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 3hhz_1_K 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 GLSSKSPYSS 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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 0.458 120.370 119.914 -0.003 0.000 2.635 3 V HA 0.245 4.366 4.120 0.000 0.000 0.233 3 V C 0.925 177.017 176.094 -0.003 0.000 1.097 3 V CA 0.757 63.056 62.300 -0.003 0.000 1.134 3 V CB -0.094 31.727 31.823 -0.003 0.000 0.841 3 V HN 0.570 nan 8.190 nan 0.000 0.496 4 T N 1.851 116.404 114.554 -0.002 0.000 2.767 4 T HA 0.606 4.956 4.350 0.000 0.000 0.284 4 T C -0.637 174.062 174.700 -0.002 0.000 0.973 4 T CA -0.089 62.010 62.100 -0.002 0.000 0.996 4 T CB 1.790 70.657 68.868 -0.002 0.000 0.927 4 T HN 0.023 nan 8.240 nan 0.000 0.456 5 V N 5.837 125.750 119.914 -0.002 0.000 2.326 5 V HA 0.413 4.533 4.120 0.000 0.000 0.281 5 V C 0.192 176.285 176.094 -0.001 0.000 1.015 5 V CA -0.979 61.320 62.300 -0.002 0.000 0.823 5 V CB 0.943 32.765 31.823 -0.002 0.000 1.009 5 V HN 0.787 nan 8.190 nan 0.000 0.436 6 K N 3.982 124.381 120.400 -0.001 0.000 2.123 6 K HA 0.631 4.952 4.320 0.000 0.000 0.248 6 K C -0.399 176.200 176.600 -0.001 0.000 0.969 6 K CA -1.092 55.194 56.287 -0.001 0.000 0.882 6 K CB 2.214 34.713 32.500 -0.001 0.000 1.080 6 K HN 0.441 nan 8.250 nan 0.000 0.441 7 R N 1.924 122.423 120.500 -0.001 0.000 2.248 7 R HA 0.097 4.437 4.340 0.000 0.000 0.328 7 R C 1.209 177.509 176.300 -0.000 0.000 1.067 7 R CA -0.205 55.895 56.100 -0.000 0.000 0.924 7 R CB -0.186 30.114 30.300 -0.000 0.000 1.013 7 R HN 0.832 nan 8.270 nan 0.000 0.454 8 I N 3.842 124.412 120.570 -0.000 0.000 2.226 8 I HA -0.169 4.001 4.170 0.000 0.000 0.245 8 I C 1.517 177.634 176.117 -0.000 0.000 1.100 8 I CA 1.352 62.652 61.300 -0.000 0.000 1.374 8 I CB -0.390 37.610 38.000 -0.000 0.000 1.057 8 I HN 0.644 nan 8.210 nan 0.000 0.413 9 I N 1.990 122.560 120.570 -0.000 0.000 2.361 9 I HA -0.205 3.965 4.170 0.000 0.000 0.251 9 I C 1.124 177.241 176.117 -0.000 0.000 1.133 9 I CA 2.177 63.477 61.300 -0.000 0.000 1.413 9 I CB -0.748 37.252 38.000 0.000 0.000 1.073 9 I HN 0.666 nan 8.210 nan 0.000 0.424 10 D N -2.318 118.082 120.400 -0.000 0.000 2.556 10 D HA 0.008 4.648 4.640 0.000 0.000 0.237 10 D C 0.750 177.050 176.300 -0.000 0.000 1.296 10 D CA -0.176 53.824 54.000 -0.000 0.000 0.807 10 D CB -0.432 40.368 40.800 -0.000 0.000 1.084 10 D HN 0.034 nan 8.370 nan 0.000 0.510 11 N N 0.072 118.771 118.700 -0.000 0.000 2.857 11 N HA -0.181 4.559 4.740 0.000 0.000 0.242 11 N C -0.300 175.209 175.510 -0.001 0.000 0.983 11 N CA 1.648 54.698 53.050 -0.001 0.000 0.934 11 N CB -1.772 36.715 38.487 -0.001 0.000 1.115 11 N HN 0.704 nan 8.380 nan 0.000 0.593 12 T N -1.787 112.767 114.554 -0.001 0.000 2.926 12 T HA 0.468 4.818 4.350 0.000 0.000 0.307 12 T C 0.963 175.662 174.700 -0.001 0.000 1.059 12 T CA -0.454 61.646 62.100 -0.001 0.000 1.122 12 T CB 1.428 70.296 68.868 -0.000 0.000 0.972 12 T HN 0.060 nan 8.240 nan 0.000 0.545 13 V N 2.251 122.164 119.914 -0.001 0.000 3.083 13 V HA 0.534 4.654 4.120 0.000 0.000 0.306 13 V C 0.234 176.328 176.094 -0.001 0.000 1.077 13 V CA -1.048 61.251 62.300 -0.001 0.000 1.073 13 V CB 0.606 32.429 31.823 -0.001 0.000 1.081 13 V HN 0.796 nan 8.190 nan 0.000 0.474 14 I N 1.308 121.878 120.570 -0.001 0.000 2.644 14 I HA 0.331 4.501 4.170 0.000 0.000 0.291 14 I C -0.619 175.498 176.117 -0.001 0.000 1.180 14 I CA -0.522 60.778 61.300 -0.001 0.000 1.040 14 I CB 2.259 40.259 38.000 -0.001 0.000 1.255 14 I HN 0.351 nan 8.210 nan 0.000 0.422 15 V N 7.922 127.835 119.914 -0.002 0.000 2.239 15 V HA 0.279 4.400 4.120 0.000 0.000 0.267 15 V C -2.046 174.047 176.094 -0.002 0.000 1.056 15 V CA -1.387 60.912 62.300 -0.002 0.000 0.830 15 V CB 0.849 32.671 31.823 -0.002 0.000 1.090 15 V HN 0.522 nan 8.190 nan 0.000 0.459 16 P HA 0.224 nan 4.420 nan 0.000 0.266 16 P C -0.605 176.693 177.300 -0.003 0.000 1.215 16 P CA 0.113 63.212 63.100 -0.003 0.000 0.763 16 P CB 0.543 32.242 31.700 -0.003 0.000 0.806 17 K N 3.581 123.979 120.400 -0.003 0.000 2.443 17 K HA 0.787 5.108 4.320 0.000 0.000 0.251 17 K C -0.608 175.990 176.600 -0.004 0.000 0.972 17 K CA -1.198 55.087 56.287 -0.003 0.000 0.833 17 K CB 2.047 34.545 32.500 -0.003 0.000 1.317 17 K HN 0.405 nan 8.250 nan 0.000 0.441 18 L N -2.223 118.998 121.223 -0.004 0.000 2.415 18 L HA 0.632 4.972 4.340 0.000 0.000 0.256 18 L C -2.692 174.176 176.870 -0.004 0.000 1.010 18 L CA -2.161 52.676 54.840 -0.004 0.000 0.826 18 L CB 0.634 42.690 42.059 -0.005 0.000 1.405 18 L HN 0.393 nan 8.230 nan 0.000 0.410 19 P HA 0.208 nan 4.420 nan 0.000 0.264 19 P C -0.508 176.790 177.300 -0.003 0.000 1.179 19 P CA 0.119 63.217 63.100 -0.002 0.000 0.763 19 P CB 0.431 32.130 31.700 -0.002 0.000 0.806 20 A N 2.705 125.523 122.820 -0.003 0.000 2.450 20 A HA 0.229 4.550 4.320 0.000 0.000 0.255 20 A C 0.371 177.954 177.584 -0.003 0.000 1.096 20 A CA -0.169 51.866 52.037 -0.003 0.000 0.778 20 A CB -0.287 18.712 19.000 -0.002 0.000 