946 120.570 0.001 0.000 2.500 9 I HA -0.151 4.019 4.170 -0.001 0.000 0.252 9 I C 1.226 177.343 176.117 0.001 0.000 1.142 9 I CA 1.714 63.014 61.300 0.001 0.000 1.451 9 I CB -0.289 37.712 38.000 0.001 0.000 1.093 9 I HN 0.162 nan 8.210 nan 0.000 0.430 10 D N -0.404 119.997 120.400 0.001 0.000 2.479 10 D HA 0.119 4.759 4.640 -0.001 0.000 0.216 10 D C 0.597 176.897 176.300 0.000 0.000 1.110 10 D CA 0.240 54.240 54.000 0.000 0.000 0.841 10 D CB 0.185 40.985 40.800 0.001 0.000 1.040 10 D HN 0.184 nan 8.370 nan 0.000 0.505 11 N N -0.280 118.420 118.700 0.000 0.000 2.857 11 N HA -0.164 4.576 4.740 -0.001 0.000 0.242 11 N C -0.292 175.218 175.510 0.000 0.000 0.983 11 N CA 1.546 54.596 53.050 0.000 0.000 0.934 11 N CB -1.723 36.764 38.487 0.000 0.000 1.115 11 N HN 0.332 nan 8.380 nan 0.000 0.593 12 T N -2.658 111.897 114.554 0.000 0.000 2.868 12 T HA 0.515 4.865 4.350 -0.001 0.000 0.292 12 T C 0.548 175.248 174.700 0.000 0.000 1.028 12 T CA -0.762 61.338 62.100 0.000 0.000 1.059 12 T CB 1.749 70.617 68.868 0.000 0.000 0.991 12 T HN -0.029 nan 8.240 nan 0.000 0.531 13 V N 2.552 122.466 119.914 0.000 0.000 2.439 13 V HA 0.436 4.556 4.120 -0.001 0.000 0.282 13 V C 0.208 176.302 176.094 0.000 0.000 1.039 13 V CA -0.823 61.477 62.300 0.000 0.000 0.913 13 V CB 1.017 32.841 31.823 0.000 0.000 0.983 13 V HN 0.907 nan 8.190 nan 0.000 0.460 14 I N 5.453 126.024 120.570 0.000 0.000 2.441 14 I HA 0.553 4.722 4.170 -0.001 0.000 0.295 14 I C -0.724 175.393 176.117 0.000 0.000 0.994 14 I CA -0.486 60.814 61.300 0.000 0.000 1.144 14 I CB 1.728 39.728 38.000 0.001 0.000 1.314 14 I HN 0.366 nan 8.210 nan 0.000 0.445 15 V N 8.869 128.783 119.914 0.000 0.000 2.293 15 V HA 0.363 4.483 4.120 -0.001 0.000 0.275 15 V C -2.050 174.044 176.094 0.000 0.000 1.021 15 V CA -1.399 60.901 62.300 0.000 0.000 0.815 15 V CB 0.585 32.408 31.823 0.000 0.000 1.025 15 V HN 0.657 nan 8.190 nan 0.000 0.448 16 P HA 0.309 nan 4.420 nan 0.000 0.271 16 P C -0.692 176.608 177.300 -0.001 0.000 1.233 16 P CA -0.096 63.003 63.100 -0.000 0.000 0.764 16 P CB 0.691 32.391 31.700 -0.001 0.000 0.825 17 K N 2.726 123.126 120.400 -0.001 0.000 2.318 17 K HA 0.678 4.997 4.320 -0.001 0.000 0.249 17 K C -0.488 176.111 176.600 -0.001 0.000 0.942 17 K CA -0.815 55.471 56.287 -0.001 0.000 0.808 17 K CB 2.228 34.728 32.500 -0.000 0.000 1.189 17 K HN 0.340 nan 8.250 nan 0.000 0.428 18 L N 2.496 123.718 121.223 -0.001 0.000 2.381 18 L HA 0.487 4.827 4.340 -0.001 0.000 0.268 18 L C -2.134 174.736 176.870 -0.001 0.000 0.997 18 L CA -2.245 52.594 54.840 -0.002 0.000 0.818 18 L CB 1.791 43.848 42.059 -0.003 0.000 1.310 18 L HN 0.461 nan 8.230 nan 0.000 0.416 19 P HA 0.086 nan 4.420 nan 0.000 0.264 19 P C -0.514 176.787 177.300 0.001 0.000 1.183 19 P CA -0.188 62.913 63.100 0.001 0.000 0.763 19 P CB 0.498 32.199 31.700 0.001 0.000 0.807 20 A N 2.842 125.663 122.820 0.002 0.000 2.511 20 A HA 0.114 4.434 4.320 -0.001 0.000 0.242 20 A C 0.607 178.193 177.584 0.004 0.000 1.069 20 A CA 0.087 52.126 52.037 0.003 0.000 0.763 20 A CB -0.355 18.647 19.000 0.004 0.000 1.001 20 A HN 0.585 nan 8.150 nan 0.000 0.498 21 N N 1.341 120.043 118.700 0.004 0.000 2.813 21 N HA 0.141 4.880 4.740 -0.001 0.000 0.282 21 N C -1.043 174.473 175.510 0.009 0.000 1.748 21 N CA -0.315 52.738 53.050 0.006 0.000 0.860 21 N CB 0.478 38.965 38.487 0.001 0.000 1.204 21 N HN 0.694 nan 8.380 nan 0.000 0.490 22 E N 0.041 120.248 120.200 0.012 0.000 2.042 22 E HA 0.250 4.600 4.350 -0.001 0.000 0.260 22 E C -1.029 175.583 176.600 0.020 0.000 0.975 22 E CA -0.539 55.870 56.400 0.015 0.000 0.799 22 E CB 0.659 30.367 29.700 0.013 0.000 1.131 22 E HN 0.064 nan 8.360 nan 0.000 0.423 23 D N 4.281 124.696 120.400 0.024 0.000 2.502 23 D HA 0.223 4.862 4.640 -0.001 0.000 0.301 23 D C -2.409 173.910 176.300 0.031 0.000 1.202 23 D CA -1.781 52.239 54.000 0.033 0.000 0.878 23 D CB 1.281 42.110 40.800 0.049 0.000 1.062 23 D HN 0.306 nan 8.370 nan 0.000 0.499 24 P HA 0.045 nan 4.420 nan 0.000 0.271 24 P C 0.191 177.491 177.300 -0.001 0.000 1.216 24 P CA -0.549 62.563 63.100 0.020 0.000 0.776 24 P CB 0.810 32.527 31.700 0.028 0.000 0.881 25 V N 0.025 119.921 119.914 -0.031 0.000 2.811 25 V HA 0.276 4.396 4.120 -0.001 0.000 0.302 25 V C 0.087 176.090 176.094 -0.151 0.000 1.063 25 V CA -0.200 62.020 62.300 -0.134 0.000 1.088 25 V CB 0.149 31.810 31.823 -0.270 0.000 0.982 25 V HN 0.443 nan 8.190 nan 0.000 0.485 26 E N 2.632 122.713 120.200 -0.200 0.000 2.176 26 E HA 0.485 4.835 4.350 -0.001 0.000 0.267 26 E C -1.575 174.922 176.600 -0.173 0.000 0.893 26 E CA -0.462 55.879 56.400 -0.098 0.000 0.761 26 E CB 1.779 31.457 29.700 -0.037 0.000 1.133 26 E HN 0.766 nan 8.360 nan 0.000 0.409 27 Y N 2.236 122.538 120.300 0.004 0.000 2.301 27 Y HA 0.154 4.704 4.550 -0.001 0.000 0.325 27 Y C -1.382 174.544 175.900 0.044 0.000 1.203 27 Y CA -2.100 56.024 58.100 0.039 0.000 1.255 27 Y CB 0.645 39.152 38.460 0.079 0.000 1.232 27 Y HN 0.503 nan 8.280 nan 0.000 0.501 28 P HA -0.213 nan 4.420 nan 0.000 0.219 28 P C 0.960 178.147 177.300 -0.188 0.000 1.146 28 P CA 2.049 65.114 63.100 -0.059 0.000 0.808 28 P CB 0.160 31.826 31.700 -0.057 0.000 0.779 29 A N -0.166 122.748 122.820 0.156 0.000 1.969 29 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 29 A C 1.940 179.665 177.584 0.235 0.000 1.169 29 A CA 1.646 53.877 52.037 0.323 0.000 0.635 29 A CB -1.121 18.133 19.000 0.423 0.000 0.810 29 A HN 0.092 nan 8.150 nan 0.000 0.445 30 D N -1.638 118.867 120.400 0.175 0.000 2.178 30 D HA -0.139 4.501 4.640 -0.001 0.000 0.202 30 D C 1.593 177.919 176.300 0.045 0.000 0.974 30 D CA 1.261 55.329 54.000 0.113 0.000 0.841 30 D CB -0.341 40.529 40.800 0.116 0.000 0.953 30 D HN 0.659 nan 8.370 nan 0.000 0.478 31 Y N 0.549 120.757 120.300 -0.154 0.000 2.145 31 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 31 Y C 1.729 177.398 175.900 -0.386 0.000 1.145 31 Y CA 1.501 59.390 58.100 -0.352 0.000 1.148 31 Y CB -0.335 37.752 38.460 -0.620 0.000 0.981 31 Y HN -0.182 nan 8.280 nan 0.000 0.507 32 F N -0.155 119.861 119.950 0.110 0.000 2.802 32 F HA 0.098 4.624 4.527 -0.001 0.000 0.300 32 F C 2.286 178.089 175.800 0.005 0.000 1.168 32 F CA 0.664 58.696 58.000 0.053 0.000 1.433 32 F CB -0.303 38.738 39.000 0.068 0.000 1.115 32 F HN -0.032 nan 8.300 nan 0.000 0.582 33 R N 0.133 120.695 120.500 0.104 0.000 2.223 33 R HA 0.037 4.377 4.340 -0.001 0.000 0.198 33 R C 1.774 178.055 176.300 -0.032 0.000 0.984 33 R CA 0.662 56.793 56.100 0.052 0.000 1.018 33 R CB 0.192 30.527 30.300 0.058 0.000 0.945 33 R HN 0.168 nan 8.270 nan 0.000 0.479 34 K N -1.225 119.098 120.400 -0.128 0.000 2.214 34 K HA 0.131 4.451 4.320 -0.001 0.000 0.201 34 K C 0.332 176.799 176.600 -0.222 0.000 1.049 34 K CA 0.367 56.542 56.287 -0.186 0.000 0.978 34 K CB 0.651 32.997 32.500 -0.257 0.000 0.842 34 K HN -0.116 nan 8.250 nan 0.000 0.474 35 S N 0.162 115.661 115.700 -0.336 0.000 2.541 35 S HA 0.287 4.757 4.470 -0.001 0.000 0.280 35 S C -0.606 173.929 174.600 -0.109 0.000 1.112 35 S CA -0.728 57.307 58.200 -0.274 0.000 0.925 35 S CB 1.150 64.087 63.200 -0.439 0.000 1.067 35 S HN -0.047 nan 8.310 nan 0.000 0.479 36 K N 2.890 123.291 120.400 0.002 0.000 2.570 36 K HA 0.254 4.574 4.320 -0.001 0.000 0.210 36 K C -0.080 176.592 176.600 0.120 0.000 1.048 36 K CA 0.027 56.389 56.287 0.125 0.000 1.167 36 K CB -0.185 32.359 32.500 0.074 0.000 0.892 36 K HN 0.840 nan 8.250 nan 0.000 0.480 37 E N -0.307 119.949 120.200 0.093 0.000 2.423 37 E HA 0.386 4.736 4.350 -0.001 0.000 0.280 37 E C -0.954 175.672 176.600 0.044 0.000 1.030 37 E CA -1.132 55.295 56.400 0.046 0.000 0.812 37 E CB 1.122 30.821 29.700 -0.003 0.000 1.313 37 E HN 0.019 nan 8.360 nan 0.000 0.456 38 I N -2.116 118.427 120.570 -0.045 0.000 2.382 38 I HA 0.500 4.670 4.170 -0.001 0.000 0.286 38 I C -2.782 173.300 176.117 -0.058 0.000 1.002 38 I CA -2.496 58.761 61.300 -0.072 0.000 1.135 38 I CB 1.461 39.306 38.000 -0.258 0.000 1.288 38 I HN 0.201 nan 8.210 nan 0.000 0.448 39 P HA 0.330 nan 4.420 nan 0.000 0.282 39 P C -1.042 176.150 177.300 -0.180 0.000 1.274 39 P CA -0.222 62.772 63.100 -0.177 0.000 0.770 39 P CB 1.211 32.840 31.700 -0.118 0.000 0.867 40 L N 5.257 126.314 121.223 -0.277 0.000 2.333 40 L HA 0.459 4.799 4.340 -0.001 0.000 0.280 40 L C -1.418 175.250 176.870 -0.336 0.000 1.004 40 L CA -0.753 53.994 54.840 -0.156 0.000 0.820 40 L CB 0.807 42.859 42.059 -0.012 0.000 1.247 40 L HN 0.234 nan 8.230 nan 0.000 0.416 41 Y N 6.170 126.440 120.300 -0.051 0.000 2.717 41 Y HA 0.474 5.023 4.550 -0.001 0.000 0.329 41 Y C -0.263 175.565 175.900 -0.119 0.000 1.017 41 Y CA -0.531 57.518 58.100 -0.084 0.000 1.275 41 Y CB 0.630 39.061 38.460 -0.049 0.000 1.109 41 Y HN 0.426 nan 8.280 nan 0.000 0.511 42 I N 3.027 123.516 120.570 -0.134 0.000 2.325 42 I HA 0.071 4.240 4.170 -0.001 0.000 0.291 42 I C 1.242 177.272 176.117 -0.145 0.000 1.019 42 I CA 0.125 61.305 61.300 -0.199 0.000 1.302 42 I CB 0.531 38.238 38.000 -0.488 0.000 1.401 42 I HN 0.642 nan 8.210 nan 0.000 0.485 43 N N 3.749 122.405 118.700 -0.074 0.000 2.014 43 N HA -0.120 4.619 4.740 -0.001 0.000 0.194 43 N C 0.733 176.204 175.510 -0.066 0.000 1.083 43 N CA 1.377 54.400 53.050 -0.045 0.000 0.870 43 N CB 0.170 38.641 38.487 -0.026 0.000 1.061 43 N HN 0.584 nan 8.380 nan 0.000 0.427 44 T N -1.129 113.387 114.554 -0.064 0.000 2.936 44 T HA 0.358 4.708 4.350 -0.001 0.000 0.282 44 T C -0.943 173.722 174.700 -0.059 0.000 1.003 44 T CA -0.460 61.607 62.100 -0.054 0.000 1.005 44 T CB 1.068 69.913 68.868 -0.037 0.000 1.097 44 T HN 0.209 nan 8.240 nan 0.000 0.532 45 T N 3.435 117.966 114.554 -0.038 0.000 3.262 45 T HA 0.284 4.633 4.350 -0.001 0.000 0.374 45 T C 0.712 175.413 174.700 0.001 0.000 1.504 45 T CA -0.569 61.523 62.100 -0.013 0.000 1.158 45 T CB 0.960 69.823 68.868 -0.007 0.000 1.157 45 T HN 0.508 nan 8.240 nan 0.000 0.644 46 K N 2.513 122.917 120.400 0.007 0.000 1.986 46 K HA 0.151 4.471 4.320 -0.001 0.000 0.215 46 K C 0.625 177.238 176.600 0.022 0.000 1.033 46 K CA 0.798 57.097 56.287 0.020 0.000 0.962 46 K CB 0.178 32.701 32.500 0.038 0.000 0.755 46 K HN 0.644 nan 8.250 nan 0.000 0.444 47 S N -2.280 113.439 115.700 0.032 0.000 2.678 47 S HA 0.106 4.576 4.470 -0.001 0.000 0.290 47 S C 0.332 174.958 174.600 0.043 0.000 1.047 47 S CA -0.741 57.474 58.200 0.025 0.000 0.851 47 S CB -0.000 63.205 63.200 0.008 0.000 1.058 47 S HN 0.183 nan 8.310 nan 0.000 0.451 48 L N 1.864 123.111 121.223 0.040 0.000 2.043 48 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 48 L C 2.544 179.467 176.870 0.088 0.000 1.075 48 L CA 2.214 57.095 54.840 0.068 0.000 0.752 48 L CB -0.625 41.447 42.059 0.023 0.000 0.891 48 L HN 0.909 nan 8.230 nan 0.000 0.432 49 S N -0.381 115.338 115.700 0.031 0.000 2.356 49 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 49 S C 1.447 176.021 174.600 -0.043 0.000 1.032 49 S CA 1.509 59.708 58.200 -0.002 0.000 1.005 49 S CB -0.296 62.891 63.200 -0.021 0.000 0.867 49 S HN 0.494 nan 8.310 nan 0.000 0.449 50 D N 1.446 121.808 120.400 -0.063 0.000 2.117 50 D HA -0.025 4.615 4.640 -0.001 0.000 0.197 50 D C 1.887 178.078 176.300 -0.182 0.000 0.987 50 D CA 0.758 54.650 54.000 -0.179 0.000 0.829 50 D CB -0.393 40.328 40.800 -0.131 0.000 0.961 50 D HN 0.291 nan 8.370 nan 0.000 0.460 51 L N 0.204 121.456 121.223 0.048 0.000 2.093 51 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 51 L C 2.589 179.532 176.870 0.123 0.000 1.085 51 L CA 0.775 55.738 54.840 0.205 0.000 0.755 51 L CB -0.239 41.986 42.059 0.278 0.000 0.904 51 L HN -0.035 nan 8.230 nan 0.000 0.435 52 R N 0.280 120.829 120.500 0.082 0.000 2.096 52 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 52 R C 2.188 178.431 176.300 -0.095 0.000 1.127 52 R CA 1.488 57.533 56.100 -0.091 0.000 0.968 52 R CB -0.391 29.930 30.300 0.034 0.000 0.861 52 R HN 0.398 nan 8.270 nan 0.000 0.440 53 G N -0.717 108.036 108.800 -0.079 0.000 2.421 53 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 53 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 53 G C 0.891 175.806 174.900 0.024 0.000 1.143 53 G CA 0.334 45.391 45.100 -0.072 0.000 0.784 53 G HN 0.280 nan 8.290 nan 0.000 0.541 54 Y N 0.916 121.257 120.300 0.068 0.000 2.200 54 Y HA -0.099 4.451 4.550 -0.001 0.000 0.290 54 Y C 3.088 179.045 175.900 0.096 0.000 1.137 54 Y CA 0.998 59.176 58.100 0.130 0.000 1.163 54 Y CB -0.726 37.895 38.460 0.268 0.000 0.988 54 Y HN 0.146 nan 8.280 nan 0.000 0.518 55 V N -2.704 117.317 119.914 0.179 0.000 2.488 55 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 55 V C 1.998 178.131 176.094 0.064 0.000 1.046 55 V CA 1.355 63.695 62.300 0.066 0.000 1.053 55 V CB -1.405 30.342 31.823 -0.127 0.000 0.679 55 V HN 0.325 nan 8.190 nan 0.000 0.458 56 Y N 1.180 121.441 120.300 -0.065 0.000 2.128 56 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 56 Y C 2.845 178.765 175.900 0.033 0.000 1.154 56 Y CA 2.533 60.615 58.100 -0.030 0.000 1.149 56 Y CB -0.136 38.298 38.460 -0.043 0.000 0.976 56 Y HN 0.203 nan 8.280 nan 0.000 0.505 57 Q N -0.418 119.494 119.800 0.186 0.000 2.049 57 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 57 Q C 2.579 178.624 176.000 0.074 0.000 0.971 57 Q CA 1.296 57.171 55.803 0.119 0.000 0.833 57 Q CB -1.037 27.797 28.738 0.161 0.000 0.896 57 Q HN 0.640 nan 8.270 nan 0.000 0.434 58 G N 1.179 110.046 108.800 0.111 0.000 2.505 58 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 58 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 58 G C 1.434 176.391 174.900 0.096 0.000 1.145 58 G CA 0.825 45.984 45.100 0.099 0.000 0.761 58 G HN 0.220 nan 8.290 nan 0.000 0.571 59 L N 0.490 121.769 121.223 0.093 0.000 2.017 59 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 59 L C 2.702 179.594 176.870 0.036 0.000 1.073 59 L CA 1.953 56.856 54.840 0.104 0.000 0.745 59 L CB -0.673 41.441 42.059 0.092 0.000 0.894 59 L HN 0.237 nan 8.230 nan 0.000 0.432 60 K N -0.796 119.575 120.400 -0.049 0.000 2.148 60 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 60 K C 1.181 177.780 176.600 -0.002 0.000 1.050 60 K CA 0.990 57.237 56.287 -0.066 0.000 0.942 60 K CB 0.127 32.540 32.500 -0.145 0.000 0.724 60 K HN 0.511 nan 8.250 nan 0.000 0.446 61 S N -1.864 113.847 115.700 0.019 0.000 2.677 61 S HA 0.381 4.851 4.470 -0.001 0.000 0.290 61 S C 1.531 176.149 174.600 0.029 0.000 1.124 61 S CA -0.490 57.726 58.200 0.027 0.000 1.017 61 S CB 0.547 63.767 63.200 0.034 0.000 1.215 61 S HN 0.213 nan 8.310 nan 0.000 0.524 62 G N 1.541 110.354 108.800 0.021 0.000 2.764 62 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 62 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 62 G C 0.452 175.364 174.900 0.020 0.000 1.259 62 G CA 1.464 46.572 45.100 0.012 0.000 0.793 62 G HN 1.161 nan 8.290 nan 0.000 0.633 63 N N -1.994 116.723 118.700 0.029 0.000 2.494 63 N HA 0.453 5.192 4.740 -0.001 0.000 0.270 63 N C -1.775 173.768 175.510 0.055 0.000 1.285 63 N CA -0.681 52.400 53.050 0.051 0.000 0.812 63 N CB 2.217 40.724 38.487 0.033 0.000 1.557 63 N HN 0.325 nan 8.380 nan 0.000 0.487 64 V N -0.298 119.680 119.914 0.108 0.000 2.815 64 V HA 0.562 4.682 4.120 -0.001 0.000 0.314 64 V C -0.014 176.086 176.094 0.011 0.000 1.064 64 V CA -0.588 61.745 62.300 0.056 0.000 0.952 64 V CB 1.765 33.671 31.823 0.138 0.000 1.020 64 V HN 0.920 nan 8.190 nan 0.000 0.439 65 S N 3.749 119.340 115.700 -0.181 0.000 2.549 65 S HA 0.134 4.604 4.470 -0.001 0.000 0.279 65 S C 0.965 175.505 174.600 -0.099 0.000 1.321 65 S CA 0.100 58.187 58.200 -0.188 0.000 1.054 65 S CB 0.692 63.630 63.200 -0.436 0.000 0.899 65 S HN 0.766 nan 8.310 nan 0.000 0.497 66 I N 6.249 126.756 120.570 -0.104 0.000 2.286 66 I HA -0.102 4.067 4.170 -0.001 0.000 0.248 66 I C 1.727 177.773 176.117 -0.119 0.000 1.115 66 I CA 1.465 62.620 61.300 -0.242 0.000 1.392 66 I CB -0.267 37.598 38.000 -0.225 0.000 1.065 66 I HN 0.851 nan 8.210 nan 0.000 0.418 67 I N 0.095 120.658 120.570 -0.013 0.000 2.118 67 I HA -0.400 3.769 4.170 -0.001 0.000 0.241 67 I C 2.456 178.638 176.117 0.108 0.000 1.070 67 I CA 1.911 63.244 61.300 0.055 0.000 1.327 67 I CB -0.940 37.115 38.000 0.092 0.000 1.034 67 I HN 0.347 nan 8.210 nan 0.000 0.405 68 H N -0.121 118.911 119.070 -0.063 0.000 2.387 68 H HA -0.140 4.415 4.556 -0.001 0.000 0.299 68 H C 2.442 177.796 175.328 0.042 0.000 1.099 68 H CA 1.536 57.574 56.048 -0.017 0.000 1.315 68 H CB 0.019 29.741 29.762 -0.066 0.000 1.380 68 H HN 0.196 nan 8.280 nan 0.000 0.513 69 V N 1.703 121.667 119.914 0.082 0.000 2.261 69 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 69 V C 2.024 178.187 176.094 0.115 0.000 1.047 69 V CA 1.846 64.158 62.300 0.020 0.000 1.015 69 V CB -0.393 31.215 31.823 -0.359 0.000 0.642 69 V HN 0.490 nan 8.190 nan 0.000 0.446 70 N N 0.442 119.178 118.700 0.060 0.000 2.104 70 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 70 N C 2.079 177.647 175.510 0.097 0.000 1.024 70 N CA 1.818 54.927 53.050 0.099 0.000 0.853 70 N CB -0.572 37.957 38.487 0.070 0.000 1.008 70 N HN 0.434 nan 8.380 nan 0.000 0.424 71 S N 0.368 116.115 115.700 0.078 0.000 2.359 71 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 71 S C 1.845 176.528 174.600 0.138 0.000 1.035 71 S CA 0.955 59.194 58.200 0.066 0.000 1.018 71 S CB -0.543 62.670 63.200 0.022 0.000 0.876 71 S HN 0.492 nan 8.310 nan 0.000 0.448 72 Y N 1.612 121.951 120.300 0.065 0.000 2.200 72 Y HA -0.062 4.488 4.550 -0.001 0.000 0.290 72 Y C 1.999 177.953 175.900 0.091 0.000 1.137 72 Y CA 0.945 59.090 58.100 0.074 0.000 1.163 72 Y CB -0.397 38.110 38.460 0.078 0.000 0.988 72 Y HN 0.101 nan 8.280 nan 0.000 0.518 73 L N -0.426 120.848 121.223 0.085 0.000 2.093 73 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 73 L C 2.191 179.100 176.870 0.065 0.000 1.085 73 L CA 1.709 56.584 54.840 0.058 0.000 0.755 73 L CB -1.514 40.666 42.059 0.202 0.000 0.904 73 L HN 0.469 nan 8.230 nan 0.000 0.435 74 Y N -0.110 120.131 120.300 -0.099 0.000 2.114 74 Y HA -0.129 4.421 4.550 -0.001 0.000 0.284 74 Y C 2.319 178.079 175.900 -0.234 0.000 1.143 74 Y CA 1.880 59.788 58.100 -0.320 0.000 1.135 74 Y CB -0.716 37.466 38.460 -0.464 0.000 0.980 74 Y HN 0.149 nan 8.280 nan 0.000 0.499 75 G N -0.272 108.419 108.800 -0.181 0.000 2.422 75 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 75 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 75 G C 1.721 176.437 174.900 -0.305 0.000 1.146 75 G CA 0.897 45.851 45.100 -0.244 0.000 0.769 75 G HN 0.611 nan 8.290 nan 0.000 0.547 76 A N -0.040 122.538 122.820 -0.404 0.000 2.016 76 A HA 0.348 4.668 4.320 -0.001 0.000 0.217 76 A C 2.052 179.547 177.584 -0.147 0.000 1.162 76 A CA 0.655 52.481 52.037 -0.351 0.000 0.662 76 A CB -0.092 18.550 19.000 -0.595 0.000 0.812 76 A HN 0.347 nan 8.150 nan 0.000 0.450 77 L N -1.317 119.853 121.223 -0.088 0.000 2.728 77 L HA 0.199 4.538 4.340 -0.001 0.000 0.238 77 L C 1.891 178.727 176.870 -0.056 0.000 1.143 77 L CA 0.109 54.926 54.840 -0.039 0.000 0.937 77 L CB 0.073 42.154 42.059 0.038 0.000 1.225 77 L HN 0.327 nan 8.230 nan 0.000 0.507 78 K N 0.745 121.047 120.400 -0.163 0.000 2.057 78 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 78 K C 1.080 177.573 176.600 -0.179 0.000 1.050 78 K CA 1.595 57.724 56.287 -0.265 0.000 0.935 78 K CB 0.256 32.471 32.500 -0.475 0.000 0.715 78 K HN 0.221 nan 8.250 nan 0.000 0.439 79 D N 0.324 120.628 120.400 -0.159 0.000 2.354 79 D HA 0.056 4.696 4.640 -0.001 0.000 0.209 79 D C 0.277 176.501 176.300 -0.127 0.000 1.015 79 D CA 0.267 54.195 54.000 -0.120 0.000 0.867 79 D CB 0.182 40.930 40.800 -0.086 0.000 0.933 79 D HN 0.225 nan 8.370 nan 0.000 0.520 80 I N 2.653 123.108 120.570 -0.191 0.000 2.598 80 I HA 0.060 4.229 4.170 -0.001 0.000 0.284 80 I C 0.679 176.610 176.117 -0.310 0.000 1.140 80 I CA 0.286 61.448 61.300 -0.229 0.000 1.420 80 I CB 0.277 38.065 38.000 -0.352 0.000 1.387 80 I HN -0.173 nan 8.210 nan 0.000 0.553 81 R N 4.412 124.843 120.500 -0.116 0.000 2.710 81 R HA 0.851 5.191 4.340 -0.001 0.000 0.270 81 R C -0.867 175.408 176.300 -0.043 0.000 1.021 81 R CA -1.138 54.927 56.100 -0.058 0.000 0.889 81 R CB 1.628 31.892 30.300 -0.059 0.000 1.243 81 R HN 0.616 nan 8.270 nan 0.000 0.464 82 G N 0.684 109.289 108.800 -0.325 0.000 2.680 82 G HA2 0.569 4.528 3.960 -0.001 0.000 0.290 82 G HA3 0.569 4.528 3.960 -0.001 0.000 0.290 82 G C -1.547 173.064 174.900 -0.481 0.000 1.355 82 G CA -1.215 43.444 45.100 -0.735 0.000 0.903 82 G HN 0.609 nan 8.290 nan 0.000 0.474 83 K N -0.195 120.098 120.400 -0.178 0.000 2.323 83 K HA 0.649 4.968 4.320 -0.001 0.000 0.259 83 K C -0.752 176.028 176.600 0.300 0.000 0.947 83 K CA -0.842 55.499 56.287 0.090 0.000 0.819 83 K CB 1.763 34.288 32.500 0.042 0.000 1.109 83 K HN 0.325 nan 8.250 nan 0.000 0.429 84 L N 0.283 121.677 121.223 0.285 0.000 2.357 84 L HA 0.441 4.781 4.340 -0.001 0.000 0.273 84 L C -0.119 176.784 176.870 0.054 0.000 1.080 84 L CA -0.116 54.816 54.840 0.152 0.000 0.803 84 L CB 0.721 42.821 42.059 0.068 0.000 1.174 84 L HN 0.621 nan 8.230 nan 0.000 0.443 85 D N 0.215 120.607 120.400 -0.014 0.000 2.137 85 D HA -0.024 4.615 4.640 -0.001 0.000 0.202 85 D C 0.290 176.579 176.300 -0.020 0.000 0.970 85 D CA 1.416 55.405 54.000 -0.019 0.000 0.837 85 D CB 0.102 40.876 40.800 -0.044 0.000 0.981 85 D HN 0.727 nan 8.370 nan 0.000 0.475 86 K N 0.491 120.865 120.400 -0.043 0.000 2.352 86 K HA 0.436 4.756 4.320 -0.001 0.000 0.240 86 K C -1.256 175.349 176.600 0.008 0.000 1.017 86 K CA -0.904 55.368 56.287 -0.024 0.000 0.851 86 K CB 1.320 33.793 32.500 -0.045 0.000 1.261 86 K HN -0.289 nan 8.250 nan 0.000 0.451 87 D N 0.531 120.952 120.400 0.034 0.000 2.424 87 D HA 0.005 4.645 4.640 -0.001 0.000 0.244 87 D C -1.279 175.109 176.300 0.147 0.000 1.134 87 D CA 0.366 54.414 54.000 0.079 0.000 0.881 87 D CB 0.324 41.156 40.800 0.054 0.000 1.191 87 D HN 0.352 nan 8.370 nan 0.000 0.445 88 W N 3.295 124.561 121.300 -0.057 0.000 2.338 88 W HA 0.479 5.139 4.660 -0.001 0.000 0.315 88 W C -0.901 175.582 176.519 -0.060 0.000 1.005 88 W CA -1.205 56.093 57.345 -0.080 0.000 1.380 88 W CB 0.859 30.253 29.460 -0.110 0.000 1.235 88 W HN 0.202 nan 8.180 nan 0.000 0.409 89 S N 3.946 119.714 115.700 0.114 0.000 2.600 89 S HA 0.832 5.302 4.470 -0.001 0.000 0.300 89 S C -1.176 173.379 174.600 -0.074 0.000 1.087 89 S CA -0.438 57.732 58.200 -0.050 0.000 0.965 89 S CB 1.743 64.933 63.200 -0.017 0.000 1.089 89 S HN 0.388 nan 8.310 nan 0.000 0.496 90 S N 1.964 117.598 115.700 -0.110 0.000 2.590 90 S HA 0.498 4.967 4.470 -0.001 0.000 0.286 90 S C -1.232 173.326 174.600 -0.071 0.000 1.147 90 S CA -0.541 57.616 58.200 -0.072 0.000 0.963 90 S CB -0.222 62.997 63.200 0.032 0.000 1.124 90 S HN 0.954 nan 8.310 nan 0.000 0.458 91 F N 2.805 122.640 119.950 -0.191 0.000 3.004 91 F HA -0.193 4.334 4.527 -0.001 0.000 0.264 91 F C 1.591 177.216 175.800 -0.291 0.000 0.979 91 F CA 1.588 59.415 58.000 -0.289 0.000 0.896 91 F CB -1.440 37.196 39.000 -0.606 0.000 0.813 91 F HN 1.340 nan 8.300 nan 0.000 0.804 92 G N -0.865 107.897 108.800 -0.063 0.000 2.184 92 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.264 92 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.264 92 G C 0.022 174.890 174.900 -0.054 0.000 0.975 92 G CA 0.137 45.216 45.100 -0.034 0.000 0.642 92 G HN 0.440 nan 8.290 nan 0.000 0.536 93 I N 1.332 121.835 120.570 -0.111 0.000 2.336 93 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 93 I C -0.390 175.677 176.117 -0.082 0.000 0.991 93 I CA -1.304 59.943 61.300 -0.089 0.000 1.227 93 I CB 1.470 39.395 38.000 -0.124 0.000 1.366 93 I HN -0.001 nan 8.210 nan 0.000 0.466 94 N N 7.295 125.959 118.700 -0.059 0.000 2.462 94 N HA 0.328 5.067 4.740 -0.001 0.000 0.242 94 N C 1.001 176.466 175.510 -0.075 0.000 1.010 94 N CA -0.186 52.830 53.050 -0.058 0.000 0.939 94 N CB 1.158 39.632 38.487 -0.022 0.000 1.127 94 N HN 0.511 nan 8.380 nan 0.000 0.509 95 I N -0.091 120.387 120.570 -0.153 0.000 2.353 95 I HA 0.081 4.251 4.170 -0.001 0.000 0.248 95 I C 1.183 177.278 176.117 -0.037 0.000 1.119 95 I CA 0.454 61.643 61.300 -0.186 0.000 1.417 95 I CB 0.016 37.692 38.000 -0.541 0.000 1.078 95 I HN 0.429 nan 8.210 nan 0.000 0.421 96 G N 0.851 109.667 108.800 0.027 0.000 2.503 96 G HA2 0.262 4.221 3.960 -0.001 0.000 0.305 96 G HA3 0.262 4.221 3.960 -0.001 0.000 0.305 96 G C -1.170 173.788 174.900 0.097 0.000 1.575 96 G CA -0.800 44.350 45.100 0.084 0.000 0.890 96 G HN -0.146 nan 8.290 nan 0.000 0.612 97 K N 0.535 120.976 120.400 0.069 0.000 2.168 97 K HA 0.587 4.906 4.320 -0.001 0.000 0.258 97 K C 0.898 177.538 176.600 0.067 0.000 1.010 97 K CA 0.009 56.332 56.287 0.059 0.000 0.929 97 K CB 1.230 33.753 32.500 0.039 0.000 0.998 97 K HN 0.785 nan 8.250 nan 0.000 0.479 98 A N 0.982 123.833 122.820 0.052 0.000 2.561 98 A HA 0.298 4.617 4.320 -0.001 0.000 0.251 98 A C 1.122 178.732 177.584 0.043 0.000 1.062 98 A CA 1.036 53.099 52.037 0.043 0.000 0.761 98 A CB -1.009 18.006 19.000 0.025 0.000 0.986 98 A HN 0.917 nan 8.150 nan 0.000 0.510 99 G N 2.417 111.248 108.800 0.052 0.000 2.195 99 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.224 99 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.224 99 G C -0.077 174.857 174.900 0.057 0.000 0.990 99 G CA 0.177 45.305 45.100 0.048 0.000 0.639 99 G HN 0.780 nan 8.290 nan 0.000 0.514 100 D N 1.281 121.726 120.400 0.074 0.000 2.357 100 D HA 0.515 5.155 4.640 -0.001 0.000 0.242 100 D C 0.625 176.980 176.300 0.090 0.000 1.153 100 D CA 0.768 54.814 54.000 0.078 0.000 0.918 100 D CB 0.820 41.674 40.800 0.090 0.000 1.181 100 D HN 0.137 nan 8.370 nan 0.000 0.435 101 T N 1.030 115.625 114.554 0.067 0.000 2.767 101 T HA 0.626 4.975 4.350 -0.001 0.000 0.284 101 T C 0.295 175.040 174.700 0.076 0.000 0.973 101 T CA -0.681 61.451 62.100 0.054 0.000 0.996 101 T CB 0.317 69.196 68.868 0.018 0.000 0.927 101 T HN 0.299 nan 8.240 nan 0.000 0.456 102 I N -0.558 120.079 120.570 0.110 0.000 2.647 102 I HA 0.894 5.063 4.170 -0.001 0.000 0.295 102 I C 0.273 176.495 176.117 0.175 0.000 1.078 102 I CA -1.215 60.184 61.300 0.166 0.000 1.048 102 I CB 1.957 40.125 38.000 0.280 0.000 1.239 102 I HN 0.660 nan 8.210 nan 0.000 0.421 103 G N 3.409 112.244 108.800 0.059 0.000 2.535 103 G HA2 0.496 4.456 3.960 -0.001 0.000 0.303 103 G HA3 0.496 4.456 3.960 -0.001 0.000 0.303 103 G C 0.502 175.188 174.900 -0.358 0.000 1.237 103 G CA -0.858 44.138 45.100 -0.173 0.000 0.986 103 G HN 0.766 nan 8.290 nan 0.000 0.494 104 I N -1.054 118.973 120.570 -0.905 0.000 2.252 104 I HA -0.059 4.111 4.170 -0.001 0.000 0.245 104 I C 1.129 176.872 176.117 -0.622 0.000 1.102 104 I CA 1.000 61.664 61.300 -1.059 0.000 1.385 104 I CB -0.115 37.039 38.000 -1.409 0.000 1.064 104 I HN 0.233 nan 8.210 nan 0.000 0.414 105 F N 0.649 120.497 119.950 -0.171 0.000 2.777 105 F HA 0.101 4.628 4.527 -0.001 0.000 0.291 105 F C 0.549 176.335 175.800 -0.023 0.000 1.187 105 F CA -0.288 57.685 58.000 -0.046 0.000 1.406 105 F CB -0.880 38.137 39.000 0.027 0.000 0.982 105 F HN -0.083 nan 8.300 nan 0.000 0.509 106 D N 0.969 121.406 120.400 0.061 0.000 2.826 106 D HA 0.109 4.749 4.640 -0.001 0.000 0.247 106 D C 0.064 176.376 176.300 0.020 0.000 1.238 106 D CA 0.771 54.798 54.000 0.045 0.000 0.894 106 D CB -0.210 40.612 40.800 0.037 0.000 1.100 106 D HN 0.189 nan 8.370 nan 0.000 0.453 107 L N -0.331 120.926 121.223 0.057 0.000 2.804 107 L HA 0.126 4.466 4.340 -0.001 0.000 0.294 107 L C -0.624 176.262 176.870 0.025 0.000 1.355 107 L CA -0.695 54.159 54.840 0.024 0.000 0.749 107 L CB 0.888 42.946 42.059 -0.002 0.000 1.103 107 L HN -0.051 nan 8.230 nan 0.000 0.542 108 V N -1.176 118.747 119.914 0.015 0.000 4.364 108 V HA -0.222 3.897 4.120 -0.001 0.000 0.463 108 V C 0.322 176.374 176.094 -0.071 0.000 0.683 108 V CA 0.809 63.093 62.300 -0.027 0.000 1.829 108 V CB -1.387 30.406 31.823 -0.049 0.000 2.191 108 V HN 0.671 nan 8.190 nan 0.000 0.495 109 S N 6.182 121.834 115.700 -0.081 0.000 2.525 109 S HA 0.850 5.320 4.470 -0.001 0.000 0.278 109 S C -0.244 174.217 174.600 -0.232 0.000 1.234 109 S CA -0.730 57.364 58.200 -0.178 0.000 1.058 109 S CB 1.017 64.103 63.200 -0.190 0.000 0.983 109 S HN 0.801 nan 8.310 nan 0.000 0.495 110 L N 3.129 124.149 121.223 -0.339 0.000 2.256 110 L HA 0.704 5.044 4.340 -0.001 0.000 0.261 110 L C -0.531 176.209 176.870 -0.217 0.000 1.022 110 L CA -1.342 53.314 54.840 -0.307 0.000 0.828 110 L CB 1.453 43.223 42.059 -0.481 0.000 1.374 110 L HN 0.441 nan 8.230 nan 0.000 0.436 111 K N 1.065 121.420 120.400 -0.074 0.000 2.323 111 K HA 0.620 4.939 4.320 -0.001 0.000 0.259 111 K C -0.682 175.983 176.600 0.109 0.000 0.947 111 K CA -0.499 55.777 56.287 -0.018 0.000 0.819 111 K CB 1.994 34.465 32.500 -0.048 0.000 1.109 111 K HN 0.659 nan 8.250 nan 0.000 0.429 112 A N 2.847 125.729 122.820 0.104 0.000 2.462 112 A HA 0.184 4.504 4.320 -0.001 0.000 0.243 112 A C 0.821 178.416 177.584 0.018 0.000 1.076 112 A CA -0.226 51.858 52.037 0.078 0.000 0.773 112 A CB 0.042 19.062 19.000 0.033 0.000 1.010 112 A HN 0.648 nan 8.150 nan 0.000 0.493 113 L N 1.231 122.449 121.223 -0.009 0.000 2.599 113 L HA 0.082 4.421 4.340 -0.001 0.000 0.230 113 L C 0.008 176.866 176.870 -0.019 0.000 1.141 113 L CA 0.574 55.405 54.840 -0.014 0.000 0.877 113 L CB -0.606 41.439 42.059 -0.023 0.000 1.009 113 L HN 0.567 nan 8.230 nan 0.000 0.447 114 D N -0.318 120.069 120.400 -0.022 0.000 2.344 114 D HA 0.393 5.032 