1.031 20 A HN 0.572 nan 8.150 nan 0.000 0.494 21 N N 2.577 121.275 118.700 -0.004 0.000 2.626 21 N HA 0.166 4.906 4.740 0.000 0.000 0.249 21 N C 0.238 175.746 175.510 -0.003 0.000 1.021 21 N CA -0.267 52.781 53.050 -0.003 0.000 0.886 21 N CB 0.665 39.150 38.487 -0.004 0.000 1.149 21 N HN 0.750 nan 8.380 nan 0.000 0.517 22 E N 0.836 121.034 120.200 -0.002 0.000 3.069 22 E HA 0.013 4.363 4.350 0.000 0.000 0.418 22 E C -0.625 175.973 176.600 -0.002 0.000 0.402 22 E CA -0.228 56.172 56.400 -0.002 0.000 2.494 22 E CB 0.024 29.724 29.700 -0.000 0.000 2.058 22 E HN 0.531 nan 8.360 nan 0.000 0.487 23 D N 1.326 121.725 120.400 -0.002 0.000 3.187 23 D HA -0.082 4.558 4.640 0.000 0.000 0.244 23 D C -2.594 173.702 176.300 -0.007 0.000 1.114 23 D CA -0.107 53.891 54.000 -0.004 0.000 0.920 23 D CB -0.447 40.351 40.800 -0.005 0.000 0.970 23 D HN -0.057 nan 8.370 nan 0.000 0.418 24 P HA 0.342 nan 4.420 nan 0.000 0.276 24 P C -0.042 177.250 177.300 -0.012 0.000 1.261 24 P CA -0.819 62.281 63.100 0.001 0.000 0.800 24 P CB 0.642 32.350 31.700 0.014 0.000 1.066 25 V N -2.494 117.410 119.914 -0.018 0.000 3.036 25 V HA 0.465 4.585 4.120 0.000 0.000 0.308 25 V C -0.009 176.064 176.094 -0.035 0.000 1.070 25 V CA -0.503 61.750 62.300 -0.079 0.000 1.056 25 V CB 0.398 32.104 31.823 -0.195 0.000 1.084 25 V HN 0.407 nan 8.190 nan 0.000 0.471 26 E N 0.749 120.888 120.200 -0.101 0.000 2.199 26 E HA 0.506 4.856 4.350 0.000 0.000 0.265 26 E C -1.826 174.720 176.600 -0.091 0.000 0.882 26 E CA -0.463 55.924 56.400 -0.021 0.000 0.759 26 E CB 2.009 31.701 29.700 -0.015 0.000 1.148 26 E HN 0.728 nan 8.360 nan 0.000 0.412 27 Y N 2.747 123.029 120.300 -0.031 0.000 2.334 27 Y HA 0.192 4.742 4.550 0.001 0.000 0.328 27 Y C -1.292 174.613 175.900 0.009 0.000 1.130 27 Y CA -2.164 55.938 58.100 0.005 0.000 1.163 27 Y CB 1.013 39.498 38.460 0.042 0.000 1.207 27 Y HN 0.486 nan 8.280 nan 0.000 0.471 28 P HA -0.171 nan 4.420 nan 0.000 0.228 28 P C 0.699 177.887 177.300 -0.187 0.000 1.151 28 P CA 1.485 64.563 63.100 -0.036 0.000 0.770 28 P CB 0.164 31.911 31.700 0.078 0.000 0.786 29 A N 0.600 123.481 122.820 0.101 0.000 1.898 29 A HA -0.124 4.196 4.320 0.000 0.000 0.214 29 A C 2.045 179.693 177.584 0.107 0.000 1.183 29 A CA 1.367 53.510 52.037 0.176 0.000 0.622 29 A CB -0.997 18.191 19.000 0.314 0.000 0.824 29 A HN 0.038 nan 8.150 nan 0.000 0.444 30 D N -1.158 119.293 120.400 0.085 0.000 2.123 30 D HA -0.208 4.433 4.640 0.000 0.000 0.196 30 D C 1.643 177.918 176.300 -0.042 0.000 0.992 30 D CA 1.721 55.743 54.000 0.038 0.000 0.833 30 D CB -0.510 40.322 40.800 0.054 0.000 0.954 30 D HN 0.589 nan 8.370 nan 0.000 0.455 31 Y N 0.898 121.043 120.300 -0.258 0.000 2.102 31 Y HA -0.257 4.293 4.550 0.001 0.000 0.280 31 Y C 1.166 176.804 175.900 -0.437 0.000 1.178 31 Y CA 1.385 59.218 58.100 -0.445 0.000 1.146 31 Y CB -0.450 37.555 38.460 -0.759 0.000 0.968 31 Y HN -0.173 nan 8.280 nan 0.000 0.504 32 F N 1.106 121.075 119.950 0.032 0.000 2.859 32 F HA 0.225 4.752 4.527 0.000 0.000 0.315 32 F C 1.356 177.145 175.800 -0.019 0.000 1.207 32 F CA 0.259 58.258 58.000 -0.002 0.000 1.370 32 F CB -0.360 38.669 39.000 0.047 0.000 1.314 32 F HN 0.042 nan 8.300 nan 0.000 0.555 33 R N -0.111 120.402 120.500 0.022 0.000 2.551 33 R HA 0.059 4.399 4.340 0.000 0.000 0.202 33 R C 2.096 178.358 176.300 -0.064 0.000 0.861 33 R CA 0.196 56.301 56.100 0.008 0.000 1.018 33 R CB 0.181 30.485 30.300 0.007 0.000 1.435 33 R HN 0.245 nan 8.270 nan 0.000 0.659 34 K N -0.188 120.113 120.400 -0.166 0.000 2.305 34 K HA 0.153 4.473 4.320 0.000 0.000 0.199 34 K C 0.600 177.057 176.600 -0.239 0.000 1.047 34 K CA 0.647 56.813 56.287 -0.201 0.000 0.976 34 K CB 0.548 32.900 32.500 -0.245 0.000 0.765 34 K HN -0.073 nan 8.250 nan 0.000 0.474 35 S N -0.575 114.941 115.700 -0.308 0.000 2.588 35 S HA 0.463 4.933 4.470 0.000 0.000 0.275 35 S C -1.048 173.569 174.600 0.029 0.000 1.130 35 S CA -0.860 57.205 58.200 -0.225 0.000 0.855 35 S CB 1.813 64.741 63.200 -0.454 0.000 1.116 35 S HN 0.133 nan 8.310 nan 0.000 0.472 36 K N 1.364 121.812 120.400 0.080 0.000 2.469 36 K HA 0.311 4.631 4.320 0.000 0.000 0.204 36 K C -0.763 175.910 176.600 0.121 0.000 1.047 36 K CA -0.047 56.328 56.287 0.146 0.000 1.072 36 K CB 0.747 33.281 32.500 0.057 0.000 0.863 36 K HN 0.699 nan 8.250 nan 0.000 0.530 37 E N 0.300 120.576 120.200 0.126 0.000 2.291 37 E HA 0.287 4.637 4.350 0.000 0.000 0.276 37 E C -0.916 175.731 176.600 0.078 0.000 0.896 37 E CA -0.592 55.844 56.400 0.060 0.000 0.774 37 E CB 1.430 31.130 29.700 -0.000 0.000 1.227 37 E HN -0.060 nan 8.360 nan 0.000 0.413 38 I N 3.481 124.035 120.570 -0.026 0.000 2.281 38 I HA 0.224 4.394 4.170 0.000 0.000 0.293 38 I C -2.182 173.838 176.117 -0.161 0.000 1.085 38 I CA -2.160 59.067 61.300 -0.121 0.000 1.257 38 I CB 0.406 38.145 38.000 -0.436 0.000 1.430 38 I HN 0.261 nan 8.210 nan 0.000 0.489 39 P HA 0.105 nan 4.420 nan 0.000 0.275 39 P C -0.732 176.267 177.300 -0.501 0.000 1.276 39 P CA -0.189 62.703 63.100 -0.347 0.000 0.782 39 P CB 0.625 32.082 31.700 -0.405 0.000 0.851 40 L N 5.833 126.820 121.223 -0.393 0.000 2.276 40 L HA 0.368 4.709 4.340 0.000 0.000 0.286 40 L C -1.129 175.570 176.870 -0.286 0.000 1.024 40 L CA -0.827 53.840 54.840 -0.288 0.000 0.826 40 L CB 0.422 42.423 42.059 -0.096 0.000 1.211 40 L HN 0.313 nan 8.230 nan 0.000 0.422 41 Y N 5.775 126.048 120.300 -0.045 0.000 2.636 41 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 41 Y C 0.734 176.588 175.900 -0.077 0.000 1.169 41 Y CA -0.877 57.184 58.100 -0.064 0.000 1.498 41 Y CB -0.373 38.064 38.460 -0.039 0.000 1.362 41 Y HN 0.414 nan 8.280 nan 0.000 0.494 42 I N 3.354 123.915 120.570 -0.014 0.000 2.752 42 I HA -0.120 4.050 4.170 0.000 0.000 0.286 42 I C 0.358 176.476 176.117 0.000 0.000 1.180 42 I CA 0.237 61.492 61.300 -0.075 0.000 1.404 42 I CB -0.186 37.647 38.000 -0.278 0.000 1.389 42 I HN 0.475 nan 8.210 nan 0.000 0.549 43 N N 3.870 122.587 118.700 0.028 0.000 2.307 43 N HA 0.011 4.751 4.740 0.000 0.000 0.230 43 N C 0.177 175.699 175.510 0.021 0.000 1.297 43 N CA 0.023 53.086 53.050 0.022 0.000 0.884 43 N CB 0.104 38.602 38.487 0.018 0.000 1.115 43 N HN 0.714 nan 8.380 nan 0.000 0.436 44 T N -1.728 112.829 114.554 0.005 0.000 2.298 44 T HA -0.154 4.196 4.350 0.000 0.000 0.188 44 T C -0.124 174.594 174.700 0.032 0.000 1.147 44 T CA -0.080 62.025 62.100 0.008 0.000 2.896 44 T CB -1.391 67.475 68.868 -0.002 0.000 0.898 44 T HN 0.386 nan 8.240 nan 0.000 0.347 45 T N 4.476 119.047 114.554 0.028 0.000 3.474 45 T HA 0.299 4.650 4.350 0.000 0.000 0.270 45 T C 0.181 174.905 174.700 0.042 0.000 1.079 45 T CA -0.512 61.616 62.100 0.046 0.000 1.110 45 T CB -0.308 68.585 68.868 0.041 0.000 1.087 45 T HN 0.517 nan 8.240 nan 0.000 0.784 46 K N 2.068 122.497 120.400 0.048 0.000 2.604 46 K HA 0.568 4.889 4.320 0.000 0.000 0.247 46 K C -0.086 176.543 176.600 0.048 0.000 0.956 46 K CA -0.229 56.083 56.287 0.042 0.000 0.896 46 K CB 1.509 34.031 32.500 0.036 0.000 1.131 46 K HN 0.422 nan 8.250 nan 0.000 0.440 47 S N 1.922 117.647 115.700 0.041 0.000 3.918 47 S HA -0.157 4.314 4.470 0.000 0.000 0.653 47 S C -0.262 174.367 174.600 0.049 0.000 1.661 47 S CA 0.086 58.309 58.200 0.039 0.000 1.805 47 S CB -0.334 62.888 63.200 0.038 0.000 0.331 47 S HN 0.412 nan 8.310 nan 0.000 1.611 48 L N 1.127 122.376 121.223 0.044 0.000 2.664 48 L HA 0.223 4.563 4.340 0.000 0.000 0.198 48 L C 2.548 179.452 176.870 0.056 0.000 1.057 48 L CA 1.539 56.417 54.840 0.062 0.000 0.871 48 L CB -1.748 40.338 42.059 0.045 0.000 1.364 48 L HN 1.004 nan 8.230 nan 0.000 0.483 49 S N -1.112 114.602 115.700 0.024 0.000 2.522 49 S HA -0.077 4.394 4.470 0.000 0.000 0.227 49 S C 1.203 175.783 174.600 -0.033 0.000 0.986 49 S CA 0.940 59.136 58.200 -0.007 0.000 0.929 49 S CB -0.108 63.086 63.200 -0.011 0.000 0.769 49 S HN 0.274 nan 8.310 nan 0.000 0.529 50 D N 1.745 122.139 120.400 -0.009 0.000 2.149 50 D HA 0.173 4.813 4.640 0.000 0.000 0.206 50 D C 1.837 178.131 176.300 -0.011 0.000 0.967 50 D CA 0.643 54.640 54.000 -0.006 0.000 0.848 50 D CB -0.286 40.537 40.800 0.037 0.000 0.998 50 D HN 0.264 nan 8.370 nan 0.000 0.474 51 L N 0.520 121.741 121.223 -0.003 0.000 2.042 51 L HA -0.185 4.156 4.340 0.000 0.000 0.210 51 L C 2.502 179.270 176.870 -0.170 0.000 1.076 51 L CA 1.118 55.937 54.840 -0.037 0.000 0.749 51 L CB -0.346 41.751 42.059 0.064 0.000 0.893 51 L HN 0.021 nan 8.230 nan 0.000 0.432 52 R N 0.135 120.476 120.500 -0.264 0.000 2.113 52 R HA -0.210 4.130 4.340 0.000 0.000 0.244 52 R C 2.178 178.328 176.300 -0.250 0.000 1.142 52 R CA 1.874 57.702 56.100 -0.453 0.000 0.953 52 R CB -0.674 29.433 30.300 -0.321 0.000 0.860 52 R HN 0.442 nan 8.270 nan 0.000 0.438 53 G N -0.300 108.401 108.800 -0.165 0.000 2.511 53 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 53 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 53 G C 1.120 175.959 174.900 -0.102 0.000 1.218 53 G CA 1.003 46.022 45.100 -0.135 0.000 0.788 53 G HN 0.395 nan 8.290 nan 0.000 0.560 54 Y N 0.511 120.701 120.300 -0.183 0.000 2.256 54 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 54 Y C 3.040 178.856 175.900 -0.141 0.000 1.155 54 Y CA 0.966 58.921 58.100 -0.242 0.000 1.203 54 Y CB -0.280 37.788 38.460 -0.653 0.000 0.980 54 Y HN 0.051 nan 8.280 nan 0.000 0.530 55 V N -1.469 118.454 119.914 0.015 0.000 2.255 55 V HA -0.309 3.811 4.120 0.000 0.000 0.243 55 V C 1.914 178.051 176.094 0.072 0.000 1.038 55 V CA 1.907 64.239 62.300 0.054 0.000 1.008 55 V CB -0.975 30.832 31.823 -0.027 0.000 0.645 55 V HN 0.391 nan 8.190 nan 0.000 0.449 56 Y N 0.708 120.951 120.300 -0.095 0.000 2.151 56 Y HA -0.345 4.206 4.550 0.001 0.000 0.284 56 Y C 2.729 178.615 175.900 -0.023 0.000 1.166 56 Y CA 2.276 60.335 58.100 -0.068 0.000 1.163 56 Y CB -0.097 38.305 38.460 -0.096 0.000 0.974 56 Y HN 0.305 nan 8.280 nan 0.000 0.511 57 Q N -0.877 118.975 119.800 0.086 0.000 2.020 57 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 57 Q C 2.553 178.573 176.000 0.035 0.000 