4.640 -0.001 0.000 0.244 114 D C 0.645 176.938 176.300 -0.012 0.000 1.134 114 D CA 0.087 54.075 54.000 -0.020 0.000 0.930 114 D CB 0.827 41.614 40.800 -0.022 0.000 1.175 114 D HN 0.051 nan 8.370 nan 0.000 0.437 115 G N -0.351 108.444 108.800 -0.009 0.000 2.320 115 G HA2 0.420 4.380 3.960 -0.001 0.000 0.300 115 G HA3 0.420 4.380 3.960 -0.001 0.000 0.300 115 G C -0.144 174.757 174.900 0.001 0.000 1.126 115 G CA -0.680 44.418 45.100 -0.003 0.000 0.896 115 G HN 0.336 nan 8.290 nan 0.000 0.436 116 V N 3.662 123.578 119.914 0.004 0.000 2.382 116 V HA 0.027 4.147 4.120 -0.001 0.000 0.250 116 V C 1.237 177.345 176.094 0.023 0.000 1.069 116 V CA -0.208 62.101 62.300 0.015 0.000 1.130 116 V CB 0.314 32.136 31.823 -0.001 0.000 1.165 116 V HN 0.638 nan 8.190 nan 0.000 0.483 117 L N 6.518 127.751 121.223 0.017 0.000 2.357 117 L HA 0.325 4.665 4.340 -0.001 0.000 0.211 117 L C -0.411 176.456 176.870 -0.005 0.000 1.075 117 L CA 1.100 55.945 54.840 0.008 0.000 0.830 117 L CB -0.585 41.473 42.059 -0.000 0.000 0.996 117 L HN 0.470 nan 8.230 nan 0.000 0.467 118 P HA -0.013 nan 4.420 nan 0.000 0.239 118 P C -0.786 176.417 177.300 -0.162 0.000 1.184 118 P CA 0.320 63.362 63.100 -0.097 0.000 0.760 118 P CB -0.419 31.191 31.700 -0.150 0.000 0.884 119 D N 0.788 121.146 120.400 -0.070 0.000 2.359 119 D HA 0.352 4.992 4.640 -0.001 0.000 0.273 119 D C 0.963 177.255 176.300 -0.013 0.000 1.362 119 D CA 0.720 54.657 54.000 -0.104 0.000 1.010 119 D CB -0.272 40.528 40.800 0.000 0.000 1.090 119 D HN 0.099 nan 8.370 nan 0.000 0.521 120 G N -0.124 108.652 108.800 -0.041 0.000 2.718 120 G HA2 0.535 4.495 3.960 -0.001 0.000 0.295 120 G HA3 0.535 4.495 3.960 -0.001 0.000 0.295 120 G C -0.890 174.109 174.900 0.166 0.000 1.421 120 G CA -0.889 44.269 45.100 0.097 0.000 0.902 120 G HN 0.376 nan 8.290 nan 0.000 0.501 121 V N -0.577 119.452 119.914 0.193 0.000 3.418 121 V HA 0.031 4.150 4.120 -0.001 0.000 0.479 121 V C 0.150 176.396 176.094 0.254 0.000 0.682 121 V CA 0.989 63.393 62.300 0.174 0.000 2.011 121 V CB -0.986 30.905 31.823 0.113 0.000 2.457 121 V HN 1.680 nan 8.190 nan 0.000 0.501 122 S N 2.960 118.756 115.700 0.160 0.000 2.536 122 S HA 0.659 5.129 4.470 -0.001 0.000 0.271 122 S C -1.393 173.233 174.600 0.044 0.000 1.134 122 S CA -0.421 57.826 58.200 0.078 0.000 0.897 122 S CB 2.159 65.304 63.200 -0.092 0.000 1.094 122 S HN 1.014 nan 8.310 nan 0.000 0.473 123 D N 3.118 123.542 120.400 0.039 0.000 2.441 123 D HA 0.602 5.241 4.640 -0.001 0.000 0.231 123 D C 0.735 177.005 176.300 -0.050 0.000 1.073 123 D CA -0.373 53.643 54.000 0.026 0.000 0.850 123 D CB 1.461 42.324 40.800 0.105 0.000 1.062 123 D HN 0.568 nan 8.370 nan 0.000 0.524 124 A N 2.618 125.406 122.820 -0.054 0.000 2.168 124 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 124 A C 1.924 179.465 177.584 -0.072 0.000 1.152 124 A CA 1.235 53.230 52.037 -0.071 0.000 0.716 124 A CB -0.252 18.715 19.000 -0.055 0.000 0.794 124 A HN 0.538 nan 8.150 nan 0.000 0.465 125 S N -0.364 115.290 115.700 -0.077 0.000 2.461 125 S HA 0.048 4.518 4.470 -0.001 0.000 0.228 125 S C 0.916 175.446 174.600 -0.116 0.000 1.005 125 S CA -0.243 57.908 58.200 -0.081 0.000 0.942 125 S CB -0.153 63.007 63.200 -0.068 0.000 0.776 125 S HN 0.399 nan 8.310 nan 0.000 0.514 126 R N 2.047 122.441 120.500 -0.175 0.000 2.537 126 R HA 0.458 4.798 4.340 -0.001 0.000 0.280 126 R C 0.527 176.756 176.300 -0.119 0.000 1.058 126 R CA 0.452 56.419 56.100 -0.221 0.000 1.057 126 R CB 0.141 30.229 30.300 -0.353 0.000 0.973 126 R HN 0.444 nan 8.270 nan 0.000 0.438 127 T N -0.764 113.741 114.554 -0.082 0.000 3.236 127 T HA 0.045 4.395 4.350 -0.001 0.000 0.146 127 T C 1.539 176.235 174.700 -0.006 0.000 0.898 127 T CA -0.078 62.001 62.100 -0.035 0.000 0.882 127 T CB -0.119 68.734 68.868 -0.025 0.000 1.609 127 T HN 0.346 nan 8.240 nan 0.000 0.316 128 S N 1.855 117.565 115.700 0.017 0.000 2.387 128 S HA 0.262 4.732 4.470 -0.001 0.000 0.226 128 S C 1.468 176.119 174.600 0.084 0.000 1.026 128 S CA 0.639 58.867 58.200 0.047 0.000 0.972 128 S CB -0.462 62.770 63.200 0.053 0.000 0.814 128 S HN 0.699 nan 8.310 nan 0.000 0.477 129 A N 1.887 124.789 122.820 0.136 0.000 2.897 129 A HA 0.275 4.595 4.320 -0.001 0.000 0.287 129 A C 0.496 178.049 177.584 -0.052 0.000 1.748 129 A CA 0.044 52.259 52.037 0.297 0.000 1.397 129 A CB -0.499 18.852 19.000 0.584 0.000 1.049 129 A HN 0.404 nan 8.150 nan 0.000 0.592 130 D N 0.393 120.714 120.400 -0.131 0.000 3.268 130 D HA 0.015 4.655 4.640 -0.001 0.000 0.173 130 D C 1.214 177.429 176.300 -0.142 0.000 1.219 130 D CA 0.390 54.306 54.000 -0.139 0.000 1.514 130 D CB -0.126 40.676 40.800 0.003 0.000 1.174 130 D HN 0.214 nan 8.370 nan 0.000 0.170 131 D N -0.318 120.085 120.400 0.004 0.000 2.221 131 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 131 D C 1.534 177.953 176.300 0.198 0.000 0.982 131 D CA 1.300 55.355 54.000 0.092 0.000 0.857 131 D CB 0.115 40.965 40.800 0.083 0.000 0.934 131 D HN 0.026 nan 8.370 nan 0.000 0.475 132 K N -0.353 120.134 120.400 0.145 0.000 2.034 132 K HA -0.136 4.183 4.320 -0.001 0.000 0.214 132 K C 1.739 178.525 176.600 0.310 0.000 1.051 132 K CA 2.047 58.495 56.287 0.269 0.000 0.931 132 K CB -0.381 32.312 32.500 0.322 0.000 0.715 132 K HN 0.560 nan 8.250 nan 0.000 0.446 133 W N -2.926 118.435 121.300 0.102 0.000 3.336 133 W HA 0.247 4.907 4.660 -0.001 0.000 0.221 133 W C 1.163 177.703 176.519 0.035 0.000 1.086 133 W CA -0.397 56.959 57.345 0.018 0.000 1.457 133 W CB -0.726 28.757 29.460 0.037 0.000 0.756 133 W HN -0.077 nan 8.180 nan 0.000 0.783 134 L N 3.411 124.266 121.223 -0.613 0.000 2.042 134 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 134 L C -0.603 176.304 176.870 0.063 0.000 1.076 134 L CA 2.355 56.933 54.840 -0.437 0.000 0.749 134 L CB -1.882 39.769 42.059 -0.680 0.000 0.893 134 L HN -0.276 nan 8.230 nan 0.000 0.432 135 P HA -0.173 nan 4.420 nan 0.000 0.217 135 P C 2.173 179.467 177.300 -0.010 0.000 1.150 135 P CA 1.274 64.464 63.100 0.149 0.000 0.832 135 P CB -0.055 31.787 31.700 0.236 0.000 0.787 136 L N -2.098 118.924 121.223 -0.334 0.000 2.012 136 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 136 L C 2.493 179.395 176.870 0.054 0.000 1.073 136 L CA 1.697 56.352 54.840 -0.308 0.000 0.748 136 L CB -0.776 41.029 42.059 -0.423 0.000 0.891 136 L HN -0.102 nan 8.230 nan 0.000 0.431 137 Y N -0.029 120.315 120.300 0.073 0.000 2.128 137 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 137 Y C 2.290 178.301 175.900 0.186 0.000 1.154 137 Y CA 2.035 60.227 58.100 0.153 0.000 1.149 137 Y CB -0.140 38.472 38.460 0.253 0.000 0.976 137 Y HN 0.121 nan 8.280 nan 0.000 0.505 138 L N -1.303 120.160 121.223 0.399 0.000 2.093 138 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 138 L C 2.114 179.275 176.870 0.485 0.000 1.085 138 L CA 0.586 55.716 54.840 0.483 0.000 0.755 138 L CB -0.559 41.753 42.059 0.422 0.000 0.904 138 L HN 0.244 nan 8.230 nan 0.000 0.435 139 L N -0.099 121.305 121.223 0.302 0.000 2.072 139 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 139 L C 2.637 179.657 176.870 0.250 0.000 1.079 139 L CA 1.882 56.870 54.840 0.246 0.000 0.752 139 L CB -1.734 40.416 42.059 0.151 0.000 0.906 139 L HN 0.170 nan 8.230 nan 0.000 0.436 140 G N -0.778 108.102 108.800 0.134 0.000 2.440 140 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 140 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 140 G C 1.483 176.377 174.900 -0.010 0.000 1.154 140 G CA 0.430 45.557 45.100 0.044 0.000 0.767 140 G HN 0.272 nan 8.290 nan 0.000 0.552 141 L N -0.293 120.876 121.223 -0.090 0.000 2.450 141 L HA 0.024 4.364 4.340 -0.001 0.000 0.224 141 L C 2.205 179.084 176.870 0.015 0.000 1.149 141 L CA 0.485 55.098 54.840 -0.380 0.000 0.816 141 L CB -1.048 40.601 42.059 -0.683 0.000 0.932 141 L HN 0.407 nan 8.230 nan 0.000 0.449 142 Y N 0.311 120.742 120.300 0.217 0.000 2.184 142 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 142 Y C 2.869 178.883 175.900 0.190 0.000 1.129 142 Y CA 1.746 60.040 58.100 0.323 0.000 1.144 142 Y CB -0.110 38.571 38.460 0.368 0.000 0.995 142 Y HN 0.097 nan 8.280 nan 0.000 0.513 143 R N -0.508 120.047 120.500 0.092 0.000 2.066 143 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 143 R C 2.053 178.355 176.300 0.004 0.000 1.131 143 R CA 1.729 57.828 56.100 -0.001 0.000 0.955 143 R CB -0.497 29.856 30.300 0.087 0.000 0.851 143 R HN 0.300 nan 8.270 nan 0.000 0.432 144 V N 0.139 120.050 119.914 -0.004 0.000 2.407 144 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 144 V C 2.286 178.472 176.094 0.152 0.000 1.055 144 V CA 2.046 64.362 62.300 0.026 0.000 1.049 144 V CB -0.696 31.032 31.823 -0.158 0.000 0.662 144 V HN 0.663 nan 8.190 nan 0.000 0.455 145 G N -0.771 108.131 108.800 0.170 0.000 2.484 145 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.218 145 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.218 145 G C 1.642 176.612 174.900 0.117 0.000 1.130 145 G CA 0.008 45.283 45.100 0.292 0.000 0.784 145 G HN 0.396 nan 8.290 nan 0.000 0.543 146 R N 0.157 120.668 120.500 0.019 0.000 2.323 146 R HA 0.059 4.398 4.340 -0.001 0.000 0.198 146 R C 0.020 176.348 176.300 0.047 0.000 0.988 146 R CA 0.362 56.444 56.100 -0.029 0.000 1.041 146 R CB 0.064 30.248 30.300 -0.192 0.000 0.926 146 R HN 0.215 nan 8.270 nan 0.000 0.476 147 T N -0.455 114.173 114.554 0.123 0.000 2.859 147 T HA 0.180 4.530 4.350 -0.001 0.000 0.281 147 T C 0.352 175.217 174.700 0.275 0.000 1.005 147 T CA -0.582 61.614 62.100 0.160 0.000 1.025 147 T CB 2.321 71.280 68.868 0.152 0.000 0.977 147 T HN -0.107 nan 8.240 nan 0.000 0.458 148 Q N 1.355 121.266 119.800 0.184 0.000 2.391 148 Q HA 0.352 4.691 4.340 -0.001 0.000 0.243 148 Q C 0.583 176.668 176.000 0.142 0.000 0.874 148 Q CA 0.173 56.117 55.803 0.235 0.000 0.950 148 Q CB 0.336 29.148 28.738 0.122 0.000 1.103 148 Q HN 0.716 nan 8.270 nan 0.000 0.544 149 M N 1.877 121.454 119.600 -0.038 0.000 2.245 149 M HA 0.131 4.610 4.480 -0.001 0.000 0.344 149 M C -1.770 174.194 176.300 -0.561 0.000 1.170 149 M CA -1.633 53.561 55.300 -0.177 0.000 1.135 149 M CB 0.806 33.333 32.600 -0.122 0.000 1.574 149 M HN -0.112 nan 8.290 nan 0.000 0.452 150 P HA -0.062 nan 4.420 nan 0.000 0.272 150 P C -0.230 176.739 177.300 -0.550 0.000 1.542 150 P CA 0.721 63.393 63.100 -0.713 0.000 0.846 150 P CB -0.373 31.174 31.700 -0.255 0.000 1.782 151 E N -0.134 119.708 120.200 -0.596 0.000 2.389 151 E HA -0.085 4.265 4.350 -0.001 0.000 0.199 151 E C 0.918 177.411 176.600 -0.180 0.000 0.978 151 E CA 0.290 56.523 56.400 -0.278 0.000 0.912 151 E CB 0.051 29.655 29.700 -0.160 0.000 0.907 151 E HN 0.332 nan 8.360 nan 0.000 0.494 152 Y N -0.044 120.267 120.300 0.018 0.000 2.556 152 Y HA -0.012 4.538 4.550 -0.000 0.000 0.290 152 Y C 2.017 177.927 175.900 0.016 0.000 1.149 152 Y CA 0.316 58.430 58.100 0.023 0.000 1.329 152 Y CB -0.835 37.655 38.460 0.051 0.000 0.975 152 Y HN -0.093 nan 8.280 nan 0.000 0.561 153 R N 1.558 122.177 120.500 0.198 0.000 2.073 153 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 153 R C 1.656 177.997 176.300 0.068 0.000 1.134 153 R CA 1.666 57.845 56.100 0.133 0.000 0.952 153 R CB -0.113 30.226 30.300 0.064 0.000 0.850 153 R HN 0.344 nan 8.270 nan 0.000 0.433 154 K N 0.379 120.798 120.400 0.033 0.000 2.057 154 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 154 K C 2.116 178.736 176.600 0.033 0.000 1.049 154 K CA 1.313 57.613 56.287 0.022 0.000 0.931 154 K CB -0.015 32.488 32.500 0.005 0.000 0.714 154 K HN 0.012 nan 8.250 nan 0.000 0.440 155 K N 0.493 120.924 120.400 0.051 0.000 2.148 155 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 155 K C 2.145 178.760 176.600 0.024 0.000 1.050 155 K CA 0.949 57.264 56.287 0.048 0.000 0.942 155 K CB -0.228 32.315 32.500 0.071 0.000 0.724 155 K HN 0.183 nan 8.250 nan 0.000 0.446 156 L N 0.536 121.782 121.223 0.038 0.000 2.131 156 L HA -0.002 4.338 4.340 -0.001 0.000 0.206 156 L C 2.618 179.509 176.870 0.035 0.000 1.087 156 L CA 0.505 55.347 54.840 0.003 0.000 0.767 156 L CB -0.078 41.995 42.059 0.025 0.000 0.917 156 L HN 0.140 nan 8.230 nan 0.000 0.441 157 M N -0.336 119.293 119.600 0.048 0.000 2.080 157 M HA -0.265 4.215 4.480 -0.001 0.000 0.260 157 M C 1.296 177.620 176.300 0.039 0.000 1.068 157 M CA 2.104 57.437 55.300 0.055 0.000 1.109 157 M CB -0.143 32.479 32.600 0.037 0.000 1.342 157 M HN 0.183 nan 8.290 nan 0.000 0.405 158 D N -0.321 120.087 120.400 0.012 0.000 2.317 158 D HA 0.023 4.662 4.640 -0.001 0.000 0.211 158 D C 1.831 178.110 176.300 -0.036 0.000 0.966 158 D CA 1.076 55.063 54.000 -0.021 0.000 0.876 158 D CB -0.408 40.373 40.800 -0.032 0.000 0.927 158 D HN 0.582 nan 8.370 nan 0.000 0.519 159 G N 0.694 109.486 108.800 -0.013 0.000 2.408 159 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 159 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 159 G C 1.653 176.569 174.900 0.027 0.000 1.150 159 G CA 0.187 45.276 45.100 -0.019 0.000 0.776 159 G HN 0.261 nan 8.290 nan 0.000 0.542 160 L N 0.753 122.014 121.223 0.064 0.000 2.141 160 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 160 L C 3.073 179.960 176.870 0.028 0.000 1.094 160 L CA 1.358 56.256 54.840 0.097 0.000 0.763 160 L CB -0.812 41.345 42.059 0.163 0.000 0.908 160 L HN 0.109 nan 8.230 nan 0.000 0.437 161 T N -0.583 113.974 114.554 0.003 0.000 2.759 161 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 161 T C 1.714 176.389 174.700 -0.043 0.000 1.042 161 T CA 1.365 63.448 62.100 -0.029 0.000 1.140 161 T CB -0.301 68.535 68.868 -0.053 0.000 0.864 161 T HN 0.345 nan 8.240 nan 0.000 0.455 162 N N 1.141 119.815 118.700 -0.045 0.000 2.244 162 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 162 N C 2.045 177.576 175.510 0.035 0.000 1.016 162 N CA 0.848 53.888 53.050 -0.016 0.000 0.866 162 N CB -0.128 38.358 38.487 -0.002 0.000 0.980 162 N HN 0.509 nan 8.380 nan 0.000 0.430 163 Q N 0.343 120.164 119.800 0.036 0.000 2.172 163 Q HA 0.038 4.377 4.340 -0.001 0.000 0.200 163 Q C 2.237 178.173 176.000 -0.108 0.000 0.964 163 Q CA 0.551 56.353 55.803 -0.002 0.000 0.855 163 Q CB -0.746 27.975 28.738 -0.028 0.000 0.918 163 Q HN 0.392 nan 8.270 nan 0.000 0.444 164 C N 1.431 120.676 119.300 -0.092 0.000 2.437 164 C HA -0.027 4.432 4.460 -0.001 0.000 0.283 164 C C 2.090 177.045 174.990 -0.059 0.000 1.424 164 C CA 0.252 59.210 59.018 -0.100 0.000 1.782 164 C CB -0.671 27.024 27.740 -0.074 0.000 1.833 164 C HN 0.422 nan 8.230 nan 0.000 0.532 165 K N 1.087 121.472 120.400 -0.024 0.000 2.551 165 K HA 0.025 4.345 4.320 -0.001 0.000 0.192 165 K C 1.548 178.164 176.600 0.027 0.000 1.027 165 K CA 0.594 56.885 56.287 0.007 0.000 1.059 165 K CB 0.086 32.602 32.500 