0.982 57 Q CA 1.387 57.206 55.803 0.026 0.000 0.838 57 Q CB -0.683 28.048 28.738 -0.012 0.000 0.899 57 Q HN 0.648 nan 8.270 nan 0.000 0.423 58 G N 0.914 109.778 108.800 0.108 0.000 2.440 58 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 58 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 58 G C 1.413 176.387 174.900 0.123 0.000 1.154 58 G CA 0.543 45.734 45.100 0.153 0.000 0.767 58 G HN 0.197 nan 8.290 nan 0.000 0.552 59 L N 0.256 121.538 121.223 0.099 0.000 2.129 59 L HA -0.047 4.293 4.340 0.000 0.000 0.212 59 L C 0.885 177.761 176.870 0.010 0.000 1.087 59 L CA 0.797 55.693 54.840 0.093 0.000 0.757 59 L CB -0.213 41.880 42.059 0.056 0.000 0.896 59 L HN 0.078 nan 8.230 nan 0.000 0.434 60 K N 1.490 121.850 120.400 -0.066 0.000 2.338 60 K HA 0.189 4.509 4.320 0.000 0.000 0.290 60 K C 0.662 177.247 176.600 -0.025 0.000 1.069 60 K CA 0.715 56.951 56.287 -0.086 0.000 0.941 60 K CB 0.574 32.996 32.500 -0.129 0.000 1.023 60 K HN 0.397 nan 8.250 nan 0.000 0.477 61 S N 1.650 117.336 115.700 -0.024 0.000 3.443 61 S HA -0.268 4.202 4.470 0.000 0.000 0.635 61 S C 1.044 175.666 174.600 0.036 0.000 2.555 61 S CA 0.794 58.993 58.200 -0.002 0.000 2.778 61 S CB -1.650 61.544 63.200 -0.010 0.000 0.331 61 S HN 1.377 nan 8.310 nan 0.000 1.765 62 G N 1.632 110.452 108.800 0.034 0.000 2.648 62 G HA2 -0.165 3.795 3.960 0.000 0.000 0.357 62 G HA3 -0.165 3.795 3.960 0.000 0.000 0.357 62 G C -0.061 174.887 174.900 0.079 0.000 1.342 62 G CA 1.939 47.070 45.100 0.051 0.000 0.978 62 G HN 2.556 nan 8.290 nan 0.000 0.532 63 N N -2.040 116.719 118.700 0.098 0.000 2.336 63 N HA 0.501 5.241 4.740 0.000 0.000 0.290 63 N C -0.870 174.731 175.510 0.151 0.000 1.058 63 N CA -0.257 52.876 53.050 0.137 0.000 0.865 63 N CB 2.375 40.930 38.487 0.115 0.000 1.581 63 N HN 1.012 nan 8.380 nan 0.000 0.480 64 V N 1.549 121.588 119.914 0.208 0.000 2.509 64 V HA 0.521 4.642 4.120 0.000 0.000 0.284 64 V C 0.011 176.150 176.094 0.074 0.000 1.047 64 V CA -0.260 62.158 62.300 0.196 0.000 0.952 64 V CB 1.178 33.148 31.823 0.245 0.000 0.988 64 V HN 0.849 nan 8.190 nan 0.000 0.469 65 S N 6.742 122.415 115.700 -0.045 0.000 2.564 65 S HA 0.273 4.743 4.470 0.000 0.000 0.278 65 S C 1.385 175.810 174.600 -0.293 0.000 1.333 65 S CA -0.608 57.462 58.200 -0.218 0.000 1.048 65 S CB 0.909 63.861 63.200 -0.412 0.000 0.900 65 S HN 0.668 nan 8.310 nan 0.000 0.505 66 I N 2.645 122.994 120.570 -0.369 0.000 2.423 66 I HA -0.161 4.010 4.170 0.000 0.000 0.254 66 I C 1.798 177.733 176.117 -0.304 0.000 1.151 66 I CA 1.120 62.111 61.300 -0.515 0.000 1.421 66 I CB -1.373 36.353 38.000 -0.456 0.000 1.079 66 I HN 0.590 nan 8.210 nan 0.000 0.431 67 I N 1.149 121.580 120.570 -0.231 0.000 2.142 67 I HA -0.272 3.898 4.170 0.000 0.000 0.240 67 I C 2.611 178.701 176.117 -0.046 0.000 1.078 67 I CA 1.701 62.913 61.300 -0.146 0.000 1.343 67 I CB -1.743 36.145 38.000 -0.187 0.000 1.046 67 I HN 0.312 nan 8.210 nan 0.000 0.405 68 H N 0.510 119.518 119.070 -0.104 0.000 2.265 68 H HA -0.149 4.407 4.556 0.000 0.000 0.295 68 H C 2.468 177.799 175.328 0.005 0.000 1.084 68 H CA 1.659 57.675 56.048 -0.052 0.000 1.261 68 H CB -0.029 29.701 29.762 -0.053 0.000 1.360 68 H HN 0.065 nan 8.280 nan 0.000 0.487 69 V N 1.293 121.252 119.914 0.075 0.000 2.231 69 V HA -0.334 3.787 4.120 0.000 0.000 0.248 69 V C 2.178 178.360 176.094 0.147 0.000 1.054 69 V CA 1.970 64.308 62.300 0.063 0.000 1.015 69 V CB -0.538 31.136 31.823 -0.248 0.000 0.638 69 V HN 0.526 nan 8.190 nan 0.000 0.444 70 N N 0.425 119.165 118.700 0.067 0.000 2.037 70 N HA -0.183 4.558 4.740 0.000 0.000 0.196 70 N C 2.069 177.672 175.510 0.156 0.000 1.034 70 N CA 2.159 55.292 53.050 0.138 0.000 0.861 70 N CB -0.432 38.108 38.487 0.088 0.000 1.039 70 N HN 0.512 nan 8.380 nan 0.000 0.427 71 S N 0.187 115.971 115.700 0.140 0.000 2.374 71 S HA -0.192 4.279 4.470 0.000 0.000 0.227 71 S C 1.836 176.554 174.600 0.196 0.000 1.037 71 S CA 1.002 59.293 58.200 0.151 0.000 1.024 71 S CB -0.629 62.652 63.200 0.136 0.000 0.861 71 S HN 0.522 nan 8.310 nan 0.000 0.456 72 Y N 1.832 122.183 120.300 0.086 0.000 2.224 72 Y HA -0.091 4.460 4.550 0.000 0.000 0.289 72 Y C 1.948 177.905 175.900 0.095 0.000 1.146 72 Y CA 1.105 59.248 58.100 0.072 0.000 1.182 72 Y CB -0.191 38.307 38.460 0.064 0.000 0.983 72 Y HN 0.128 nan 8.280 nan 0.000 0.524 73 L N -0.879 120.325 121.223 -0.031 0.000 2.093 73 L HA -0.221 4.119 4.340 0.000 0.000 0.208 73 L C 2.309 179.214 176.870 0.059 0.000 1.085 73 L CA 1.647 56.452 54.840 -0.059 0.000 0.755 73 L CB -0.744 41.403 42.059 0.147 0.000 0.904 73 L HN 0.361 nan 8.230 nan 0.000 0.435 74 Y N 0.490 120.759 120.300 -0.051 0.000 2.200 74 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 74 Y C 2.351 178.112 175.900 -0.233 0.000 1.137 74 Y CA 1.466 59.391 58.100 -0.292 0.000 1.163 74 Y CB -0.381 37.798 38.460 -0.469 0.000 0.988 74 Y HN 0.087 nan 8.280 nan 0.000 0.518 75 G N 0.136 108.765 108.800 -0.286 0.000 2.476 75 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 75 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 75 G C 1.742 176.477 174.900 -0.276 0.000 1.164 75 G CA 1.139 46.064 45.100 -0.290 0.000 0.768 75 G HN 0.591 nan 8.290 nan 0.000 0.560 76 A N 0.262 122.908 122.820 -0.290 0.000 1.897 76 A HA 0.236 4.556 4.320 0.000 0.000 0.215 76 A C 2.227 179.752 177.584 -0.098 0.000 1.181 76 A CA 1.034 52.925 52.037 -0.243 0.000 0.620 76 A CB -0.251 18.416 19.000 -0.556 0.000 0.821 76 A HN 0.353 nan 8.150 nan 0.000 0.443 77 L N -0.887 120.318 121.223 -0.030 0.000 2.611 77 L HA 0.142 4.482 4.340 0.000 0.000 0.229 77 L C 1.638 178.560 176.870 0.088 0.000 1.137 77 L CA 0.098 54.996 54.840 0.097 0.000 0.901 77 L CB -0.187 42.001 42.059 0.215 0.000 1.098 77 L HN 0.245 nan 8.230 nan 0.000 0.456 78 K N 1.791 122.121 120.400 -0.117 0.000 2.699 78 K HA -0.112 4.208 4.320 0.000 0.000 0.197 78 K C 0.234 176.775 176.600 -0.099 0.000 1.017 78 K CA 0.082 56.239 56.287 -0.217 0.000 1.006 78 K CB -0.315 31.902 32.500 -0.473 0.000 0.819 78 K HN 0.393 nan 8.250 nan 0.000 0.493 79 D N 1.006 121.369 120.400 -0.062 0.000 2.346 79 D HA -0.113 4.527 4.640 0.000 0.000 0.267 79 D C 0.271 176.512 176.300 -0.098 0.000 1.320 79 D CA 0.030 53.998 54.000 -0.053 0.000 0.951 79 D CB 0.543 41.340 40.800 -0.004 0.000 1.079 79 D HN 0.199 nan 8.370 nan 0.000 0.509 80 I N 2.806 123.333 120.570 -0.072 0.000 3.309 80 I HA -0.033 4.138 4.170 0.000 0.000 0.287 80 I C 0.464 176.534 176.117 -0.079 0.000 1.221 80 I CA -0.303 60.949 61.300 -0.081 0.000 1.575 80 I CB -0.461 37.514 38.000 -0.041 0.000 1.254 80 I HN 0.161 nan 8.210 nan 0.000 0.600 81 R N 2.180 122.616 120.500 -0.106 0.000 2.500 81 R HA 0.602 4.943 4.340 0.000 0.000 0.275 81 R C -0.294 175.864 176.300 -0.236 0.000 1.051 81 R CA 0.266 56.295 56.100 -0.117 0.000 1.088 81 R CB 1.377 31.647 30.300 -0.050 0.000 1.063 81 R HN 0.500 nan 8.270 nan 0.000 0.511 82 G N 2.950 111.515 108.800 -0.390 0.000 3.084 82 G HA2 -0.117 3.844 3.960 0.000 0.000 0.543 82 G HA3 -0.117 3.844 3.960 0.000 0.000 0.543 82 G C -1.248 173.443 174.900 -0.350 0.000 1.239 82 G CA -0.775 43.747 45.100 -0.963 0.000 1.190 82 G HN 0.558 nan 8.290 nan 0.000 0.549 83 K N 3.136 123.522 120.400 -0.022 0.000 2.285 83 K HA 0.666 4.987 4.320 0.000 0.000 0.286 83 K C 0.460 177.279 176.600 0.366 0.000 1.072 83 K CA -0.999 55.393 56.287 0.175 0.000 0.913 83 K CB 1.713 34.279 32.500 0.110 0.000 1.067 83 K HN 0.205 nan 8.250 nan 0.000 0.479 84 L N 3.764 125.150 121.223 0.272 0.000 2.433 84 L HA 0.005 4.345 4.340 0.000 0.000 0.275 84 L C 0.572 177.477 176.870 0.058 0.000 1.128 84 L CA 0.599 55.534 54.840 0.157 0.000 0.875 84 L CB 0.662 42.818 42.059 0.161 0.000 1.171 84 L HN 0.891 nan 8.230 nan 0.000 0.463 85 D N 2.175 122.563 120.400 -0.019 0.000 2.249 85 D HA 0.008 4.649 4.640 0.000 0.000 0.205 85 D C 0.521 176.794 176.300 -0.044 0.000 0.962 85 D CA 1.220 55.200 54.000 -0.034 0.000 0.860 85 D CB 0.665 41.424 40.800 -0.070 0.000 0.955 85 D HN 0.488 nan 8.370 nan 0.000 0.505 86 K N -0.634 119.724 120.400 -0.070 0.000 2.208 86 K HA 0.330 4.650 4.320 0.000 0.000 0.241 86 K C -1.050 175.541 176.600 -0.016 0.000 1.087 86 K CA -0.929 55.323 56.287 -0.057 0.000 0.883 86 K CB 0.996 33.435 32.500 -0.102 0.000 1.360 86 K HN -0.224 nan 8.250 nan 0.000 0.496 87 D N -0.481 119.921 120.400 0.003 0.000 2.377 87 D HA 0.228 4.868 4.640 0.000 0.000 0.245 87 D C -1.188 175.191 176.300 0.132 0.000 1.196 87 D CA 0.317 54.354 54.000 0.061 0.000 0.962 87 D CB 0.497 41.325 40.800 0.046 0.000 1.127 87 D HN 0.207 nan 8.370 nan 0.000 0.471 88 W N 0.901 122.164 121.300 -0.062 0.000 3.326 88 W HA 0.465 5.125 4.660 0.000 0.000 0.333 88 W C -1.366 175.109 176.519 -0.074 0.000 1.108 88 W CA -0.785 56.511 57.345 -0.082 0.000 1.245 88 W CB 0.773 30.177 29.460 -0.094 0.000 1.331 88 W HN 0.136 nan 8.180 nan 0.000 0.464 89 S N 3.109 118.928 115.700 0.199 0.000 2.552 89 S HA 0.784 5.254 4.470 0.000 0.000 0.272 89 S C -1.389 173.200 174.600 -0.017 0.000 1.150 89 S CA -0.209 57.980 58.200 -0.018 0.000 0.849 89 S CB 1.127 64.326 63.200 -0.001 0.000 1.113 89 S HN 0.803 nan 8.310 nan 0.000 0.458 90 S N 1.559 117.208 115.700 -0.086 0.000 2.562 90 S HA 0.668 5.138 4.470 0.000 0.000 0.274 90 S C -0.518 174.064 174.600 -0.031 0.000 1.160 90 S CA -0.685 57.443 58.200 -0.119 0.000 0.933 90 S CB 0.381 63.579 63.200 -0.004 0.000 1.100 90 S HN 1.246 nan 8.310 nan 0.000 0.468 91 F N 1.214 121.156 119.950 -0.013 0.000 3.069 91 F HA -0.159 4.368 4.527 0.000 0.000 0.285 91 F C 1.742 177.505 175.800 -0.062 0.000 0.827 91 F CA 1.326 59.321 58.000 -0.008 0.000 1.108 91 F CB -1.715 37.289 39.000 0.007 0.000 1.252 91 F HN 1.619 nan 8.300 nan 0.000 0.483 92 G N -0.871 107.950 108.800 0.035 0.000 2.358 92 G HA2 -0.328 3.632 3.960 0.000 0.000 0.224 92 G HA3 -0.328 3.632 3.960 0.000 0.000 0.224 92 G C 0.198 175.078 174.900 -0.033 0.000 1.073 92 G CA -0.230 44.877 45.100 0.012 0.000 0.635 92 G HN 0.375 nan 8.290 nan 0.000 0.509 93 I N 2.846 123.363 120.570 -0.088 0.000 2.886 93 