0.027 0.000 0.831 165 K HN 0.577 nan 8.250 nan 0.000 0.508 166 M N -1.659 117.943 119.600 0.003 0.000 2.188 166 M HA 0.317 4.796 4.480 -0.001 0.000 0.310 166 M C 0.163 176.432 176.300 -0.051 0.000 0.993 166 M CA 0.466 55.763 55.300 -0.005 0.000 1.127 166 M CB 0.376 33.017 32.600 0.067 0.000 1.927 166 M HN -0.210 nan 8.290 nan 0.000 0.655 167 I N 1.008 121.494 120.570 -0.140 0.000 3.181 167 I HA 0.370 4.540 4.170 -0.001 0.000 0.311 167 I C -0.993 175.000 176.117 -0.206 0.000 1.287 167 I CA -0.839 60.366 61.300 -0.158 0.000 0.958 167 I CB 1.946 39.804 38.000 -0.236 0.000 1.294 167 I HN 0.087 nan 8.210 nan 0.000 0.467 168 N N 2.406 120.999 118.700 -0.178 0.000 2.621 168 N HA -0.143 4.597 4.740 -0.001 0.000 0.269 168 N C -0.700 174.618 175.510 -0.321 0.000 1.154 168 N CA 0.600 53.519 53.050 -0.218 0.000 0.696 168 N CB -0.932 37.426 38.487 -0.216 0.000 0.878 168 N HN 0.616 nan 8.380 nan 0.000 0.550 169 E N 1.109 121.132 120.200 -0.297 0.000 2.652 169 E HA -0.081 4.269 4.350 -0.001 0.000 0.255 169 E C 0.068 176.289 176.600 -0.632 0.000 0.952 169 E CA 0.683 56.821 56.400 -0.436 0.000 0.947 169 E CB 0.391 29.875 29.700 -0.361 0.000 0.912 169 E HN 0.319 nan 8.360 nan 0.000 0.489 170 Q N 2.659 122.002 119.800 -0.762 0.000 2.295 170 Q HA 0.249 4.589 4.340 -0.001 0.000 0.259 170 Q C -1.441 174.180 176.000 -0.631 0.000 0.966 170 Q CA -0.458 54.916 55.803 -0.715 0.000 0.763 170 Q CB 1.104 29.522 28.738 -0.534 0.000 1.283 170 Q HN 0.396 nan 8.270 nan 0.000 0.445 171 F N 0.870 120.792 119.950 -0.048 0.000 2.404 171 F HA 0.400 4.927 4.527 -0.000 0.000 0.354 171 F C 1.131 176.928 175.800 -0.004 0.000 1.122 171 F CA -0.618 57.404 58.000 0.036 0.000 1.080 171 F CB 1.083 40.114 39.000 0.050 0.000 1.131 171 F HN 0.480 nan 8.300 nan 0.000 0.471 172 E N 1.978 122.275 120.200 0.162 0.000 2.175 172 E HA 0.129 4.479 4.350 -0.001 0.000 0.195 172 E C -1.782 174.874 176.600 0.093 0.000 0.934 172 E CA -0.041 56.369 56.400 0.016 0.000 0.870 172 E CB -0.440 29.144 29.700 -0.194 0.000 0.838 172 E HN 0.382 nan 8.360 nan 0.000 0.474 173 P HA 0.141 nan 4.420 nan 0.000 0.279 173 P C -0.247 177.118 177.300 0.108 0.000 1.276 173 P CA -0.259 62.929 63.100 0.148 0.000 0.801 173 P CB 0.687 32.515 31.700 0.214 0.000 1.127 174 L N 0.112 121.373 121.223 0.063 0.000 2.467 174 L HA 0.031 4.370 4.340 -0.001 0.000 0.270 174 L C 1.838 178.721 176.870 0.021 0.000 1.205 174 L CA -0.257 54.600 54.840 0.029 0.000 0.828 174 L CB 0.183 42.243 42.059 0.001 0.000 1.101 174 L HN 0.168 nan 8.230 nan 0.000 0.479 175 V N 2.153 122.069 119.914 0.003 0.000 2.255 175 V HA -0.096 4.024 4.120 -0.001 0.000 0.243 175 V C -0.767 175.306 176.094 -0.035 0.000 1.038 175 V CA 1.496 63.791 62.300 -0.009 0.000 1.008 175 V CB -1.577 30.234 31.823 -0.021 0.000 0.645 175 V HN 0.804 nan 8.190 nan 0.000 0.449 176 P HA -0.015 nan 4.420 nan 0.000 0.209 176 P C 1.494 178.738 177.300 -0.092 0.000 1.201 176 P CA 1.039 64.107 63.100 -0.054 0.000 0.911 176 P CB -0.003 31.676 31.700 -0.036 0.000 0.758 177 E N -0.484 119.667 120.200 -0.083 0.000 2.274 177 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 177 E C 1.795 178.304 176.600 -0.152 0.000 0.996 177 E CA 0.714 57.050 56.400 -0.107 0.000 0.840 177 E CB -0.684 28.971 29.700 -0.075 0.000 0.772 177 E HN 0.218 nan 8.360 nan 0.000 0.491 178 G N 0.670 109.396 108.800 -0.123 0.000 3.234 178 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.221 178 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.221 178 G C 1.152 175.900 174.900 -0.253 0.000 1.229 178 G CA -0.196 44.828 45.100 -0.126 0.000 0.909 178 G HN 0.070 nan 8.290 nan 0.000 0.510 179 R N -0.620 119.619 120.500 -0.434 0.000 2.175 179 R HA 0.087 4.427 4.340 -0.001 0.000 0.202 179 R C 1.332 176.908 176.300 -1.207 0.000 1.018 179 R CA 0.218 55.812 56.100 -0.843 0.000 1.029 179 R CB 0.189 30.150 30.300 -0.564 0.000 0.959 179 R HN 0.114 nan 8.270 nan 0.000 0.480 180 D N 1.230 121.223 120.400 -0.678 0.000 2.312 180 D HA -0.068 4.572 4.640 -0.001 0.000 0.211 180 D C 1.803 177.787 176.300 -0.526 0.000 0.964 180 D CA 0.786 54.472 54.000 -0.523 0.000 0.877 180 D CB 0.182 40.807 40.800 -0.292 0.000 0.924 180 D HN 0.331 nan 8.370 nan 0.000 0.515 181 I N -1.455 118.768 120.570 -0.578 0.000 2.493 181 I HA -0.164 4.006 4.170 -0.001 0.000 0.254 181 I C 1.791 177.528 176.117 -0.634 0.000 1.160 181 I CA 1.030 62.091 61.300 -0.399 0.000 1.445 181 I CB -0.631 37.245 38.000 -0.205 0.000 1.086 181 I HN -0.138 nan 8.210 nan 0.000 0.433 182 F N -0.464 118.989 119.950 -0.827 0.000 2.721 182 F HA 0.384 4.910 4.527 -0.001 0.000 0.301 182 F C 1.494 176.950 175.800 -0.575 0.000 1.096 182 F CA -0.471 56.692 58.000 -1.395 0.000 1.308 182 F CB -1.063 37.023 39.000 -1.524 0.000 1.086 182 F HN -0.096 nan 8.300 nan 0.000 0.587 183 D N 1.286 121.395 120.400 -0.486 0.000 2.350 183 D HA -0.052 4.587 4.640 -0.001 0.000 0.216 183 D C 2.095 178.367 176.300 -0.045 0.000 0.968 183 D CA 0.969 54.850 54.000 -0.198 0.000 0.894 183 D CB 0.469 41.108 40.800 -0.269 0.000 0.909 183 D HN 0.336 nan 8.370 nan 0.000 0.520 184 V N -0.542 119.351 119.914 -0.034 0.000 3.125 184 V HA -0.064 4.056 4.120 -0.001 0.000 0.249 184 V C 1.935 178.180 176.094 0.251 0.000 1.113 184 V CA 0.120 62.479 62.300 0.099 0.000 1.106 184 V CB -0.352 31.525 31.823 0.091 0.000 0.768 184 V HN 0.179 nan 8.190 nan 0.000 0.468 185 W N 1.834 123.118 121.300 -0.025 0.000 2.321 185 W HA -0.071 4.589 4.660 -0.000 0.000 0.306 185 W C 2.489 179.061 176.519 0.089 0.000 1.217 185 W CA 1.269 58.509 57.345 -0.175 0.000 1.257 185 W CB -1.508 27.638 29.460 -0.524 0.000 1.145 185 W HN 0.337 nan 8.180 nan 0.000 0.509 186 G N -0.237 108.872 108.800 0.515 0.000 2.708 186 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.210 186 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.210 186 G C 1.208 176.332 174.900 0.372 0.000 1.141 186 G CA 0.670 46.127 45.100 0.595 0.000 0.788 186 G HN 0.206 nan 8.290 nan 0.000 0.531 187 N N 0.066 118.928 118.700 0.271 0.000 2.184 187 N HA 0.051 4.790 4.740 -0.001 0.000 0.206 187 N C -0.424 175.180 175.510 0.155 0.000 1.151 187 N CA -0.101 53.057 53.050 0.180 0.000 0.878 187 N CB 0.766 39.331 38.487 0.131 0.000 1.014 187 N HN 0.336 nan 8.380 nan 0.000 0.512 188 D N 0.499 121.010 120.400 0.186 0.000 2.325 188 D HA 0.087 4.727 4.640 -0.001 0.000 0.251 188 D C 1.288 177.689 176.300 0.169 0.000 1.196 188 D CA -0.180 53.910 54.000 0.150 0.000 0.866 188 D CB 0.915 41.791 40.800 0.126 0.000 1.101 188 D HN 0.028 nan 8.370 nan 0.000 0.476 189 S N 3.289 119.063 115.700 0.123 0.000 2.474 189 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 189 S C 1.344 176.022 174.600 0.130 0.000 0.997 189 S CA 0.437 58.707 58.200 0.117 0.000 0.949 189 S CB -0.099 63.160 63.200 0.098 0.000 0.766 189 S HN 0.508 nan 8.310 nan 0.000 0.517 190 N N 0.463 119.248 118.700 0.143 0.000 2.251 190 N HA 0.014 4.754 4.740 -0.001 0.000 0.181 190 N C 1.449 177.040 175.510 0.134 0.000 1.019 190 N CA 1.162 54.298 53.050 0.144 0.000 0.862 190 N CB -0.535 38.036 38.487 0.140 0.000 0.992 190 N HN 0.553 nan 8.380 nan 0.000 0.429 191 Y N 2.618 122.928 120.300 0.017 0.000 2.181 191 Y HA -0.224 4.326 4.550 -0.001 0.000 0.288 191 Y C 2.629 178.491 175.900 -0.063 0.000 1.146 191 Y CA 2.195 60.285 58.100 -0.017 0.000 1.164 191 Y CB -0.665 37.778 38.460 -0.027 0.000 0.982 191 Y HN 0.118 nan 8.280 nan 0.000 0.515 192 T N -2.391 112.132 114.554 -0.053 0.000 2.915 192 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 192 T C 1.793 176.336 174.700 -0.263 0.000 1.071 192 T CA 1.452 63.402 62.100 -0.250 0.000 1.132 192 T CB -0.288 68.554 68.868 -0.044 0.000 0.878 192 T HN 0.301 nan 8.240 nan 0.000 0.479 193 K N 0.740 121.084 120.400 -0.093 0.000 2.057 193 K HA 0.150 4.470 4.320 -0.001 0.000 0.206 193 K C 2.224 178.815 176.600 -0.014 0.000 1.050 193 K CA 1.339 57.627 56.287 0.001 0.000 0.935 193 K CB -0.349 32.258 32.500 0.179 0.000 0.715 193 K HN 0.396 nan 8.250 nan 0.000 0.439 194 I N 0.538 121.098 120.570 -0.017 0.000 2.208 194 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 194 I C 2.185 178.205 176.117 -0.161 0.000 1.097 194 I CA 0.978 62.291 61.300 0.023 0.000 1.363 194 I CB -0.411 37.638 38.000 0.081 0.000 1.051 194 I HN -0.071 nan 8.210 nan 0.000 0.413 195 V N 1.226 120.926 119.914 -0.356 0.000 2.255 195 V HA -0.341 3.779 4.120 -0.001 0.000 0.247 195 V C 2.781 178.685 176.094 -0.317 0.000 1.051 195 V CA 2.242 64.310 62.300 -0.388 0.000 1.018 195 V CB -1.010 30.393 31.823 -0.699 0.000 0.641 195 V HN 0.530 nan 8.190 nan 0.000 0.445 196 A N -0.293 122.243 122.820 -0.474 0.000 1.933 196 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 196 A C 2.415 179.608 177.584 -0.652 0.000 1.175 196 A CA 2.047 53.602 52.037 -0.802 0.000 0.628 196 A CB -0.783 17.291 19.000 -1.544 0.000 0.814 196 A HN 0.593 nan 8.150 nan 0.000 0.444 197 A N -0.502 122.176 122.820 -0.236 0.000 1.908 197 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 197 A C 2.239 179.748 177.584 -0.125 0.000 1.181 197 A CA 1.869 53.909 52.037 0.004 0.000 0.627 197 A CB -0.913 18.087 19.000 0.001 0.000 0.818 197 A HN 0.384 nan 8.150 nan 0.000 0.445 198 V N 0.129 119.963 119.914 -0.132 0.000 2.261 198 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 198 V C 2.301 178.507 176.094 0.188 0.000 1.047 198 V CA 2.506 64.820 62.300 0.024 0.000 1.015 198 V CB -0.851 31.046 31.823 0.123 0.000 0.642 198 V HN 0.672 nan 8.190 nan 0.000 0.446 199 D N -0.870 119.575 120.400 0.076 0.000 2.144 199 D HA -0.209 4.430 4.640 -0.001 0.000 0.199 199 D C 2.154 178.535 176.300 0.136 0.000 0.984 199 D CA 1.371 55.465 54.000 0.157 0.000 0.834 199 D CB -0.083 40.824 40.800 0.179 0.000 0.955 199 D HN 0.340 nan 8.370 nan 0.000 0.465 200 M N -0.906 118.612 119.600 -0.137 0.000 2.175 200 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 200 M C 1.681 178.104 176.300 0.205 0.000 1.063 200 M CA 1.071 56.361 55.300 -0.017 0.000 1.119 200 M CB -0.102 32.377 32.600 -0.201 0.000 1.377 200 M HN 0.127 nan 8.290 nan 0.000 0.415 201 F N 0.378 120.325 119.950 -0.005 0.000 2.102 201 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 201 F C 1.281 176.987 175.800 -0.157 0.000 1.105 201 F CA 1.773 59.720 58.000 -0.089 0.000 1.239 201 F CB -0.281 38.468 39.000 -0.419 0.000 0.991 201 F HN 0.073 nan 8.300 nan 0.000 0.474 202 F N -1.163 118.894 119.950 0.177 0.000 2.710 202 F HA 0.027 4.553 4.527 -0.001 0.000 0.298 202 F C 2.252 178.045 175.800 -0.013 0.000 1.137 202 F CA 0.987 59.028 58.000 0.067 0.000 1.444 202 F CB -1.059 38.017 39.000 0.127 0.000 1.111 202 F HN 0.099 nan 8.300 nan 0.000 0.580 203 H N -0.638 118.471 119.070 0.065 0.000 2.462 203 H HA -0.142 4.413 4.556 -0.001 0.000 0.292 203 H C 2.175 177.369 175.328 -0.222 0.000 1.049 203 H CA 1.632 57.670 56.048 -0.017 0.000 1.334 203 H CB 0.153 29.950 29.762 0.059 0.000 1.404 203 H HN 0.141 nan 8.280 nan 0.000 0.544 204 M N -0.283 119.077 119.600 -0.400 0.000 2.115 204 M HA 0.076 4.555 4.480 -0.001 0.000 0.261 204 M C -0.161 175.626 176.300 -0.856 0.000 1.079 204 M CA 1.358 56.122 55.300 -0.893 0.000 1.143 204 M CB -0.105 31.542 32.600 -1.588 0.000 1.332 204 M HN 0.094 nan 8.290 nan 0.000 0.421 205 F N 1.491 121.153 119.950 -0.481 0.000 2.499 205 F HA 0.319 4.845 4.527 -0.001 0.000 0.353 205 F C 1.015 176.780 175.800 -0.057 0.000 1.196 205 F CA -0.230 57.591 58.000 -0.297 0.000 1.244 205 F CB -0.418 38.342 39.000 -0.401 0.000 1.577 205 F HN 0.108 nan 8.300 nan 0.000 0.614 206 K N 0.664 121.072 120.400 0.013 0.000 2.525 206 K HA 0.024 4.344 4.320 -0.001 0.000 0.192 206 K C 1.337 177.984 176.600 0.079 0.000 1.029 206 K CA 0.524 56.828 56.287 0.029 0.000 1.029 206 K CB 0.231 32.682 32.500 -0.081 0.000 0.814 206 K HN 0.233 nan 8.250 nan 0.000 0.503 207 K N 0.005 120.478 120.400 0.122 0.000 2.387 207 K HA 0.066 4.385 4.320 -0.001 0.000 0.203 207 K C -0.032 176.647 176.600 0.132 0.000 1.030 207 K CA -0.067 56.279 56.287 0.098 0.000 1.099 207 K CB 0.344 32.877 32.500 0.056 0.000 0.863 207 K HN 0.191 nan 8.250 nan 0.000 0.529 208 H N 1.349 120.501 119.070 0.137 0.000 2.690 208 H HA 0.016 4.572 4.556 -0.001 0.000 0.365 208 H C 0.483 175.865 175.328 0.090 0.000 1.142 208 H CA 0.883 57.018 56.048 0.146 0.000 1.417 208 H CB 1.351 31.307 29.762 0.323 0.000 1.446 208 H HN -0.024 nan 8.280 nan 0.000 0.599 209 E N 1.932 122.081 120.200 -0.086 0.000 2.077 209 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 209 E C 1.612 178.312 176.600 0.167 0.000 0.989 209 E CA 1.480 57.901 56.400 0.036 0.000 0.800 209 E CB 0.003 29.672 29.700 -0.052 0.000 0.746 209 E HN 0.459 nan 8.360 nan 0.000 0.452 210 C N 0.779 120.276 119.300 0.328 0.000 2.377 210 C HA 0.393 4.853 4.460 -0.001 0.000 0.341 210 C C 2.022 176.642 174.990 -0.617 0.000 1.304 210 C CA -0.190 58.751 59.018 -0.129 0.000 1.690 210 C CB -1.612 25.826 27.740 -0.504 0.000 1.808 210 C HN 0.393 nan 8.230 nan 0.000 0.592 211 A N 1.474 124.108 122.820 -0.310 0.000 2.121 211 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 211 A C 2.268 179.664 177.584 -0.312 0.000 1.154 211 A CA 1.725 53.473 52.037 -0.481 0.000 0.679 211 A CB -0.434 18.540 19.000 -0.043 0.000 0.795 211 A HN 0.692 nan 8.150 nan 0.000 0.458 212 S N -0.961 114.730 115.700 -0.014 0.000 2.507 212 S HA -0.056 4.414 4.470 -0.001 0.000 0.235 212 S C 1.388 176.108 174.600 0.200 0.000 0.988 212 S CA 0.636 58.941 58.200 0.175 0.000 0.944 212 S CB -0.967 62.447 63.200 0.356 0.000 0.762 212 S HN 0.510 nan 8.310 nan 0.000 0.526 213 F N 1.671 121.484 119.950 -0.227 0.000 2.641 213 F HA 0.140 4.667 4.527 -0.001 0.000 0.298 213 F C 2.654 178.410 175.800 -0.073 0.000 1.146 213 F CA 0.161 58.087 58.000 -0.124 0.000 1.464 213 F CB -0.104 38.779 39.000 -0.195 0.000 1.101 213 F HN 0.162 nan 8.300 nan 0.000 0.585 214 R N -1.013 119.477 120.500 -0.017 0.000 2.246 214 R HA -0.043 4.297 4.340 -0.001 0.000 0.199 214 R C 0.009 176.291 176.300 -0.031 0.000 0.984 214 R CA 0.181 56.265 56.100 -0.028 0.000 1.015 214 R CB -0.151 30.089 30.300 -0.101 0.000 0.930 214 R HN 0.194 nan 8.270 nan 0.000 0.475 215 Y N 0.537 120.893 120.300 0.095 0.000 2.790 215 Y HA 0.056 4.605 4.550 -0.001 0.000 0.348 215 Y C 1.371 177.320 175.900 0.080 0.000 1.183 215 Y CA 0.617 58.765 58.100 0.080 0.000 2.002 215 Y CB -0.260 38.234 38.460 0.055 0.000 2.086 215 Y HN 0.226 nan 8.280 nan 0.000 0.412 216 G N -0.731 108.197 108.800 0.213 0.000 4.203 216 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.197 216 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.197 216 G C 1.196 176.253 174.900 0.260 0.000 1.112 216 G CA 0.107 45.332 45.100 0.207 0.000 0.856 216 G HN 0.382 nan 8.290 nan 0.000 0.317 