I HA 0.050 4.221 4.170 0.000 0.000 0.293 93 I C 0.635 176.687 176.117 -0.108 0.000 1.157 93 I CA -0.382 60.842 61.300 -0.126 0.000 1.472 93 I CB -1.283 36.566 38.000 -0.253 0.000 1.492 93 I HN 0.206 nan 8.210 nan 0.000 0.652 94 N N 7.539 126.193 118.700 -0.077 0.000 2.431 94 N HA 0.071 4.811 4.740 0.000 0.000 0.265 94 N C 0.775 176.223 175.510 -0.103 0.000 1.184 94 N CA -0.048 52.958 53.050 -0.073 0.000 0.943 94 N CB 1.133 39.600 38.487 -0.033 0.000 1.080 94 N HN 0.529 nan 8.380 nan 0.000 0.477 95 I N 0.419 120.885 120.570 -0.173 0.000 3.877 95 I HA 0.453 4.623 4.170 0.000 0.000 0.332 95 I C 0.349 176.403 176.117 -0.105 0.000 1.525 95 I CA -0.553 60.613 61.300 -0.224 0.000 1.146 95 I CB -0.307 37.388 38.000 -0.507 0.000 1.137 95 I HN 0.428 nan 8.210 nan 0.000 0.424 96 G N 1.441 110.234 108.800 -0.012 0.000 2.307 96 G HA2 0.129 4.089 3.960 0.000 0.000 0.348 96 G HA3 0.129 4.089 3.960 0.000 0.000 0.348 96 G C -1.598 173.355 174.900 0.089 0.000 1.603 96 G CA -0.849 44.290 45.100 0.066 0.000 0.961 96 G HN 0.241 nan 8.290 nan 0.000 0.686 97 K N 0.245 120.690 120.400 0.075 0.000 2.401 97 K HA 0.903 5.224 4.320 0.000 0.000 0.255 97 K C 2.010 178.647 176.600 0.062 0.000 1.062 97 K CA 0.557 56.880 56.287 0.061 0.000 0.999 97 K CB 0.747 33.271 32.500 0.039 0.000 1.415 97 K HN 1.431 nan 8.250 nan 0.000 0.576 98 A N -0.310 122.536 122.820 0.042 0.000 1.865 98 A HA -0.309 4.012 4.320 0.000 0.000 0.244 98 A C 1.703 179.313 177.584 0.043 0.000 1.984 98 A CA 3.223 55.280 52.037 0.034 0.000 0.785 98 A CB -1.613 17.402 19.000 0.025 0.000 0.849 98 A HN 0.738 nan 8.150 nan 0.000 0.501 99 G N -1.274 107.556 108.800 0.050 0.000 2.709 99 G HA2 0.284 4.244 3.960 0.000 0.000 0.197 99 G HA3 0.284 4.244 3.960 0.000 0.000 0.197 99 G C -0.225 174.719 174.900 0.075 0.000 1.111 99 G CA 0.676 45.811 45.100 0.058 0.000 0.716 99 G HN 0.697 nan 8.290 nan 0.000 0.754 100 D N 3.155 123.594 120.400 0.065 0.000 3.941 100 D HA 0.085 4.726 4.640 0.000 0.000 0.225 100 D C 0.726 177.079 176.300 0.090 0.000 1.298 100 D CA 0.559 54.598 54.000 0.064 0.000 0.835 100 D CB -0.726 40.106 40.800 0.054 0.000 1.205 100 D HN 0.298 nan 8.370 nan 0.000 0.644 101 T N 0.428 115.027 114.554 0.075 0.000 2.870 101 T HA 0.448 4.798 4.350 0.000 0.000 0.300 101 T C 0.758 175.503 174.700 0.074 0.000 0.989 101 T CA -1.007 61.141 62.100 0.080 0.000 1.139 101 T CB 0.430 69.321 68.868 0.038 0.000 0.920 101 T HN 0.549 nan 8.240 nan 0.000 0.537 102 I N -0.266 120.374 120.570 0.117 0.000 2.740 102 I HA 0.863 5.033 4.170 0.000 0.000 0.303 102 I C 0.393 176.547 176.117 0.062 0.000 1.044 102 I CA -1.539 59.828 61.300 0.112 0.000 1.064 102 I CB 1.907 40.013 38.000 0.177 0.000 1.249 102 I HN 0.736 nan 8.210 nan 0.000 0.433 103 G N 2.703 111.458 108.800 -0.076 0.000 2.502 103 G HA2 0.378 4.338 3.960 0.000 0.000 0.305 103 G HA3 0.378 4.338 3.960 0.000 0.000 0.305 103 G C 0.356 174.850 174.900 -0.678 0.000 1.190 103 G CA -0.860 44.042 45.100 -0.329 0.000 0.933 103 G HN 0.880 nan 8.290 nan 0.000 0.503 104 I N -0.626 119.231 120.570 -1.188 0.000 3.369 104 I HA 0.152 4.323 4.170 0.000 0.000 0.288 104 I C 0.064 175.629 176.117 -0.920 0.000 1.321 104 I CA 0.355 60.753 61.300 -1.504 0.000 1.358 104 I CB -0.245 36.854 38.000 -1.500 0.000 1.038 104 I HN 0.305 nan 8.210 nan 0.000 0.516 105 F N 0.274 120.059 119.950 -0.275 0.000 2.928 105 F HA 0.262 4.790 4.527 0.000 0.000 0.337 105 F C -0.142 175.605 175.800 -0.090 0.000 1.259 105 F CA -0.685 57.257 58.000 -0.097 0.000 1.267 105 F CB 0.224 39.263 39.000 0.066 0.000 0.986 105 F HN -0.036 nan 8.300 nan 0.000 0.507 106 D N 1.463 121.849 120.400 -0.022 0.000 2.524 106 D HA 0.309 4.949 4.640 0.000 0.000 0.222 106 D C 0.483 176.750 176.300 -0.055 0.000 1.142 106 D CA 0.225 54.203 54.000 -0.037 0.000 0.973 106 D CB 0.399 41.154 40.800 -0.075 0.000 1.025 106 D HN 0.192 nan 8.370 nan 0.000 0.519 107 L N -0.743 120.455 121.223 -0.041 0.000 3.500 107 L HA 0.424 4.765 4.340 0.000 0.000 0.320 107 L C -0.291 176.530 176.870 -0.082 0.000 1.205 107 L CA -0.621 54.167 54.840 -0.087 0.000 1.117 107 L CB -0.095 41.837 42.059 -0.211 0.000 1.542 107 L HN -0.051 nan 8.230 nan 0.000 0.622 108 V N 1.076 120.957 119.914 -0.055 0.000 3.068 108 V HA -0.020 4.100 4.120 0.000 0.000 0.441 108 V C -0.050 175.986 176.094 -0.096 0.000 0.682 108 V CA 0.443 62.705 62.300 -0.063 0.000 1.972 108 V CB -1.177 30.612 31.823 -0.057 0.000 2.455 108 V HN 0.840 nan 8.190 nan 0.000 0.490 109 S N 6.407 122.042 115.700 -0.110 0.000 2.503 109 S HA 0.967 5.438 4.470 0.000 0.000 0.301 109 S C -0.756 173.754 174.600 -0.151 0.000 1.087 109 S CA -0.885 57.208 58.200 -0.179 0.000 1.042 109 S CB 2.593 65.610 63.200 -0.305 0.000 1.043 109 S HN 0.751 nan 8.310 nan 0.000 0.489 110 L N 1.223 122.380 121.223 -0.110 0.000 2.327 110 L HA 0.622 4.962 4.340 0.000 0.000 0.258 110 L C -0.315 176.591 176.870 0.060 0.000 1.024 110 L CA -1.103 53.750 54.840 0.021 0.000 0.825 110 L CB 2.037 44.201 42.059 0.175 0.000 1.386 110 L HN 0.606 