217 T N 0.061 114.747 114.554 0.220 0.000 3.118 217 T HA 0.270 4.620 4.350 -0.001 0.000 0.260 217 T C 2.237 177.077 174.700 0.233 0.000 1.139 217 T CA 1.072 63.303 62.100 0.218 0.000 1.085 217 T CB 0.259 69.210 68.868 0.138 0.000 0.934 217 T HN 0.341 nan 8.240 nan 0.000 0.518 218 I N 2.286 122.977 120.570 0.202 0.000 2.361 218 I HA -0.128 4.041 4.170 -0.001 0.000 0.251 218 I C 2.242 178.476 176.117 0.195 0.000 1.133 218 I CA 1.058 62.470 61.300 0.186 0.000 1.413 218 I CB -0.008 38.080 38.000 0.147 0.000 1.073 218 I HN 0.298 nan 8.210 nan 0.000 0.424 219 V N -2.442 117.597 119.914 0.207 0.000 3.444 219 V HA -0.085 4.035 4.120 -0.001 0.000 0.271 219 V C 2.031 178.266 176.094 0.234 0.000 1.188 219 V CA 1.487 63.895 62.300 0.180 0.000 1.168 219 V CB -0.791 31.091 31.823 0.099 0.000 0.810 219 V HN 0.423 nan 8.190 nan 0.000 0.500 220 S N 0.683 116.558 115.700 0.292 0.000 2.421 220 S HA 0.047 4.517 4.470 -0.001 0.000 0.224 220 S C 1.421 176.069 174.600 0.080 0.000 1.035 220 S CA -0.012 58.351 58.200 0.271 0.000 0.953 220 S CB -0.278 63.079 63.200 0.262 0.000 0.810 220 S HN 0.776 nan 8.310 nan 0.000 0.497 221 R N 0.165 120.665 120.500 0.000 0.000 2.404 221 R HA 0.101 4.440 4.340 -0.001 0.000 0.315 221 R C -0.774 175.417 176.300 -0.182 0.000 1.032 221 R CA 0.248 56.089 56.100 -0.432 0.000 0.992 221 R CB -0.705 29.447 30.300 -0.247 0.000 0.959 221 R HN 0.327 nan 8.270 nan 0.000 0.428 222 F N 0.927 120.719 119.950 -0.263 0.000 3.018 222 F HA -0.280 4.247 4.527 -0.000 0.000 0.287 222 F C 0.386 176.185 175.800 -0.001 0.000 0.813 222 F CA 1.170 59.110 58.000 -0.101 0.000 1.209 222 F CB -1.442 37.525 39.000 -0.055 0.000 1.321 222 F HN 0.628 nan 8.300 nan 0.000 0.477 223 K N 1.724 122.188 120.400 0.106 0.000 2.451 223 K HA 0.061 4.380 4.320 -0.001 0.000 0.280 223 K C 0.786 177.462 176.600 0.126 0.000 1.020 223 K CA 0.629 56.991 56.287 0.124 0.000 1.008 223 K CB 0.257 32.820 32.500 0.104 0.000 0.917 223 K HN 0.289 nan 8.250 nan 0.000 0.478 224 D N 2.372 122.866 120.400 0.156 0.000 2.772 224 D HA -0.179 4.460 4.640 -0.001 0.000 0.233 224 D C -0.552 175.933 176.300 0.310 0.000 1.143 224 D CA 0.785 54.898 54.000 0.188 0.000 0.700 224 D CB -1.645 39.050 40.800 -0.174 0.000 1.076 224 D HN 0.491 nan 8.370 nan 0.000 0.430 225 C N -0.048 119.449 119.300 0.328 0.000 2.778 225 C HA 0.536 4.995 4.460 -0.001 0.000 0.252 225 C C 2.120 177.280 174.990 0.282 0.000 1.693 225 C CA -0.059 59.179 59.018 0.367 0.000 1.724 225 C CB -0.159 27.822 27.740 0.401 0.000 3.153 225 C HN 0.544 nan 8.230 nan 0.000 0.493 226 A N 1.140 124.136 122.820 0.293 0.000 1.933 226 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 226 A C 2.341 180.098 177.584 0.288 0.000 1.175 226 A CA 2.037 54.219 52.037 0.242 0.000 0.628 226 A CB -0.462 18.684 19.000 0.244 0.000 0.814 226 A HN 0.684 nan 8.150 nan 0.000 0.444 227 A N -0.459 122.575 122.820 0.357 0.000 1.978 227 A HA -0.035 4.285 4.320 -0.001 0.000 0.220 227 A C 2.131 179.950 177.584 0.391 0.000 1.170 227 A CA 1.479 53.777 52.037 0.435 0.000 0.636 227 A CB -0.485 18.731 19.000 0.360 0.000 0.810 227 A HN 0.490 nan 8.150 nan 0.000 0.448 228 L N -1.243 120.145 121.223 0.275 0.000 2.095 228 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 228 L C 3.082 180.076 176.870 0.206 0.000 1.080 228 L CA 0.904 55.863 54.840 0.198 0.000 0.759 228 L CB -0.443 41.621 42.059 0.008 0.000 0.914 228 L HN 0.418 nan 8.230 nan 0.000 0.439 229 A N -0.375 122.525 122.820 0.134 0.000 1.873 229 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 229 A C 2.329 180.054 177.584 0.234 0.000 1.186 229 A CA 2.188 54.311 52.037 0.142 0.000 0.616 229 A CB -0.949 18.077 19.000 0.043 0.000 0.823 229 A HN 0.367 nan 8.150 nan 0.000 0.442 230 T N -0.455 114.222 114.554 0.206 0.000 2.699 230 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 230 T C 1.611 176.532 174.700 0.368 0.000 1.036 230 T CA 1.784 64.000 62.100 0.193 0.000 1.147 230 T CB -0.413 68.604 68.868 0.249 0.000 0.862 230 T HN 0.468 nan 8.240 nan 0.000 0.446 231 F N 1.986 122.197 119.950 0.436 0.000 2.113 231 F HA 0.124 4.650 4.527 -0.001 0.000 0.297 231 F C 2.412 178.363 175.800 0.251 0.000 1.103 231 F CA 1.017 59.303 58.000 0.476 0.000 1.248 231 F CB -1.030 38.206 39.000 0.393 0.000 0.999 231 F HN 0.156 nan 8.300 nan 0.000 0.475 232 G N -1.203 107.629 108.800 0.053 0.000 2.418 232 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 232 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 232 G C 1.334 176.179 174.900 -0.092 0.000 1.158 232 G CA 1.135 46.163 45.100 -0.119 0.000 0.771 232 G HN 0.472 nan 8.290 nan 0.000 0.545 233 H N -0.309 118.715 119.070 -0.078 0.000 2.387 233 H HA 0.087 4.642 4.556 -0.001 0.000 0.299 233 H C 2.421 177.675 175.328 -0.122 0.000 1.090 233 H CA 0.927 56.922 56.048 -0.088 0.000 1.332 233 H CB -0.173 29.550 29.762 -0.064 0.000 1.386 233 H HN 0.235 nan 8.280 nan 0.000 0.516 234 L N -0.687 120.541 121.223 0.010 0.000 2.141 234 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 234 L C 1.861 178.661 176.870 -0.115 0.000 1.094 234 L CA 0.831 55.626 54.840 -0.074 0.000 0.763 234 L CB -0.171 41.889 42.059 0.001 0.000 0.908 234 L HN 0.446 nan 8.230 nan 0.000 0.437 235 C N -0.299 118.897 119.300 -0.173 0.000 2.462 235 C HA -0.155 4.304 4.460 -0.001 0.000 0.278 235 C C 2.649 177.547 174.990 -0.153 0.000 1.253 235 C CA 0.586 59.492 59.018 -0.186 0.000 1.713 235 C CB -0.603 26.962 27.740 -0.291 0.000 2.049 235 C HN 0.380 nan 8.230 nan 0.000 0.477 236 K N 0.583 120.885 120.400 -0.165 0.000 2.147 236 K HA -0.005 4.314 4.320 -0.001 0.000 0.205 236 K C 1.688 178.201 176.600 -0.144 0.000 1.049 236 K CA 0.936 57.130 56.287 -0.154 0.000 0.936 236 K CB -0.352 32.035 32.500 -0.189 0.000 0.722 236 K HN 0.548 nan 8.250 nan 0.000 0.446 237 I N 0.100 120.579 120.570 -0.150 0.000 2.480 237 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 237 I C 1.655 177.655 176.117 -0.196 0.000 1.124 237 I CA 1.310 62.515 61.300 -0.160 0.000 1.444 237 I CB -0.066 37.840 38.000 -0.158 0.000 1.098 237 I HN 0.312 nan 8.210 nan 0.000 0.428 238 T N -2.291 112.129 114.554 -0.224 0.000 2.896 238 T HA 0.125 4.474 4.350 -0.001 0.000 0.263 238 T C 1.640 176.226 174.700 -0.190 0.000 1.050 238 T CA 0.784 62.719 62.100 -0.276 0.000 1.140 238 T CB -0.050 68.617 68.868 -0.336 0.000 0.877 238 T HN 0.511 nan 8.240 nan 0.000 0.457 239 G N 1.112 109.830 108.800 -0.137 0.000 2.175 239 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.244 239 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.244 239 G C 0.020 174.882 174.900 -0.063 0.000 0.982 239 G CA 0.187 45.228 45.100 -0.098 0.000 0.641 239 G HN 0.574 nan 8.290 nan 0.000 0.527 240 M N 1.945 121.518 119.600 -0.046 0.000 2.255 240 M HA 0.498 4.978 4.480 -0.001 0.000 0.336 240 M C 1.425 177.735 176.300 0.016 0.000 1.135 240 M CA 0.158 55.470 55.300 0.019 0.000 1.145 240 M CB 1.148 33.806 32.600 0.096 0.000 1.473 240 M HN 0.512 nan 8.290 nan 0.000 0.462 241 S N 0.084 115.810 115.700 0.043 0.000 2.589 241 S HA 0.068 4.537 4.470 -0.001 0.000 0.265 241 S C 1.270 175.911 174.600 0.069 0.000 1.342 241 S CA -0.099 58.123 58.200 0.037 0.000 1.005 241 S CB 0.597 63.828 63.200 0.052 0.000 0.909 241 S HN 0.868 nan 8.310 nan 0.000 0.555 242 T N -0.882 113.705 114.554 0.055 0.000 2.788 242 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 242 T C 1.272 176.154 174.700 0.303 0.000 1.044 242 T CA 1.578 63.767 62.100 0.148 0.000 1.139 242 T CB -0.788 68.181 68.868 0.169 0.000 0.867 242 T HN 0.686 nan 8.240 nan 0.000 0.454 243 E N 1.674 121.992 120.200 0.198 0.000 2.051 243 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 243 E C 2.161 178.875 176.600 0.191 0.000 0.991 243 E CA 1.490 57.994 56.400 0.173 0.000 0.799 243 E CB -0.385 29.384 29.700 0.115 0.000 0.748 243 E HN 0.527 nan 8.360 nan 0.000 0.449 244 D N -0.297 120.220 120.400 0.195 0.000 2.178 244 D HA -0.086 4.554 4.640 -0.001 0.000 0.202 244 D C 1.909 178.417 176.300 0.348 0.000 0.974 244 D CA 0.567 54.712 54.000 0.241 0.000 0.841 244 D CB -0.103 40.832 40.800 0.225 0.000 0.953 244 D HN 0.031 nan 8.370 nan 0.000 0.478 245 V N 0.944 121.073 119.914 0.358 0.000 2.307 245 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 245 V C 2.444 178.819 176.094 0.468 0.000 1.045 245 V CA 1.852 64.432 62.300 0.468 0.000 1.024 245 V CB -0.865 31.263 31.823 0.509 0.000 0.651 245 V HN 0.212 nan 8.190 nan 0.000 0.449 246 T N -0.965 113.836 114.554 0.410 0.000 2.699 246 T HA -0.279 4.071 4.350 -0.001 0.000 0.268 246 T C 1.925 176.698 174.700 0.122 0.000 1.036 246 T CA 2.243 64.484 62.100 0.235 0.000 1.147 246 T CB -0.479 68.483 68.868 0.157 0.000 0.862 246 T HN 0.513 nan 8.240 nan 0.000 0.446 247 T N -0.639 113.985 114.554 0.117 0.000 3.051 247 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 247 T C 0.979 175.609 174.700 -0.115 0.000 1.127 247 T CA 0.638 62.734 62.100 -0.007 0.000 1.107 247 T CB -0.406 68.450 68.868 -0.021 0.000 0.898 247 T HN 0.589 nan 8.240 nan 0.000 0.517 248 W N 0.891 122.122 121.300 -0.114 0.000 3.290 248 W HA 0.445 5.105 4.660 -0.000 0.000 0.287 248 W C 0.137 176.516 176.519 -0.233 0.000 1.288 248 W CA -0.753 56.431 57.345 -0.269 0.000 1.725 248 W CB 0.007 28.991 29.460 -0.793 0.000 1.103 248 W HN 0.141 nan 8.180 nan 0.000 0.670 249 I N 2.005 122.517 120.570 -0.098 0.000 2.581 249 I HA -0.127 4.042 4.170 -0.001 0.000 0.285 249 I C 0.822 176.773 176.117 -0.276 0.000 1.129 249 I CA 0.813 61.870 61.300 -0.406 0.000 1.397 249 I CB 0.489 38.293 38.000 -0.328 0.000 1.399 249 I HN -0.076 nan 8.210 nan 0.000 0.537 250 L N 6.066 127.111 121.223 -0.298 0.000 2.906 250 L HA 0.293 4.632 4.340 -0.001 0.000 0.255 250 L C 0.015 176.806 176.870 -0.132 0.000 1.166 250 L CA -0.021 54.727 54.840 -0.152 0.000 0.977 250 L CB -0.258 41.769 42.059 -0.053 0.000 1.313 250 L HN 0.582 nan 8.230 nan 0.000 0.549 251 N N 0.208 118.786 118.700 -0.203 0.000 2.314 251 N HA 0.266 5.006 4.740 -0.001 0.000 0.304 251 N C 0.428 175.868 175.510 -0.117 0.000 1.073 251 N CA -0.463 52.509 53.050 -0.130 0.000 0.822 251 N CB 2.463 40.875 38.487 -0.126 0.000 1.280 251 N HN -0.033 nan 8.380 nan 0.000 0.489 252 R N 1.256 121.714 120.500 -0.070 0.000 2.075 252 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 252 R C 0.642 176.911 176.300 -0.053 0.000 1.126 252 R CA 1.689 57.755 56.100 -0.057 0.000 0.963 252 R CB 0.237 30.515 30.300 -0.037 0.000 0.858 252 R HN 0.535 nan 8.270 nan 0.000 0.435 253 E N -0.220 119.953 120.200 -0.044 0.000 2.153 253 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 253 E C 1.894 178.485 176.600 -0.015 0.000 0.988 253 E CA 1.131 57.514 56.400 -0.028 0.000 0.811 253 E CB -0.101 29.582 29.700 -0.027 0.000 0.746 253 E HN 0.113 nan 8.360 nan 0.000 0.466 254 V N 1.118 121.011 119.914 -0.035 0.000 2.358 254 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 254 V C 2.263 178.327 176.094 -0.050 0.000 1.047 254 V CA 1.657 63.950 62.300 -0.011 0.000 1.035 254 V CB -0.827 30.912 31.823 -0.140 0.000 0.658 254 V HN 0.379 nan 8.190 nan 0.000 0.452 255 A N 0.201 122.968 122.820 -0.088 0.000 1.877 255 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 255 A C 1.981 179.525 177.584 -0.066 0.000 1.186 255 A CA 2.085 54.069 52.037 -0.088 0.000 0.620 255 A CB -0.682 18.268 19.000 -0.083 0.000 0.822 255 A HN 0.521 nan 8.150 nan 0.000 0.443 256 D N -0.274 120.100 120.400 -0.044 0.000 2.149 256 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 256 D C 1.894 178.179 176.300 -0.025 0.000 0.990 256 D CA 1.579 55.563 54.000 -0.027 0.000 0.839 256 D CB -0.359 40.432 40.800 -0.016 0.000 0.948 256 D HN 0.681 nan 8.370 nan 0.000 0.460 257 E N -0.465 119.720 120.200 -0.026 0.000 2.107 257 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 257 E C 1.886 178.417 176.600 -0.115 0.000 0.982 257 E CA 0.500 56.881 56.400 -0.031 0.000 0.809 257 E CB -0.025 29.695 29.700 0.032 0.000 0.756 257 E HN 0.090 nan 8.360 nan 0.000 0.459 258 M N 0.397 119.892 119.600 -0.174 0.000 2.132 258 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 258 M C 2.008 178.212 176.300 -0.160 0.000 1.065 258 M CA 1.258 56.390 55.300 -0.280 0.000 1.122 258 M CB -0.043 32.388 32.600 -0.283 0.000 1.365 258 M HN -0.050 nan 8.290 nan 0.000 0.411 259 V N 0.202 120.063 119.914 -0.088 0.000 2.332 259 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 259 V C 2.437 178.537 176.094 0.011 0.000 1.055 259 V CA 2.279 64.557 62.300 -0.037 0.000 1.038 259 V CB -0.949 30.858 31.823 -0.026 0.000 0.651 259 V HN 0.633 nan 8.190 nan 0.000 0.450 260 Q N 0.051 119.867 119.800 0.025 0.000 2.045 260 Q HA -0.273 4.067 4.340 -0.001 0.000 0.206 260 Q C 2.160 178.263 176.000 0.172 0.000 0.991 260 Q CA 2.684 58.548 55.803 0.103 0.000 0.851 260 Q CB -0.162 28.607 28.738 0.052 0.000 0.911 260 Q HN 0.814 nan 8.270 nan 0.000 0.418 261 M N -2.182 117.479 119.600 0.102 0.000 2.618 261 M HA 0.119 4.598 4.480 -0.001 0.000 0.240 261 M C 0.683 177.151 176.300 0.280 0.000 1.123 261 M CA 0.585 56.033 55.300 0.247 0.000 1.060 261 M CB 0.467 33.197 32.600 0.217 0.000 1.535 261 M HN 0.069 nan 8.290 nan 0.000 0.507 262 M N 1.017 120.701 119.600 0.140 0.000 2.405 262 M HA 0.387 4.866 4.480 -0.001 0.000 0.292 262 M C 0.034 176.395 176.300 0.103 0.000 1.111 262 M CA -0.209 55.151 55.300 0.101 0.000 0.979 262 M CB 0.010 32.614 32.600 0.007 0.000 1.426 262 M HN 0.335 nan 8.290 nan 0.000 0.509 263 L N 2.780 124.074 121.223 0.119 0.000 2.667 263 L HA -0.088 4.251 4.340 -0.001 0.000 0.278 263 L C -0.851 176.046 176.870 0.044 0.000 1.217 263 L CA -0.459 54.391 54.840 0.018 0.000 0.935 263 L CB 0.001 41.956 42.059 -0.173 0.000 1.193 263 L HN 0.047 nan 8.230 nan 0.000 0.493 264 P HA -0.225 nan 4.420 nan 0.000 0.227 264 P C 0.626 177.954 177.300 0.046 0.000 1.141 264 P CA 1.617 64.734 63.100 0.028 0.000 0.964 264 P CB 0.113 31.817 31.700 0.007 0.000 0.784 265 G N -1.070 107.762 108.800 0.054 0.000 4.662 265 G HA2 0.215 4.174 3.960 -0.001 0.000 0.328 265 G HA3 0.215 4.174 3.960 -0.001 0.000 0.328 265 G C 0.298 175.301 174.900 0.171 0.000 1.451 265 G CA -0.223 44.920 45.100 0.071 0.000 1.154 265 G HN 0.041 nan 8.290 nan 0.000 0.547 266 Q N 0.507 120.436 119.800 0.215 0.000 2.149 266 Q HA 0.127 4.467 4.340 -0.001 0.000 0.221 266 Q C 0.443 176.641 176.000 0.330 0.000 0.807 266 Q CA -0.200 55.864 55.803 0.435 0.000 1.000 266 Q CB 0.551 29.609 28.738 0.533 0.000 1.157 266 Q HN 0.823 nan 8.270 nan 0.000 0.487 267 E N 0.612 120.828 120.200 0.027 0.000 2.586 267 E HA -0.227 4.123 4.350 -0.001 0.000 0.259 267 E C 0.749 177.396 176.600 0.077 0.000 1.107 267 E CA 0.213 56.573 56.400 -0.066 0.000 0.754 267 E CB -1.096 28.393 29.700 -0.352 0.000 1.335 