nan 8.230 nan 0.000 0.417 111 K N 0.941 121.371 120.400 0.049 0.000 2.211 111 K HA 0.640 4.961 4.320 0.000 0.000 0.275 111 K C -0.380 176.220 176.600 0.001 0.000 1.024 111 K CA -0.441 55.853 56.287 0.012 0.000 0.887 111 K CB 1.926 34.415 32.500 -0.018 0.000 1.084 111 K HN 0.667 nan 8.250 nan 0.000 0.463 112 A N 3.198 126.013 122.820 -0.009 0.000 2.313 112 A HA 0.336 4.656 4.320 0.000 0.000 0.261 112 A C 0.260 177.780 177.584 -0.106 0.000 1.090 112 A CA -0.673 51.308 52.037 -0.094 0.000 0.807 112 A CB 0.037 19.017 19.000 -0.033 0.000 1.055 112 A HN 0.828 nan 8.150 nan 0.000 0.492 113 L N -1.040 120.095 121.223 -0.146 0.000 2.476 113 L HA 0.447 4.787 4.340 0.000 0.000 0.264 113 L C -0.350 176.474 176.870 -0.076 0.000 1.224 113 L CA -0.659 54.116 54.840 -0.110 0.000 0.821 113 L CB -0.088 41.898 42.059 -0.123 0.000 1.101 113 L HN 0.549 nan 8.230 nan 0.000 0.488 114 D N 0.092 120.455 120.400 -0.062 0.000 2.329 114 D HA 0.622 5.263 4.640 0.000 0.000 0.246 114 D C 0.349 176.617 176.300 -0.053 0.000 1.111 114 D CA 0.740 54.710 54.000 -0.050 0.000 0.941 114 D CB 1.504 42.281 40.800 -0.039 0.000 1.169 114 D HN 0.975 nan 8.370 nan 0.000 0.441 115 G N 0.155 108.924 108.800 -0.052 0.000 3.678 115 G HA2 0.206 4.166 3.960 0.000 0.000 0.235 115 G HA3 0.206 4.166 3.960 0.000 0.000 0.235 115 G C -0.518 174.339 174.900 -0.073 0.000 3.905 115 G CA -0.423 44.639 45.100 -0.062 0.000 0.513 115 G HN 0.484 nan 8.290 nan 0.000 0.266 116 V N -0.597 119.285 119.914 -0.054 0.000 2.637 116 V HA 0.611 4.731 4.120 0.000 0.000 0.296 116 V C 1.145 177.197 176.094 -0.070 0.000 1.046 116 V CA -0.275 61.996 62.300 -0.047 0.000 1.066 116 V CB 1.622 33.433 31.823 -0.020 0.000 0.968 116 V HN 0.301 nan 8.190 nan 0.000 0.483 117 L N 3.560 124.731 121.223 -0.086 0.000 2.817 117 L HA 0.271 4.611 4.340 0.000 0.000 0.248 117 L C -1.252 175.480 176.870 -0.230 0.000 1.133 117 L CA -0.305 54.448 54.840 -0.146 0.000 0.935 117 L CB 0.635 42.526 42.059 -0.282 0.000 1.266 117 L HN 0.621 nan 8.230 nan 0.000 0.535 118 P HA 0.191 nan 4.420 nan 0.000 0.236 118 P C -0.159 177.224 177.300 0.137 0.000 1.160 118 P CA 0.370 63.505 63.100 0.059 0.000 0.688 118 P CB 0.401 32.161 31.700 0.100 0.000 1.193 119 D N -2.592 117.871 120.400 0.105 0.000 2.462 119 D HA -0.147 4.494 4.640 0.000 0.000 0.172 119 D C 0.999 177.348 176.300 0.082 0.000 1.218 119 D CA 2.100 56.144 54.000 0.074 0.000 1.131 119 D CB -1.908 38.922 40.800 0.049 0.000 1.155 119 D HN 0.527 nan 8.370 nan 0.000 0.443 120 G N -1.025 107.849 108.800 0.124 0.000 2.828 120 G HA2 0.602 4.562 3.960 0.000 0.000 0.244 120 G HA3 0.602 4.562 3.960 0.000 0.000 0.244 120 G C -0.651 174.288 174.900 0.064 0.000 1.365 120 G CA -0.215 44.939 45.100 0.089 0.000 1.041 120 G HN 0.193 nan 8.290 nan 0.000 0.560 121 V N 0.332 120.253 119.914 0.012 0.000 2.394 121 V HA 0.597 4.717 4.120 0.000 0.000 0.282 121 V C 0.002 176.020 176.094 -0.126 0.000 1.031 121 V CA -0.533 61.744 62.300 -0.039 0.000 0.881 121 V CB 1.127 32.930 31.823 -0.033 0.000 0.982 121 V HN 0.580 nan 8.190 nan 0.000 0.451 122 S N 2.966 118.544 115.700 -0.203 0.000 2.746 122 S HA 0.406 4.877 4.470 0.000 0.000 0.273 122 S C -0.355 174.090 174.600 -0.258 0.000 1.172 122 S CA -0.540 57.427 58.200 -0.387 0.000 1.116 122 S CB 0.110 62.739 63.200 -0.951 0.000 1.057 122 S HN 0.885 nan 8.310 nan 0.000 0.483 123 D N 2.592 122.885 120.400 -0.178 0.000 2.701 123 D HA -0.195 4.446 4.640 0.000 0.000 0.235 123 D C 1.075 177.306 176.300 -0.115 0.000 1.155 123 D CA 1.020 54.950 54.000 -0.116 0.000 0.649 123 D CB -1.100 39.652 40.800 -0.080 0.000 1.050 123 D HN 0.650 nan 8.370 nan 0.000 0.425 124 A N -0.216 122.545 122.820 -0.099 0.000 2.234 124 A HA -0.130 4.191 4.320 0.000 0.000 0.216 124 A C 2.226 179.765 177.584 -0.075 0.000 1.167 124 A CA 1.769 53.758 52.037 -0.080 0.000 0.698 124 A CB -0.320 18.645 19.000 -0.059 0.000 0.779 124 A HN 0.510 nan 8.150 nan 0.000 0.475 125 S N -0.571 115.081 115.700 -0.080 0.000 2.406 125 S HA -0.011 4.459 4.470 0.000 0.000 0.228 125 S C 1.173 175.714 174.600 -0.098 0.000 1.020 125 S CA -0.086 58.069 58.200 -0.074 0.000 0.965 125 S CB -0.316 62.845 63.200 -0.064 0.000 0.798 125 S HN 0.449 nan 8.310 nan 0.000 0.488 126 R N 2.643 123.054 120.500 -0.149 0.000 2.485 126 R HA 0.072 4.412 4.340 0.000 0.000 0.304 126 R C 0.881 177.103 176.300 -0.130 0.000 0.934 126 R CA 0.416 56.391 56.100 -0.208 0.000 1.102 126 R CB -0.176 29.922 30.300 -0.336 0.000 0.906 126 R HN 0.499 nan 8.270 nan 0.000 0.407 127 T N 0.908 115.402 114.554 -0.099 0.000 3.092 127 T HA 0.018 4.369 4.350 0.000 0.000 0.374 127 T C 1.339 176.029 174.700 -0.016 0.000 1.190 127 T CA 0.200 62.275 62.100 -0.042 0.000 1.021 127 T CB 0.635 69.491 68.868 -0.020 0.000 1.556 127 T HN 0.591 nan 8.240 nan 0.000 0.540 128 S N -0.568 115.147 115.700 0.024 0.000 2.184 128 S HA 0.403 4.874 4.470 0.000 0.000 0.159 128 S C 1.274 175.941 174.600 0.111 0.000 1.364 128 S CA 0.990 59.224 58.200 0.058 0.000 2.236 128 S CB -1.044 62.193 63.200 