267 E HN 0.238 nan 8.360 nan 0.000 0.411 268 I N 1.060 121.696 120.570 0.109 0.000 2.163 268 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 268 I C 1.950 178.133 176.117 0.109 0.000 1.085 268 I CA 2.402 63.764 61.300 0.104 0.000 1.347 268 I CB -0.988 37.059 38.000 0.079 0.000 1.044 268 I HN 0.241 nan 8.210 nan 0.000 0.408 269 D N 0.171 120.620 120.400 0.081 0.000 2.370 269 D HA 0.030 4.670 4.640 -0.001 0.000 0.230 269 D C 0.677 177.017 176.300 0.065 0.000 1.143 269 D CA -0.110 53.934 54.000 0.073 0.000 0.834 269 D CB -0.249 40.586 40.800 0.058 0.000 0.944 269 D HN 0.151 nan 8.370 nan 0.000 0.504 270 K N -0.028 120.414 120.400 0.071 0.000 2.098 270 K HA 0.522 4.841 4.320 -0.001 0.000 0.261 270 K C 1.002 177.652 176.600 0.085 0.000 0.987 270 K CA -0.427 55.893 56.287 0.055 0.000 0.916 270 K CB 1.385 33.903 32.500 0.029 0.000 1.039 270 K HN 0.013 nan 8.250 nan 0.000 0.455 271 A N 3.389 126.248 122.820 0.065 0.000 1.858 271 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 271 A C -0.254 177.408 177.584 0.130 0.000 1.190 271 A CA 1.602 53.685 52.037 0.078 0.000 0.617 271 A CB -0.241 18.758 19.000 -0.003 0.000 0.827 271 A HN 0.846 nan 8.150 nan 0.000 0.443 272 D N -1.285 119.181 120.400 0.111 0.000 2.346 272 D HA 0.481 5.121 4.640 -0.001 0.000 0.255 272 D C -0.620 175.890 176.300 0.351 0.000 1.276 272 D CA -0.010 54.110 54.000 0.199 0.000 0.941 272 D CB 1.431 42.207 40.800 -0.041 0.000 1.199 272 D HN 0.202 nan 8.370 nan 0.000 0.537 273 S N 0.762 116.598 115.700 0.227 0.000 2.759 273 S HA 0.389 4.858 4.470 -0.001 0.000 0.310 273 S C 0.072 174.819 174.600 0.245 0.000 1.123 273 S CA -0.522 57.803 58.200 0.208 0.000 0.959 273 S CB 0.783 64.098 63.200 0.192 0.000 1.172 273 S HN 0.434 nan 8.310 nan 0.000 0.539 274 Y N 0.875 121.408 120.300 0.389 0.000 2.475 274 Y HA 0.036 4.586 4.550 -0.001 0.000 0.289 274 Y C 2.411 178.580 175.900 0.449 0.000 1.121 274 Y CA 0.693 59.058 58.100 0.441 0.000 1.257 274 Y CB 0.017 38.665 38.460 0.313 0.000 1.026 274 Y HN 0.565 nan 8.280 nan 0.000 0.555 275 M N 1.428 121.380 119.600 0.586 0.000 2.089 275 M HA -0.182 4.298 4.480 -0.001 0.000 0.257 275 M C -1.142 175.221 176.300 0.105 0.000 1.071 275 M CA 2.168 57.708 55.300 0.399 0.000 1.096 275 M CB -1.596 31.270 32.600 0.443 0.000 1.330 275 M HN 0.034 nan 8.290 nan 0.000 0.403 276 P HA -0.116 nan 4.420 nan 0.000 0.222 276 P C -0.090 176.826 177.300 -0.640 0.000 1.147 276 P CA 1.329 63.935 63.100 -0.824 0.000 0.790 276 P CB -0.336 30.359 31.700 -1.675 0.000 0.780 277 Y N -0.783 119.495 120.300 -0.037 0.000 2.774 277 Y HA 0.259 4.808 4.550 -0.000 0.000 0.305 277 Y C 1.664 177.604 175.900 0.068 0.000 1.067 277 Y CA -0.628 57.440 58.100 -0.053 0.000 1.304 277 Y CB -0.924 37.406 38.460 -0.217 0.000 1.209 277 Y HN -0.112 nan 8.280 nan 0.000 0.543 278 L N -2.531 118.788 121.223 0.161 0.000 2.376 278 L HA -0.049 4.291 4.340 -0.001 0.000 0.219 278 L C 1.296 178.192 176.870 0.043 0.000 1.133 278 L CA 1.132 56.042 54.840 0.117 0.000 0.816 278 L CB -0.103 42.025 42.059 0.115 0.000 0.933 278 L HN 0.159 nan 8.230 nan 0.000 0.449 279 I N 0.724 121.312 120.570 0.030 0.000 2.385 279 I HA -0.076 4.093 4.170 -0.001 0.000 0.244 279 I C 1.873 177.997 176.117 0.011 0.000 1.089 279 I CA 0.995 62.289 61.300 -0.009 0.000 1.410 279 I CB -0.993 36.982 38.000 -0.042 0.000 1.117 279 I HN 0.236 nan 8.210 nan 0.000 0.429 280 D N 0.656 121.058 120.400 0.004 0.000 2.219 280 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 280 D C 1.869 178.119 176.300 -0.083 0.000 0.970 280 D CA 1.037 55.001 54.000 -0.060 0.000 0.851 280 D CB -0.132 40.591 40.800 -0.128 0.000 0.943 280 D HN 0.162 nan 8.370 nan 0.000 0.488 281 F N -0.042 119.921 119.950 0.021 0.000 2.789 281 F HA 0.246 4.773 4.527 -0.000 0.000 0.300 281 F C 1.846 177.564 175.800 -0.137 0.000 1.132 281 F CA 0.315 58.287 58.000 -0.047 0.000 1.404 281 F CB -0.182 38.800 39.000 -0.030 0.000 1.114 281 F HN -0.016 nan 8.300 nan 0.000 0.584 282 G N 0.772 109.606 108.800 0.056 0.000 2.225 282 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.264 282 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.264 282 G C 0.982 175.798 174.900 -0.140 0.000 1.060 282 G CA 0.479 45.572 45.100 -0.011 0.000 0.833 282 G HN 0.436 nan 8.290 nan 0.000 0.498 283 L N -0.590 120.480 121.223 -0.255 0.000 2.341 283 L HA 0.340 4.680 4.340 -0.001 0.000 0.214 283 L C 1.417 178.221 176.870 -0.109 0.000 1.115 283 L CA 1.193 55.752 54.840 -0.469 0.000 0.820 283 L CB 0.199 41.957 42.059 -0.501 0.000 0.944 283 L HN 0.406 nan 8.230 nan 0.000 0.452 284 S N -1.342 114.321 115.700 -0.061 0.000 2.533 284 S HA 0.312 4.781 4.470 -0.001 0.000 0.271 284 S C 0.438 175.003 174.600 -0.058 0.000 1.143 284 S CA -0.290 57.884 58.200 -0.043 0.000 0.891 284 S CB 1.732 64.894 63.200 -0.064 0.000 1.105 284 S HN 0.127 nan 8.310 nan 0.000 0.468 285 S N 2.717 118.382 115.700 -0.058 0.000 2.540 285 S HA 0.431 4.900 4.470 -0.001 0.000 0.218 285 S C 0.207 174.734 174.600 -0.123 0.000 0.977 285 S CA -0.237 57.918 58.200 -0.075 0.000 0.918 285 S CB -0.220 62.958 63.200 -0.037 0.000 0.806 285 S HN 0.584 nan 8.310 nan 0.000 0.496 286 K N 1.755 122.077 120.400 -0.131 0.000 2.793 286 K HA 0.242 4.561 4.320 -0.001 0.000 0.269 286 K C -0.962 175.552 176.600 -0.145 0.000 1.124 286 K CA 0.039 56.242 56.287 -0.140 0.000 1.074 286 K CB 1.508 33.989 32.500 -0.032 0.000 1.322 286 K HN 0.162 nan 8.250 nan 0.000 0.532 287 S N 2.801 118.390 115.700 -0.184 0.000 2.549 287 S HA 0.152 4.621 4.470 -0.001 0.000 0.286 287 S C -1.658 172.825 174.600 -0.195 0.000 1.314 287 S CA -0.981 57.121 58.200 -0.163 0.000 1.062 287 S CB 0.646 63.814 63.200 -0.053 0.000 0.865 287 S HN 0.347 nan 8.310 nan 0.000 0.498 288 P HA 0.040 nan 4.420 nan 0.000 0.226 288 P C -0.341 176.673 177.300 -0.478 0.000 1.153 288 P CA 0.905 63.594 63.100 -0.684 0.000 0.777 288 P CB -0.038 30.900 31.700 -1.270 0.000 0.794 289 Y N -3.974 116.386 120.300 0.101 0.000 2.571 289 Y HA 0.271 4.820 4.550 -0.001 0.000 0.275 289 Y C 0.713 176.772 175.900 0.264 0.000 1.179 289 Y CA -1.465 56.734 58.100 0.164 0.000 1.242 289 Y CB -0.834 37.731 38.460 0.174 0.000 1.126 289 Y HN -0.071 nan 8.280 nan 0.000 0.524 290 W N 1.094 122.451 121.300 0.096 0.000 2.238 290 W HA 0.232 4.892 4.660 -0.000 0.000 0.321 290 W C 1.669 178.237 176.519 0.081 0.000 1.293 290 W CA -0.523 56.871 57.345 0.082 0.000 1.204 290 W CB 1.464 30.938 29.460 0.022 0.000 1.167 290 W HN -0.040 nan 8.180 nan 0.000 0.553 291 S N 2.547 118.294 115.700 0.078 0.000 2.374 291 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 291 S C 1.645 175.983 174.600 -0.437 0.000 1.037 291 S CA 1.968 60.066 58.200 -0.169 0.000 1.024 291 S CB -0.165 62.880 63.200 -0.258 0.000 0.861 291 S HN 0.417 nan 8.310 nan 0.000 0.456 292 V N 1.445 120.814 119.914 -0.908 0.000 2.515 292 V HA -0.029 4.091 4.120 -0.001 0.000 0.250 292 V C 2.342 178.152 176.094 -0.474 0.000 1.058 292 V CA 1.286 63.050 62.300 -0.892 0.000 1.064 292 V CB -0.389 30.451 31.823 -1.639 0.000 0.675 292 V HN 0.309 nan 8.190 nan 0.000 0.461 293 K N 0.547 120.779 120.400 -0.281 0.000 2.459 293 K HA 0.099 4.418 4.320 -0.001 0.000 0.193 293 K C 0.458 177.055 176.600 -0.005 0.000 1.030 293 K CA 0.348 56.605 56.287 -0.049 0.000 1.026 293 K CB -0.088 32.470 32.500 0.098 0.000 0.809 293 K HN 0.504 nan 8.250 nan 0.000 0.504 294 N N 1.210 119.922 118.700 0.021 0.000 2.813 294 N HA 0.131 4.870 4.740 -0.001 0.000 0.282 294 N C -2.390 173.222 175.510 0.170 0.000 1.748 294 N CA -1.072 52.053 53.050 0.124 0.000 0.860 294 N CB 1.498 40.116 38.487 0.218 0.000 1.204 294 N HN -0.083 nan 8.380 nan 0.000 0.490 295 P HA -0.017 nan 4.420 nan 0.000 0.218 295 P C 1.386 178.795 177.300 0.181 0.000 1.152 295 P CA 0.799 63.939 63.100 0.068 0.000 0.826 295 P CB 0.478 32.153 31.700 -0.041 0.000 0.790 296 A N -0.556 122.358 122.820 0.156 0.000 1.855 296 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 296 A C 2.146 179.946 177.584 0.360 0.000 1.191 296 A CA 1.378 53.534 52.037 0.199 0.000 0.613 296 A CB -1.877 17.185 19.000 0.105 0.000 0.829 296 A HN 0.162 nan 8.150 nan 0.000 0.442 297 F N 0.330 120.422 119.950 0.237 0.000 2.171 297 F HA -0.210 4.317 4.527 0.000 0.000 0.300 297 F C 2.157 178.185 175.800 0.379 0.000 1.090 297 F CA 2.325 60.529 58.000 0.340 0.000 1.293 297 F CB -0.567 38.575 39.000 0.237 0.000 1.013 297 F HN 0.514 nan 8.300 nan 0.000 0.486 298 H N -0.772 118.418 119.070 0.200 0.000 2.290 298 H HA -0.251 4.305 4.556 -0.001 0.000 0.298 298 H C 2.097 177.439 175.328 0.024 0.000 1.087 298 H CA 2.556 58.641 56.048 0.061 0.000 1.291 298 H CB -0.801 29.036 29.762 0.126 0.000 1.369 298 H HN 0.357 nan 8.280 nan 0.000 0.492 299 F N -0.338 119.638 119.950 0.043 0.000 2.031 299 F HA -0.181 4.345 4.527 -0.001 0.000 0.295 299 F C 2.324 178.110 175.800 -0.023 0.000 1.133 299 F CA 1.980 59.975 58.000 -0.007 0.000 1.188 299 F CB -1.011 38.031 39.000 0.070 0.000 0.974 299 F HN 0.382 nan 8.300 nan 0.000 0.473 300 W N 1.442 122.720 121.300 -0.036 0.000 2.317 300 W HA -0.122 4.538 4.660 -0.000 0.000 0.318 300 W C 2.385 178.757 176.519 -0.246 0.000 1.227 300 W CA 2.681 59.960 57.345 -0.110 0.000 1.269 300 W CB -1.130 28.363 29.460 0.055 0.000 1.155 300 W HN 0.130 nan 8.180 nan 0.000 0.484 301 G N -0.093 108.407 108.800 -0.500 0.000 2.446 301 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.217 301 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.217 301 G C 1.430 175.940 174.900 -0.650 0.000 1.168 301 G CA 1.258 45.850 45.100 -0.846 0.000 0.771 301 G HN 0.346 nan 8.290 nan 0.000 0.551 302 Q N -0.291 119.175 119.800 -0.558 0.000 2.079 302 Q HA -0.003 4.337 4.340 -0.001 0.000 0.200 302 Q C 2.629 178.378 176.000 -0.419 0.000 0.974 302 Q CA 0.858 56.386 55.803 -0.458 0.000 0.840 302 Q CB -0.626 27.820 28.738 -0.487 0.000 0.898 302 Q HN 0.462 nan 8.270 nan 0.000 0.430 303 L N 1.000 121.923 121.223 -0.501 0.000 2.012 303 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 303 L C 2.157 178.822 176.870 -0.341 0.000 1.073 303 L CA 1.985 56.576 54.840 -0.416 0.000 0.748 303 L CB -0.888 40.839 42.059 -0.553 0.000 0.891 303 L HN 0.140 nan 8.230 nan 0.000 0.431 304 T N -0.152 114.120 114.554 -0.470 0.000 2.720 304 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 304 T C 1.883 176.344 174.700 -0.398 0.000 1.037 304 T CA 1.399 63.217 62.100 -0.469 0.000 1.144 304 T CB -0.566 67.893 68.868 -0.681 0.000 0.864 304 T HN 0.569 nan 8.240 nan 0.000 0.444 305 A N 1.223 123.819 122.820 -0.374 0.000 1.873 305 A HA 0.018 4.337 4.320 -0.001 0.000 0.215 305 A C 2.260 179.714 177.584 -0.216 0.000 1.186 305 A CA 1.354 53.224 52.037 -0.280 0.000 0.616 305 A CB -0.881 17.977 19.000 -0.237 0.000 0.823 305 A HN 0.424 nan 8.150 nan 0.000 0.442 306 L N -0.175 120.928 121.223 -0.200 0.000 2.012 306 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 306 L C 2.212 179.000 176.870 -0.137 0.000 1.073 306 L CA 1.860 56.614 54.840 -0.144 0.000 0.748 306 L CB -0.385 41.603 42.059 -0.118 0.000 0.891 306 L HN 0.394 nan 8.230 nan 0.000 0.431 307 L N -1.167 119.966 121.223 -0.151 0.000 2.275 307 L HA -0.137 4.202 4.340 -0.001 0.000 0.215 307 L C 1.371 178.157 176.870 -0.140 0.000 1.119 307 L CA 0.089 54.843 54.840 -0.142 0.000 0.790 307 L CB -0.321 41.661 42.059 -0.128 0.000 0.919 307 L HN 0.241 nan 8.230 nan 0.000 0.443 308 L N -0.189 120.932 121.223 -0.171 0.000 2.688 308 L HA 0.120 4.460 4.340 -0.001 0.000 0.234 308 L C 0.541 177.321 176.870 -0.149 0.000 1.192 308 L CA 0.349 55.089 54.840 -0.168 0.000 0.984 308 L CB -1.007 40.905 42.059 -0.246 0.000 1.232 308 L HN 0.173 nan 8.230 nan 0.000 0.465 309 R N -1.612 118.804 120.500 -0.141 0.000 3.854 309 R HA -0.152 4.187 4.340 -0.001 0.000 0.352 309 R C 0.548 176.788 176.300 -0.100 0.000 1.156 309 R CA 0.833 56.861 56.100 -0.119 0.000 0.917 309 R CB -2.672 27.561 30.300 -0.112 0.000 1.471 309 R HN 0.347 nan 8.270 nan 0.000 0.521 310 S N -0.723 114.912 115.700 -0.107 0.000 2.564 310 S HA 0.312 4.782 4.470 -0.001 0.000 0.278 310 S C 1.569 176.128 174.600 -0.070 0.000 1.333 310 S CA 0.349 58.497 58.200 -0.087 0.000 1.048 310 S CB 1.013 64.152 63.200 -0.100 0.000 0.900 310 S HN 0.385 nan 8.310 nan 0.000 0.505 311 T N 2.627 117.152 114.554 -0.049 0.000 3.015 311 T HA 0.197 4.547 4.350 -0.001 0.000 0.250 311 T C 1.642 176.322 174.700 -0.033 0.000 1.057 311 T CA -0.153 61.924 62.100 -0.039 0.000 1.066 311 T CB -0.111 68.740 68.868 -0.029 0.000 0.959 311 T HN 0.629 nan 8.240 nan 0.000 0.488 312 R N 1.359 121.841 120.500 -0.030 0.000 2.092 312 R HA 0.242 4.582 4.340 -0.001 0.000 0.231 312 R C 2.821 179.086 176.300 -0.058 0.000 1.119 312 R CA 1.231 57.311 56.100 -0.033 0.000 0.970 312 R CB -0.509 29.776 30.300 -0.025 0.000 0.864 312 R HN 0.479 nan 8.270 nan 0.000 0.440 313 A N 1.236 124.007 122.820 -0.082 0.000 2.015 313 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 313 A C 1.903 179.442 177.584 -0.074 0.000 1.163 313 A CA 0.813 52.783 52.037 -0.111 0.000 0.646 313 A CB -0.290 18.618 19.000 -0.153 0.000 0.806 313 A HN 0.209 nan 8.150 nan 0.000 0.448 314 R N 0.009 120.478 120.500 -0.051 0.000 2.136 314 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 314 R C 0.824 177.118 176.300 -0.009 0.000 1.131 314 R CA 1.748 57.832 56.100 -0.027 0.000 0.937 314 R CB -0.408 29.878 30.300 -0.023 0.000 0.863 314 R HN 0.459 nan 8.270 nan 0.000 0.435 315 N N -0.010 118.686 118.700 -0.006 0.000 2.270 315 N HA 0.114 4.853 4.740 -0.001 0.000 0.198 315 N C -0.413 175.114 175.510 0.027 0.000 1.117 315 N CA 0.181 53.238 53.050 0.011 0.000 0.845 315 N CB 0.560 39.051 38.487 0.008 0.000 0.980 315 N HN 0.180 nan 8.380 nan 0.000 0.486 316 A N 1.984 124.815 122.820 0.018 0.000 2.498 316 A HA 0.125 4.444 4.320 -0.001 0.000 0.239 316 A C 0.832 178.488 177.584 0.120 0.000 1.068 316 A CA -0.392 51.680 52.037 0.058 0.000 0.766 316 A CB 0.297 19.281 19.000 -0.027 0.000 1.003 316 A HN 0.242 nan 8.150 nan 0.000 0.497 317 R N 2.541 123.158 120.500 0.195 0.000 2.590 317 R HA 0.132 4.472 4.340 -0.001 0.000 0.274 317 R C -0.252 176.191 176.300 0.238 0.000 1.061 317 R CA -0.157 56.042 56.100 0.165 0.000 1.081 317 R CB 0.360 30.712 30.300 0.086 0.000 0.984 317 R HN 0.789 nan 8.270 nan 0.000 0.448 318 Q N 3.124 123.027 119.800 0.171 0.000 2.296 318 Q HA 0.318 4.657 4.340 -0.001 0.000 0.257 318 Q C -2.184 173.906 176.000 0.150 0.000 0.942 318 Q CA -2.009 53.919 55.803 0.209 0.000 0.939 318 Q CB 1.305 30.131 28.738 0.147 0.000 1.198 318 Q HN 0.427 nan 8.270 nan 0.000 0.429 319 P HA 0.211 nan 4.420 nan 0.000 0.276 319 P C -1.122 176.209 177.300 0.052 0.000 1.244 319 P CA -0.424 62.705 63.100 0.048 0.000 0.801 319 P CB 0.794 32.510 31.700 0.026 0.000 1.006 320 D N 0.086 120.485 120.400 -0.001 0.000 2.388 320 D HA 0.142 4.782 4.640 -0.001 0.000 0.254 320 D C -0.228 176.005 176.300 -0.111 0.000 1.111 320 D CA 0.227 54.234 54.000 0.012 0.000 0.993 320 D CB 0.050 40.851 40.800 0.002 0.000 1.118 320 D HN 0.372 nan 8.370 nan 0.000 0.502 321 D N 0.127 120.451 120.400 -0.128 0.000 2.746 321 D HA -0.157 4.483 4.640 -0.001 0.000 0.241 321 D C -0.230 175.899 176.300 -0.285 0.000 1.140 321 D CA 0.713 54.609 54.000 -0.174 0.000 0.707 321 D CB -1.357 39.385 40.800 -0.098 0.000 1.034 321 D HN 0.389 nan 8.370 nan 0.000 0.423 322 I N -4.180 116.065 120.570 -0.542 0.000 3.095 322 I HA 0.383 4.553 4.170 -0.001 0.000 0.310 322 I C 0.115 175.853 176.117 -0.633 0.000 1.196 322 I CA -1.266 59.709 61.300 -0.541 0.000 0.985 322 I CB 1.661 39.323 38.000 -0.564 0.000 1.250 322 I HN -0.304 nan 8.210 nan 0.000 0.446 323 E N 1.994 121.978 120.200 -0.359 0.000 1.774 323 E HA 0.067 4.416 4.350 -0.001 0.000 0.265 323 E C -0.340 176.141 176.600 -0.199 0.000 1.207 323 E CA 0.058 56.331 56.400 -0.211 0.000 1.054 323 E CB -0.071 29.587 29.700 -0.070 0.000 1.074 323 E HN 0.486 nan 8.360 nan 0.000 0.433 324 Y N 0.872 121.080 120.300 -0.153 0.000 2.053 324 Y HA -0.327 4.223 4.550 0.000 0.000 0.277 324 Y C 3.016 178.985 175.900 0.115 0.000 1.159 324 Y CA 1.861 59.848 58.100 -0.188 0.000 1.125 324 Y CB -1.046 37.309 38.460 -0.174 0.000 0.969 324 Y HN 0.480 nan 8.280 nan 0.000 0.492 325 T N -3.570 111.158 114.554 0.291 0.000 2.720 325 T HA -0.240 4.110 4.350 -0.001 0.000 0.268 325 T C 2.181 177.035 174.700 0.257 0.000 1.037 325 T CA 1.696 63.956 62.100 0.266 0.000 1.144 325 T CB -0.957 68.025 68.868 0.189 0.000 0.864 325 T HN 0.278 nan 8.240 nan 0.000 0.444 326 S N 0.623 116.441 115.700 0.198 0.000 2.371 326 S HA 0.142 4.612 4.470 -0.001 0.000 0.224 326 S C 2.019 176.760 174.600 0.236 0.000 1.029 326 S CA 0.698 59.010 58.200 0.186 0.000 0.978 326 S CB -0.596 62.674 63.200 0.117 0.000 0.833 326 S HN 0.532 nan 8.310 nan 0.000 0.466 327 L N 1.326 122.712 121.223 0.271 0.000 2.046 327 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 327 L C 2.903 180.086 176.870 0.521 0.000 1.077 327 L CA 1.749 56.832 54.840 0.404 0.000 0.747 327 L CB -1.098 41.266 42.059 0.508 0.000 0.896 327 L HN 0.495 nan 8.230 nan 0.000 0.432 328 T N -4.718 110.164 114.554 0.547 0.000 2.777 328 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 328 T C 1.812 176.767 174.700 0.425 0.000 1.040 328 T CA 1.703 64.118 62.100 0.524 0.000 1.141 328 T CB -0.750 68.480 68.868 0.604 0.000 0.868 328 T HN 0.209 nan 8.240 nan 0.000 0.444 329 T N 2.157 116.929 114.554 0.364 0.000 2.746 329 T HA 0.116 4.466 4.350 -0.001 0.000 0.267 329 T C 2.499 177.327 174.700 0.213 0.000 1.039 329 T CA 1.210 63.483 62.100 0.288 0.000 1.142 329 T CB -0.810 68.232 68.868 0.290 0.000 0.866 329 T HN 0.596 nan 8.240 nan 0.000 0.444 330 A N 1.421 124.400 122.820 0.265 0.000 1.902 330 A HA 0.087 4.407 4.320 -0.001 0.000 0.217 330 A C 2.624 180.487 177.584 0.464 0.000 1.181 330 A CA 1.902 54.125 52.037 0.310 0.000 0.623 330 A CB -1.346 17.825 19.000 0.285 0.000 0.818 330 A HN 0.514 nan 8.150 nan 0.000 0.443 331 G N -0.647 108.435 108.800 0.470 0.000 2.408 331 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.217 331 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.217 331 G C 1.577 176.539 174.900 0.104 0.000 1.150 331 G CA 0.834 46.075 45.100 0.234 0.000 0.776 331 G HN 0.416 nan 8.290 nan 0.000 0.542 332 L N -0.342 120.961 121.223 0.133 0.000 2.017 332 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 332 L C 2.726 179.615 176.870 0.032 0.000 1.073 332 L CA 1.041 55.904 54.840 0.038 0.000 0.745 332 L CB -0.188 41.911 42.059 0.066 0.000 0.894 332 L HN 0.267 nan 8.230 nan 0.000 0.432 333 L N -1.074 120.192 121.223 0.071 0.000 2.046 333 L HA -0.282 4.057 4.340 -0.001 0.000 0.208 333 L C 2.362 179.233 176.870 0.001 0.000 1.077 333 L CA 1.815 56.699 54.840 0.073 0.000 0.747 333 L CB -0.911 41.154 42.059 0.012 0.000 0.896 333 L HN 0.270 nan 8.230 nan 0.000 0.432 334 Y N 0.281 120.474 120.300 -0.178 0.000 2.133 334 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 334 Y C 2.452 177.964 175.900 -0.646 0.000 1.134 334 Y CA 1.340 59.064 58.100 -0.628 0.000 1.133 334 Y CB -1.038 37.238 38.460 -0.307 0.000 0.987 334 Y HN 0.246 nan 8.280 nan 0.000 0.502 335 A N -0.407 122.172 122.820 -0.403 0.000 1.883 335 A HA -0.300 4.020 4.320 -0.001 0.000 0.217 335 A C 2.257 179.574 177.584 -0.444 0.000 1.186 335 A CA 1.941 53.727 52.037 -0.419 0.000 0.624 335 A CB -1.767 17.116 19.000 -0.196 0.000 0.822 335 A HN 0.663 nan 8.150 nan 0.000 0.444 336 Y N 0.634 120.604 120.300 -0.551 0.000 2.165 336 Y HA -0.138 4.412 4.550 -0.001 0.000 0.286 336 Y C 2.640 178.066 175.900 -0.790 0.000 1.155 336 Y CA 1.428 59.050 58.100 -0.796 0.000 1.164 336 Y CB -0.568 37.626 38.460 -0.444 0.000 0.978 336 Y HN 0.308 nan 8.280 nan 0.000 0.513 337 A N -0.807 121.462 122.820 -0.917 0.000 1.933 337 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 337 A C 2.265 179.328 177.584 -0.868 0.000 1.175 337 A CA 1.992 53.197 52.037 -1.386 0.000 0.628 337 A CB -1.194 16.663 19.000 -1.905 0.000 0.814 337 A HN 0.348 nan 8.150 nan 0.000 0.444 338 V N -0.479 118.976 119.914 -0.765 0.000 2.488 338 V HA -0.069 4.050 4.120 -0.001 0.000 0.246 338 V C 2.742 178.583 176.094 -0.422 0.000 1.046 338 V CA 1.705 63.671 62.300 -0.557 0.000 1.053 338 V CB -1.298 30.154 31.823 -0.619 0.000 0.679 338 V HN 0.570 nan 8.190 nan 0.000 0.458 339 G N -0.348 108.168 108.800 -0.472 0.000 2.394 339 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 339 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 339 G C 1.797 176.501 174.900 -0.327 0.000 1.165 339 G CA 1.033 45.956 45.100 -0.294 0.000 0.784 339 G HN 0.503 nan 8.290 nan 0.000 0.535 340 S N -0.228 115.125 115.700 -0.579 0.000 2.406 340 S HA 0.024 4.494 4.470 -0.001 0.000 0.228 340 S C 1.539 175.997 174.600 -0.237 0.000 1.020 340 S CA 0.854 58.786 58.200 -0.447 0.000 0.965 340 S CB -0.014 62.752 63.200 -0.723 0.000 0.798 340 S HN 0.281 nan 8.310 nan 0.000 0.488 341 S N 1.620 117.188 115.700 -0.221 0.000 2.665 341 S HA 0.650 5.119 4.470 -0.001 0.000 0.230 341 S C -0.086 174.448 174.600 -0.111 0.000 1.326 341 S CA -0.848 57.290 58.200 -0.104 0.000 1.055 341 S CB -0.166 63.033 63.200 -0.003 0.000 1.178 341 S HN 0.407 nan 8.310 nan 0.000 0.489 342 A N 3.519 126.282 122.820 -0.094 0.000 2.462 342 A HA 0.238 4.558 4.320 -0.001 0.000 0.243 342 A C 1.133 178.680 177.584 -0.061 0.000 1.076 342 A CA -0.251 51.738 52.037 -0.081 0.000 0.773 342 A CB 0.097 19.060 19.000 -0.063 0.000 1.010 342 A HN 0.783 nan 8.150 nan 0.000 0.493 343 D N 0.664 121.027 120.400 -0.062 0.000 2.182 343 D HA -0.137 4.503 4.640 -0.001 0.000 0.193 343 D C 0.646 176.924 176.300 -0.038 0.000 0.999 343 D CA 1.374 55.345 54.000 -0.047 0.000 0.850 343 D CB -0.254 40.516 40.800 -0.050 0.000 0.994 343 D HN 0.504 nan 8.370 nan 0.000 0.450 344 L N -0.374 120.828 121.223 -0.036 0.000 3.460 344 L HA -0.192 4.148 4.340 -0.001 0.000 0.626 344 L C -0.428 176.425 176.870 -0.029 0.000 1.036 344 L CA 0.247 55.069 54.840 -0.029 0.000 1.167 344 L CB -1.929 40.114 42.059 -0.026 0.000 1.331 344 L HN 0.222 nan 8.230 nan 0.000 0.754 345 A N 3.892 126.694 122.820 -0.030 0.000 2.498 345 A HA 0.622 4.942 4.320 -0.001 0.000 0.298 345 A C -0.196 177.368 177.584 -0.032 0.000 1.075 345 A CA -0.573 51.442 52.037 -0.037 0.000 0.714 345 A CB 1.862 20.832 19.000 -0.050 0.000 1.299 345 A HN 0.573 nan 8.150 nan 0.000 0.407 346 Q N 0.168 119.949 119.800 -0.031 0.000 2.352 346 Q HA 0.230 4.569 4.340 -0.001 0.000 0.260 346 Q C 0.035 175.996 176.000 -0.065 0.000 0.976 346 Q CA -0.205 55.586 55.803 -0.020 0.000 0.881 346 Q CB 0.660 29.396 28.738 -0.003 0.000 1.235 346 Q HN 0.727 nan 8.270 nan 0.000 0.419 347 Q N 2.648 122.405 119.800 -0.072 0.000 2.481 347 Q HA 0.180 4.520 4.340 -0.001 0.000 0.219 347 Q C -0.328 175.382 176.000 -0.484 0.000 0.920 347 Q CA 0.892 56.523 55.803 -0.287 0.000 0.915 347 Q CB 0.535 29.097 28.738 -0.293 0.000 1.057 347 Q HN 0.515 nan 8.270 nan 0.000 0.581 348 F N 0.470 120.418 119.950 -0.004 0.000 2.556 348 F HA 0.513 5.039 4.527 -0.001 0.000 0.327 348 F C 0.374 176.175 175.800 0.002 0.000 1.059 348 F CA -1.092 56.907 58.000 -0.002 0.000 0.953 348 F CB 1.615 40.613 39.000 -0.003 0.000 1.227 348 F HN 0.082 nan 8.300 nan 0.000 0.478 349 C N -0.936 118.478 119.300 0.190 0.000 3.323 349 C HA 0.898 5.358 4.460 -0.001 0.000 0.324 349 C C -0.799 174.245 174.990 0.091 0.000 1.428 349 C CA -0.998 58.086 59.018 0.110 0.000 1.368 349 C CB 1.451 29.232 27.740 0.069 0.000 1.731 349 C HN 0.617 nan 8.230 nan 0.000 0.455 350 V N 1.897 121.847 119.914 0.061 0.000 2.468 350 V HA 0.649 4.769 4.120 -0.001 0.000 0.256 350 V C 1.187 177.301 176.094 0.034 0.000 0.998 350 V CA 0.665 62.991 62.300 0.044 0.000 1.114 350 V CB -0.283 31.559 31.823 0.032 0.000 1.378 350 V HN 2.096 nan 8.190 nan 0.000 0.573 351 G N 2.222 111.043 108.800 0.035 0.000 2.304 351 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.252 351 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.252 351 G C 0.099 175.016 174.900 0.028 0.000 1.014 351 G CA 0.474 45.591 45.100 0.028 0.000 0.619 351 G HN 0.706 nan 8.290 nan 0.000 0.525 352 D N 1.452 121.871 120.400 0.032 0.000 2.443 352 D HA 0.529 5.169 4.640 -0.001 0.000 0.221 352 D C -0.185 176.140 176.300 0.043 0.000 1.097 352 D CA -0.613 53.406 54.000 0.032 0.000 0.865 352 D CB 0.106 40.923 40.800 0.028 0.000 1.034 352 D HN 0.180 nan 8.370 nan 0.000 0.511 353 N N 2.262 120.993 118.700 0.052 0.000 2.405 353 N HA 0.287 5.027 4.740 -0.001 0.000 0.299 353 N C -0.757 174.806 175.510 0.089 0.000 1.075 353 N CA -0.737 52.356 53.050 0.071 0.000 0.884 353 N CB 1.577 40.120 38.487 0.094 0.000 1.194 353 N HN 0.231 nan 8.380 nan 0.000 0.491 354 K N 1.803 122.249 120.400 0.077 0.000 2.263 354 K HA 0.204 4.524 4.320 -0.001 0.000 0.282 354 K C -1.411 175.250 176.600 0.102 0.000 1.089 354 K CA -0.213 56.121 56.287 0.078 0.000 0.907 354 K CB -0.329 32.194 32.500 0.039 0.000 1.148 354 K HN 0.446 nan 8.250 nan 0.000 0.470 355 Y N 2.777 123.076 120.300 -0.002 0.000 2.304 355 Y HA 0.242 4.792 4.550 -0.001 0.000 0.328 355 Y C 1.203 177.102 175.900 -0.002 0.000 1.123 355 Y CA 0.623 58.722 58.100 -0.003 0.000 1.218 355 Y CB 1.859 40.318 38.460 -0.002 0.000 1.207 355 Y HN 0.839 nan 8.280 nan 0.000 0.495 356 T N 3.504 117.980 114.554 -0.131 0.000 3.074 356 T HA 0.224 4.573 4.350 -0.001 0.000 0.258 356 T C -2.379 172.275 174.700 -0.077 0.000 0.891 356 T CA -0.179 61.885 62.100 -0.059 0.000 0.867 356 T CB -0.378 68.455 68.868 -0.059 0.000 1.261 356 T HN 0.475 nan 8.240 nan 0.000 0.537 357 P HA 0.343 nan 4.420 nan 0.000 0.271 357 P C -0.935 176.357 177.300 -0.015 0.000 1.233 357 P CA 0.460 63.494 63.100 -0.110 0.000 0.789 357 P CB 0.135 31.726 31.700 -0.182 0.000 0.951 358 D N -0.697 119.700 120.400 -0.006 0.000 2.872 358 D HA -0.094 4.546 4.640 -0.001 0.000 0.248 358 D C -1.053 175.257 176.300 0.016 0.000 1.104 358 D CA 1.144 55.154 54.000 0.016 0.000 0.784 358 D CB -1.658 39.165 40.800 0.039 0.000 1.036 358 D HN 0.360 nan 8.370 nan 0.000 0.426 359 D N -0.320 120.083 120.400 0.005 0.000 2.505 359 D HA 0.340 4.980 4.640 -0.001 0.000 0.250 359 D C 0.725 177.025 176.300 -0.001 0.000 1.164 359 D CA -0.488 53.514 54.000 0.004 0.000 0.870 359 D CB 1.686 42.486 40.800 0.000 0.000 1.160 359 D HN -0.063 nan 8.370 nan 0.000 0.549 360 S N 0.237 115.939 115.700 0.002 0.000 2.370 360 S HA 0.016 4.485 4.470 -0.001 0.000 0.214 360 S C 0.723 175.320 174.600 -0.005 0.000 1.033 360 S CA 0.334 58.534 58.200 -0.000 0.000 0.941 360 S CB 0.130 63.332 63.200 0.004 0.000 0.886 360 S HN 0.469 nan 8.310 nan 0.000 0.521 361 T N 2.328 116.881 114.554 -0.002 0.000 2.866 361 T HA 0.233 4.583 4.350 -0.001 0.000 0.293 361 T C 1.073 175.766 174.700 -0.012 0.000 1.005 361 T CA 0.324 62.422 62.100 -0.002 0.000 1.162 361 T CB 0.778 69.648 68.868 0.003 0.000 0.968 361 T HN 0.402 nan 8.240 nan 0.000 0.530 362 G N 0.906 109.696 108.800 -0.017 0.000 3.327 362 G HA2 0.438 4.397 3.960 -0.001 0.000 0.240 362 G HA3 0.438 4.397 3.960 -0.001 0.000 0.240 362 G C 1.113 175.991 174.900 -0.037 0.000 1.222 362 G CA 0.021 45.095 45.100 -0.042 0.000 0.871 362 G HN 1.205 nan 8.290 nan 0.000 0.525 363 G N -0.954 107.838 108.800 -0.013 0.000 2.905 363 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.199 363 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.199 363 G C -0.238 174.672 174.900 0.017 0.000 1.370 363 G CA 0.073 45.173 45.100 -0.001 0.000 0.966 363 G HN 0.736 nan 8.290 nan 0.000 0.522 364 L N 0.276 121.516 121.223 0.028 0.000 2.376 364 L HA 0.787 5.126 4.340 -0.001 0.000 0.258 364 L C 1.627 178.518 176.870 0.035 0.000 1.013 364 L CA 0.523 55.384 54.840 0.035 0.000 0.822 364 L CB 1.585 43.674 42.059 0.050 0.000 1.388 364 L HN 0.227 nan 8.230 nan 0.000 0.413 365 T N -0.407 114.164 114.554 0.029 0.000 2.569 365 T HA -0.075 4.274 4.350 -0.001 0.000 0.263 365 T C 0.251 174.968 174.700 0.029 0.000 1.074 365 T CA 1.893 64.007 62.100 0.024 0.000 1.176 365 T CB -0.322 68.557 68.868 0.018 0.000 0.863 365 T HN 0.684 nan 8.240 nan 0.000 0.410 366 T N 3.029 117.601 114.554 0.029 0.000 2.753 366 T HA 0.341 4.691 4.350 -0.001 0.000 0.297 366 T C -0.452 174.273 174.700 0.042 0.000 0.981 366 T CA -0.567 61.549 62.100 0.025 0.000 0.956 366 T CB 0.048 68.922 68.868 0.011 0.000 0.936 366 T HN 0.375 nan 8.240 nan 0.000 0.463 367 N N 1.791 120.526 118.700 0.059 0.000 2.394 367 N HA -0.104 4.635 4.740 -0.001 0.000 0.288 367 N C -0.854 174.787 175.510 0.218 0.000 1.501 367 N CA 0.504 53.619 53.050 0.108 0.000 0.707 367 N CB -0.453 38.036 38.487 0.005 0.000 0.936 367 N HN 0.905 nan 8.380 nan 0.000 0.475 368 A N 3.207 126.228 122.820 0.334 0.000 2.517 368 A HA 0.684 5.004 4.320 -0.001 0.000 0.297 368 A C -2.731 174.900 177.584 0.078 0.000 1.050 368 A CA -1.115 51.072 52.037 0.250 0.000 0.694 368 A CB 1.676 20.732 19.000 0.093 0.000 1.277 368 A HN 0.163 nan 8.150 nan 0.000 0.400 369 P HA 0.298 nan 4.420 nan 0.000 0.264 369 P C -2.427 174.395 177.300 -0.796 0.000 1.193 369 P CA -0.314 62.216 63.100 -0.951 0.000 0.763 369 P CB -0.177 31.226 31.700 -0.493 0.000 0.810 370 P HA 0.056 nan 4.420 nan 0.000 0.270 370 P C 0.802 177.887 177.300 -0.359 0.000 1.223 370 P CA 0.084 62.735 63.100 -0.750 0.000 0.785 370 P CB 0.528 31.577 31.700 -1.086 0.000 0.923 371 Q N 0.308 120.016 119.800 -0.154 0.000 2.187 371 Q HA 0.026 4.366 4.340 -0.001 0.000 0.199 371 Q C 1.325 177.364 176.000 0.064 0.000 0.957 371 Q CA 1.155 56.937 55.803 -0.036 0.000 0.857 371 Q CB -0.134 28.584 28.738 -0.034 0.000 0.929 371 Q HN 0.647 nan 8.270 nan 0.000 0.453 372 G N -0.185 108.691 108.800 0.126 0.000 2.695 372 G HA2 0.232 4.191 3.960 -0.001 0.000 0.213 372 G HA3 0.232 4.191 3.960 -0.001 0.000 0.213 372 G C 0.179 175.322 174.900 0.405 0.000 1.406 372 G CA -0.481 44.739 45.100 0.200 0.000 1.049 372 G HN 0.078 nan 8.290 nan 0.000 0.573 373 R N -0.385 120.330 120.500 0.358 0.000 2.596 373 R HA 0.170 4.510 4.340 -0.001 0.000 0.369 373 R C -0.581 176.084 176.300 0.610 0.000 1.042 373 R CA -0.427 55.916 56.100 0.404 0.000 1.120 373 R CB 0.619 31.029 30.300 0.184 0.000 1.353 373 R HN 0.407 nan 8.270 nan 0.000 0.564 374 D N 1.579 122.286 120.400 0.512 0.000 2.412 374 D HA -0.065 4.574 4.640 -0.001 0.000 0.257 374 D C 1.247 177.749 176.300 0.337 0.000 1.217 374 D CA 0.219 54.426 54.000 0.345 0.000 0.897 374 D CB 1.502 42.427 40.800 0.210 0.000 1.132 374 D HN -0.128 nan 8.370 nan 0.000 0.493 375 V N 4.987 124.830 119.914 -0.119 0.000 2.287 375 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 375 V C 2.259 178.205 176.094 -0.245 0.000 1.053 375 V CA 2.661 64.525 62.300 -0.727 0.000 1.027 375 V CB -0.317 30.780 31.823 -1.209 0.000 0.646 375 V HN 0.636 nan 8.190 nan 0.000 0.447 376 V N -1.802 118.048 119.914 -0.106 0.000 2.515 376 V HA -0.215 3.905 4.120 -0.001 0.000 0.250 376 V C 2.329 178.458 176.094 0.059 0.000 1.058 376 V CA 2.493 64.779 62.300 -0.023 0.000 1.064 376 V CB -1.000 30.811 31.823 -0.020 0.000 0.675 376 V HN 0.696 nan 8.190 nan 0.000 0.461 377 E N -0.554 119.697 120.200 0.085 0.000 2.106 377 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 377 E C 1.805 178.441 176.600 0.060 0.000 0.984 377 E CA 1.874 58.302 56.400 0.047 0.000 0.806 377 E CB -0.211 29.488 29.700 -0.001 0.000 0.750 377 E HN 0.841 nan 8.360 nan 0.000 0.458 378 W N 0.061 121.438 121.300 0.128 0.000 2.523 378 W HA 0.078 4.737 4.660 -0.001 0.000 0.278 378 W C 1.887 178.612 176.519 0.342 0.000 1.236 378 W CA 0.112 57.615 57.345 0.264 0.000 1.306 378 W CB -0.137 29.517 29.460 0.324 0.000 1.101 378 W HN 0.084 nan 8.180 nan 0.000 0.577 379 L N -0.240 121.192 121.223 0.348 0.000 2.056 379 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 379 L C 2.618 179.664 176.870 0.295 0.000 1.078 379 L CA 1.641 56.653 54.840 0.286 0.000 0.749 379 L CB -1.131 40.993 42.059 0.109 0.000 0.901 379 L HN 0.111 nan 8.230 nan 0.000 0.433 380 G N -1.149 107.782 108.800 0.219 0.000 2.422 380 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.218 380 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.218 380 G C 1.282 176.302 174.900 0.200 0.000 1.146 380 G CA 0.519 45.717 45.100 0.163 0.000 0.769 380 G HN 0.542 nan 8.290 nan 0.000 0.547 381 W N 0.434 121.781 121.300 0.078 0.000 2.388 381 W HA 0.057 4.716 4.660 -0.001 0.000 0.294 381 W C 1.943 178.565 176.519 0.171 0.000 1.212 381 W CA 1.000 58.385 57.345 0.067 0.000 1.271 381 W CB -0.249 29.195 29.460 -0.027 0.000 1.126 381 W HN 0.099 nan 8.180 nan 0.000 0.535 382 F N 1.572 121.648 119.950 0.211 0.000 2.259 382 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 382 F C 2.238 177.990 175.800 -0.079 0.000 1.088 382 F CA 1.748 59.771 58.000 0.038 0.000 1.358 382 F CB -0.413 38.770 39.000 0.305 0.000 1.040 382 F HN -0.198 nan 8.300 nan 0.000 0.505 383 E N 0.070 120.254 120.200 -0.027 0.000 2.150 383 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 383 E C 1.520 177.997 176.600 -0.206 0.000 0.985 383 E CA 1.210 57.536 56.400 -0.123 0.000 0.814 383 E CB -0.433 29.262 29.700 -0.009 0.000 0.752 383 E HN 0.461 nan 8.360 nan 0.000 0.466 384 D N 0.702 120.968 120.400 -0.224 0.000 2.348 384 D HA -0.079 4.561 4.640 -0.001 0.000 0.216 384 D C 1.063 177.154 176.300 -0.350 0.000 0.970 384 D CA 0.576 54.425 54.000 -0.250 0.000 0.889 384 D CB 0.057 40.722 40.800 -0.225 0.000 0.912 384 D HN 0.089 nan 8.370 nan 0.000 0.524 385 Q N -0.003 119.499 119.800 -0.496 0.000 2.222 385 Q HA 0.164 4.503 4.340 -0.001 0.000 0.206 385 Q C -0.222 175.529 176.000 -0.416 0.000 0.877 385 Q CA -0.211 55.298 55.803 -0.490 0.000 0.958 385 Q CB -0.400 27.950 28.738 -0.646 0.000 1.075 385 Q HN 0.299 nan 8.270 nan 0.000 0.483 386 N N 1.337 119.827 118.700 -0.350 0.000 2.741 386 N HA -0.257 4.483 4.740 -0.001 0.000 0.250 386 N C -0.571 174.734 175.510 -0.341 0.000 1.115 386 N CA 0.667 53.555 53.050 -0.270 0.000 0.724 386 N CB -0.854 37.525 38.487 -0.180 0.000 1.090 386 N HN 0.305 nan 8.380 nan 0.000 0.558 387 R N -2.833 117.289 120.500 -0.630 0.000 3.953 387 R HA -0.240 4.100 4.340 -0.001 0.000 0.340 387 R C -0.330 175.622 176.300 -0.579 0.000 1.195 387 R CA 1.535 57.118 56.100 -0.861 0.000 0.929 387 R CB -0.967 29.185 30.300 -0.247 0.000 1.402 387 R HN 0.342 nan 8.270 nan 0.000 0.540 388 K N 1.288 121.415 120.400 -0.455 0.000 2.307 388 K HA 0.352 4.671 4.320 -0.001 0.000 0.263 388 K C -2.553 174.020 176.600 -0.045 0.000 0.973 388 K CA -2.440 53.772 56.287 -0.126 0.000 0.846 388 K CB 1.143 33.592 32.500 -0.084 0.000 1.100 388 K HN -0.286 nan 8.250 nan 0.000 0.438 389 P HA -0.056 nan 4.420 nan 0.000 0.261 389 P C -0.676 176.691 177.300 0.113 0.000 1.173 389 P CA 0.117 63.371 63.100 0.257 0.000 0.760 389 P CB 0.340 32.194 31.700 0.255 0.000 0.783 390 T N 1.541 116.152 114.554 0.094 0.000 2.813 390 T HA 0.192 4.542 4.350 -0.001 0.000 0.297 390 T C -1.726 173.006 174.700 0.054 0.000 1.036 390 T CA -1.525 60.607 62.100 0.053 0.000 1.044 390 T CB 0.147 69.072 68.868 0.094 0.000 0.993 390 T HN 0.152 nan 8.240 nan 0.000 0.535 391 P HA -0.078 nan 4.420 nan 0.000 0.216 391 P C 1.136 178.485 177.300 0.082 0.000 1.150 391 P CA 1.055 64.196 63.100 0.068 0.000 0.837 391 P CB -0.012 31.726 31.700 0.064 0.000 0.786 392 D N -1.442 119.018 120.400 0.100 0.000 2.144 392 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 392 D C 1.867 178.240 176.300 0.121 0.000 0.978 392 D CA 1.149 55.240 54.000 0.151 0.000 0.833 392 D CB -0.506 40.434 40.800 0.233 0.000 0.961 392 D HN 0.036 nan 8.370 nan 0.000 0.470 393 M N -0.791 118.747 119.600 -0.103 0.000 2.086 393 M HA -0.127 4.353 4.480 -0.001 0.000 0.261 393 M C 2.079 178.369 176.300 -0.016 0.000 1.067 393 M CA 1.044 56.180 55.300 -0.274 0.000 1.116 393 M CB -0.126 32.247 32.600 -0.380 0.000 1.348 393 M HN 0.084 nan 8.290 nan 0.000 0.407 394 M N -0.477 119.140 119.600 0.029 0.000 2.213 394 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 394 M C 2.110 178.452 176.300 0.071 0.000 1.062 394 M CA 1.664 57.006 55.300 0.070 0.000 1.105 394 M CB -1.092 31.576 32.600 0.114 0.000 1.385 394 M HN 0.267 nan 8.290 nan 0.000 0.417 395 Q N -0.560 119.294 119.800 0.090 0.000 2.123 395 Q HA -0.162 4.178 4.340 -0.001 0.000 0.199 395 Q C 1.908 177.962 176.000 0.089 0.000 0.966 395 Q CA 1.467 57.323 55.803 0.089 0.000 0.845 395 Q CB -0.416 28.384 28.738 0.103 0.000 0.907 395 Q HN 0.520 nan 8.270 nan 0.000 0.439 396 Y N -0.276 120.039 120.300 0.026 0.000 2.224 396 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 396 Y C 1.912 177.763 175.900 -0.081 0.000 1.146 396 Y CA 1.660 59.775 58.100 0.024 0.000 1.182 396 Y CB -0.319 38.241 38.460 0.166 0.000 0.983 396 Y HN 0.196 nan 8.280 nan 0.000 0.524 397 A N -0.072 122.702 122.820 -0.076 0.000 1.968 397 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 397 A C 2.231 179.695 177.584 -0.200 0.000 1.169 397 A CA 1.469 53.287 52.037 -0.364 0.000 0.638 397 A CB -0.609 17.788 19.000 -1.006 0.000 0.812 397 A HN 0.493 nan 8.150 nan 0.000 0.446 398 K N -0.153 120.211 120.400 -0.060 0.000 1.985 398 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 398 K C 2.255 178.831 176.600 -0.041 0.000 1.047 398 K CA 1.576 57.875 56.287 0.020 0.000 0.932 398 K CB -0.219 32.306 32.500 0.042 0.000 0.716 398 K HN 0.391 nan 8.250 nan 0.000 0.439 399 R N -0.126 120.318 120.500 -0.093 0.000 2.103 399 R HA -0.151 4.189 4.340 -0.001 0.000 0.242 399 R C 2.263 178.471 176.300 -0.154 0.000 1.142 399 R CA 1.552 57.580 56.100 -0.120 0.000 0.960 399 R CB -0.373 29.835 30.300 -0.153 0.000 0.858 399 R HN 0.294 nan 8.270 nan 0.000 0.439 400 A N 0.331 123.015 122.820 -0.227 0.000 2.119 400 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 400 A C 2.022 179.538 177.584 -0.114 0.000 1.152 400 A CA 1.245 53.152 52.037 -0.217 0.000 0.708 400 A CB 0.010 18.818 19.000 -0.320 0.000 0.805 400 A HN 0.276 nan 8.150 nan 0.000 0.460 401 V N -3.262 116.616 119.914 -0.061 0.000 3.645 401 V HA 0.097 4.217 4.120 -0.001 0.000 0.275 401 V C 1.924 178.017 176.094 -0.003 0.000 1.356 401 V CA 0.908 63.207 62.300 -0.003 0.000 1.051 401 V CB -0.666 31.208 31.823 0.085 0.000 0.828 401 V HN 0.544 nan 8.190 nan 0.000 0.441 402 M N 2.029 121.621 119.600 -0.014 0.000 2.319 402 M HA 0.063 4.543 4.480 -0.001 0.000 0.265 402 M C 1.769 178.058 176.300 -0.019 0.000 1.068 402 M CA 2.154 57.447 55.300 -0.011 0.000 1.118 402 M CB -0.664 31.929 32.600 -0.011 0.000 1.395 402 M HN 0.408 nan 8.290 nan 0.000 0.435 403 S N 0.496 116.179 115.700 -0.029 0.000 2.577 403 S HA 0.385 4.855 4.470 -0.001 0.000 0.219 403 S C 0.471 175.055 174.600 -0.027 0.000 0.962 403 S CA -0.622 57.561 58.200 -0.029 0.000 0.921 403 S CB -0.645 62.533 63.200 -0.037 0.000 0.789 403 S HN 0.465 nan 8.310 nan 0.000 0.497 404 L N 2.790 124.000 121.223 -0.023 0.000 2.313 404 L HA 0.343 4.683 4.340 -0.001 0.000 0.282 404 L C 0.285 177.146 176.870 -0.015 0.000 1.092 404 L CA -0.145 54.684 54.840 -0.020 0.000 0.831 404 L CB 0.500 42.550 42.059 -0.016 0.000 1.159 404 L HN 0.220 nan 8.230 nan 0.000 0.442 405 Q N 1.951 121.741 119.800 -0.016 0.000 2.297 405 Q HA 0.390 4.729 4.340 -0.001 0.000 0.268 405 Q C 0.525 176.518 176.000 -0.012 0.000 1.045 405 Q CA -0.395 55.400 55.803 -0.014 0.000 0.861 405 Q CB 2.034 30.764 28.738 -0.015 0.000 1.344 405 Q HN 0.804 nan 8.270 nan 0.000 0.452 406 G N 1.579 110.373 108.800 -0.010 0.000 2.351 406 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.297 406 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.297 406 G C -0.441 174.455 174.900 -0.006 0.000 1.054 406 G CA 0.040 45.135 45.100 -0.009 0.000 1.123 406 G HN 0.359 nan 8.290 nan 0.000 0.512 407 L N 0.476 121.697 121.223 -0.003 0.000 2.276 407 L HA 0.485 4.824 4.340 -0.001 0.000 0.286 407 L C 1.364 178.237 176.870 0.006 0.000 1.061 407 L CA -0.856 53.985 54.840 0.002 0.000 0.807 407 L CB 0.901 42.963 42.059 0.005 0.000 1.177 407 L HN 0.242 nan 8.230 nan 0.000 0.429 408 R N 2.326 122.832 120.500 0.010 0.000 2.560 408 R HA 0.166 4.506 4.340 -0.001 0.000 0.270 408 R C 0.004 176.316 176.300 0.020 0.000 1.074 408 R CA -0.776 55.331 56.100 0.012 0.000 1.140 408 R CB 0.856 31.163 30.300 0.012 0.000 1.073 408 R HN 0.552 nan 8.270 nan 0.000 0.527 409 E N 2.847 123.058 120.200 0.018 0.000 2.404 409 E HA -0.067 4.283 4.350 -0.001 0.000 0.261 409 E C -0.386 176.232 176.600 0.031 0.000 1.074 409 E CA -0.215 56.197 56.400 0.021 0.000 0.917 409 E CB 0.535 30.243 29.700 0.014 0.000 0.965 409 E HN 0.356 nan 8.360 nan 0.000 0.433 410 K N 0.068 120.491 120.400 0.038 0.000 3.035 410 K HA -0.142 4.177 4.320 -0.001 0.000 0.262 410 K C -0.258 176.381 176.600 0.066 0.000 1.024 410 K CA 1.350 57.666 56.287 0.048 0.000 0.748 410 K CB -2.352 30.169 32.500 0.036 0.000 1.247 410 K HN 0.918 nan 8.250 nan 0.000 0.482 411 T N -3.133 111.466 114.554 0.076 0.000 2.942 411 T HA 0.620 4.969 4.350 -0.001 0.000 0.289 411 T C 1.593 176.365 174.700 0.121 0.000 1.044 411 T CA -0.500 61.652 62.100 0.087 0.000 1.023 411 T CB 1.545 70.448 68.868 0.059 0.000 1.123 411 T HN 0.101 nan 8.240 nan 0.000 0.512 412 I N -0.684 119.951 120.570 0.107 0.000 2.617 412 I HA 0.299 4.469 4.170 -0.001 0.000 0.256 412 I C 2.245 178.436 176.117 0.124 0.000 1.167 412 I CA 1.060 62.429 61.300 0.114 0.000 1.469 412 I CB -0.930 37.055 38.000 -0.025 0.000 1.098 412 I HN 0.729 nan 8.210 nan 0.000 0.436 413 G N 0.994 109.835 108.800 0.067 0.000 2.408 413 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 413 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 413 G C 1.718 176.657 174.900 0.065 0.000 1.150 413 G CA 0.821 45.951 45.100 0.050 0.000 0.776 413 G HN 0.476 nan 8.290 nan 0.000 0.542 414 K N -0.627 119.817 120.400 0.072 0.000 2.097 414 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 414 K C 2.120 178.756 176.600 0.059 0.000 1.050 414 K CA 0.955 57.273 56.287 0.052 0.000 0.938 414 K CB -0.325 32.203 32.500 0.047 0.000 0.718 414 K HN 0.376 nan 8.250 nan 0.000 0.442 415 Y N 0.961 121.257 120.300 -0.007 0.000 2.114 415 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 415 Y C 2.044 177.913 175.900 -0.051 0.000 1.143 415 Y CA 1.905 59.992 58.100 -0.021 0.000 1.135 415 Y CB -0.478 38.011 38.460 0.049 0.000 0.980 415 Y HN 0.146 nan 8.280 nan 0.000 0.499 416 A N 0.464 123.360 122.820 0.127 0.000 1.883 416 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 416 A C 2.306 179.872 177.584 -0.029 0.000 1.186 416 A CA 2.163 54.247 52.037 0.078 0.000 0.624 416 A CB -0.845 18.290 19.000 0.224 0.000 0.822 416 A HN 0.553 nan 8.150 nan 0.000 0.444 417 K N -0.396 119.996 120.400 -0.013 0.000 2.148 417 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 417 K C 1.968 178.509 176.600 -0.098 0.000 1.050 417 K CA 1.300 57.576 56.287 -0.017 0.000 0.942 417 K CB -0.109 32.386 32.500 -0.007 0.000 0.724 417 K HN 0.437 nan 8.250 nan 0.000 0.446 418 S N 0.410 115.999 115.700 -0.184 0.000 2.453 418 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 418 S C 1.550 175.953 174.600 -0.328 0.000 1.005 418 S CA 0.994 59.058 58.200 -0.226 0.000 0.949 418 S CB 0.051 63.111 63.200 -0.233 0.000 0.774 418 S HN 0.408 nan 8.310 nan 0.000 0.510 419 E N -0.352 119.536 120.200 -0.520 0.000 2.201 419 E HA 0.107 4.457 4.350 -0.001 0.000 0.193 419 E C 0.616 176.897 176.600 -0.532 0.000 0.957 419 E CA 0.495 56.488 56.400 -0.679 0.000 0.858 419 E CB 0.124 29.142 29.700 -1.136 0.000 0.816 419 E HN 0.455 nan 8.360 nan 0.000 0.475 420 F N 0.060 119.964 119.950 -0.076 0.000 2.721 420 F HA 0.271 4.797 4.527 -0.002 0.000 0.301 420 F C 0.286 176.067 175.800 -0.031 0.000 1.096 420 F CA -0.133 57.847 58.000 -0.032 0.000 1.308 420 F CB 0.753 39.745 39.000 -0.014 0.000 1.086 420 F HN -0.106 nan 8.300 nan 0.000 0.587 421 D N 0.464 120.910 120.400 0.077 0.000 2.656 421 D HA 0.223 4.863 4.640 -0.001 0.000 0.303 421 D C -0.228 176.069 176.300 -0.006 0.000 1.199 421 D CA -0.146 53.878 54.000 0.039 0.000 0.797 421 D CB 0.233 41.053 40.800 0.033 0.000 1.170 421 D HN -0.156 nan 8.370 nan 0.000 0.509 422 K N 0.000 120.394 120.400 -0.011 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 422 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 422 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543