0.062 0.000 0.365 128 S HN 1.782 nan 8.310 nan 0.000 0.359 129 A N 0.525 123.442 122.820 0.161 0.000 2.847 129 A HA -0.188 4.132 4.320 0.000 0.000 0.263 129 A C 0.932 178.649 177.584 0.222 0.000 1.391 129 A CA 1.644 53.852 52.037 0.284 0.000 0.866 129 A CB -2.518 16.768 19.000 0.476 0.000 1.057 129 A HN 0.845 nan 8.150 nan 0.000 0.673 130 D N -0.175 120.322 120.400 0.163 0.000 2.110 130 D HA -0.057 4.583 4.640 0.000 0.000 0.202 130 D C 0.870 177.273 176.300 0.172 0.000 0.975 130 D CA 1.119 55.231 54.000 0.186 0.000 0.839 130 D CB -0.562 40.381 40.800 0.239 0.000 0.996 130 D HN 0.461 nan 8.370 nan 0.000 0.464 131 D N -0.078 120.421 120.400 0.165 0.000 3.008 131 D HA 0.092 4.732 4.640 0.000 0.000 0.242 131 D C 0.593 177.034 176.300 0.235 0.000 1.222 131 D CA 0.115 54.227 54.000 0.187 0.000 0.883 131 D CB 0.023 40.895 40.800 0.120 0.000 1.110 131 D HN 0.145 nan 8.370 nan 0.000 0.455 132 K N -0.363 120.206 120.400 0.282 0.000 2.868 132 K HA 0.129 4.449 4.320 0.000 0.000 0.217 132 K C 0.973 177.783 176.600 0.349 0.000 1.712 132 K CA -0.028 56.454 56.287 0.325 0.000 1.134 132 K CB 0.685 33.398 32.500 0.356 0.000 2.040 132 K HN 0.250 nan 8.250 nan 0.000 0.487 133 W N 0.296 121.639 121.300 0.073 0.000 2.340 133 W HA 0.244 4.904 4.660 0.000 0.000 0.250 133 W C 0.886 177.432 176.519 0.044 0.000 0.952 133 W CA -0.182 57.168 57.345 0.007 0.000 1.219 133 W CB -0.399 29.075 29.460 0.023 0.000 0.921 133 W HN -0.143 nan 8.180 nan 0.000 0.603 134 L N 2.410 123.230 121.223 -0.672 0.000 1.970 134 L HA -0.101 4.240 4.340 0.000 0.000 0.212 134 L C -0.287 176.530 176.870 -0.088 0.000 1.071 134 L CA 2.531 57.060 54.840 -0.517 0.000 0.751 134 L CB -2.258 39.692 42.059 -0.181 0.000 0.889 134 L HN -0.147 nan 8.230 nan 0.000 0.432 135 P HA -0.128 nan 4.420 nan 0.000 0.217 135 P C 2.162 179.360 177.300 -0.170 0.000 1.151 135 P CA 0.938 64.020 63.100 -0.029 0.000 0.828 135 P CB 0.002 31.745 31.700 0.071 0.000 0.788 136 L N -2.676 118.267 121.223 -0.468 0.000 2.349 136 L HA -0.199 4.141 4.340 0.000 0.000 0.220 136 L C 2.218 179.091 176.870 0.006 0.000 1.130 136 L CA 1.424 56.032 54.840 -0.387 0.000 0.791 136 L CB -0.361 41.447 42.059 -0.420 0.000 0.918 136 L HN 0.011 nan 8.230 nan 0.000 0.444 137 Y N -1.432 118.839 120.300 -0.048 0.000 2.559 137 Y HA 0.058 4.608 4.550 0.000 0.000 0.279 137 Y C 2.071 177.992 175.900 0.035 0.000 1.117 137 Y CA 0.463 58.582 58.100 0.030 0.000 1.263 137 Y CB 0.304 38.810 38.460 0.076 0.000 1.230 137 Y HN -0.076 nan 8.280 nan 0.000 0.528 138 L N -0.397 120.953 121.223 0.211 0.000 2.109 138 L HA -0.186 4.154 4.340 0.000 0.000 0.207 138 L C 1.991 179.058 176.870 0.329 0.000 1.086 138 L CA 1.196 56.216 54.840 0.299 0.000 0.760 138 L CB -0.452 41.831 42.059 0.374 0.000 0.910 138 L HN 0.262 nan 8.230 nan 0.000 0.437 139 L N -0.720 120.632 121.223 0.215 0.000 2.131 139 L HA -0.029 4.312 4.340 0.000 0.000 0.206 139 L C 2.540 179.525 176.870 0.192 0.000 1.087 139 L CA 1.028 55.989 54.840 0.201 0.000 0.767 139 L CB -0.880 41.262 42.059 0.138 0.000 0.917 139 L HN 0.255 nan 8.230 nan 0.000 0.441 140 G N -0.213 108.636 108.800 0.082 0.000 2.535 140 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 140 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 140 G C 1.536 176.399 174.900 -0.062 0.000 1.122 140 G CA 0.211 45.324 45.100 0.021 0.000 0.769 140 G HN 0.249 nan 8.290 nan 0.000 0.549 141 L N -1.162 119.998 121.223 -0.105 0.000 2.395 141 L HA 0.090 4.430 4.340 0.000 0.000 0.218 141 L C 2.296 179.263 176.870 0.162 0.000 1.130 141 L CA 0.295 54.956 54.840 -0.298 0.000 0.826 141 L CB -0.242 41.386 42.059 -0.717 0.000 0.941 141 L HN 0.369 nan 8.230 nan 0.000 0.451 142 Y N 1.014 121.427 120.300 0.188 0.000 2.130 142 Y HA -0.330 4.220 4.550 0.001 0.000 0.287 142 Y C 2.911 178.911 175.900 0.167 0.000 1.124 142 Y CA 1.400 59.654 58.100 0.257 0.000 1.118 142 Y CB 0.099 38.705 38.460 0.244 0.000 0.994 142 Y HN 0.009 nan 8.280 nan 0.000 0.497 143 R N 0.845 121.408 120.500 0.104 0.000 2.134 143 R HA -0.175 4.165 4.340 0.000 0.000 0.248 143 R C 0.323 176.624 176.300 0.002 0.000 1.143 143 R CA 2.014 58.114 56.100 0.000 0.000 0.957 143 R CB -1.160 29.173 30.300 0.055 0.000 0.867 143 R HN 0.219 nan 8.270 nan 0.000 0.441 144 V N 0.367 120.327 119.914 0.077 0.000 2.096 144 V HA 0.411 4.531 4.120 0.000 0.000 0.259 144 V C 0.840 177.039 176.094 0.174 0.000 1.420 144 V CA 0.476 62.862 62.300 0.144 0.000 1.336 144 V CB 0.306 32.246 31.823 0.195 0.000 1.394 144 V HN 0.595 nan 8.190 nan 0.000 0.494 145 G N 2.372 111.208 108.800 0.061 0.000 3.163 145 G HA2 0.001 3.961 3.960 0.000 0.000 0.152 145 G HA3 0.001 3.961 3.960 0.000 0.000 0.152 145 G C 1.135 176.031 174.900 -0.008 0.000 1.379 145 G CA 0.291 45.405 45.100 0.022 0.000 0.789 145 G HN 0.465 nan 8.290 nan 0.000 0.960 146 R N 0.476 120.947 120.500 -0.047 0.000 2.070 146 R HA 0.021 4.361 4.340 0.000 0.000 0.233 146 R C 0.699 176.997 176.300 -0.003 0.000 1.137 146 R CA 1.934 58.007 56.100 -0.045 0.000 0.945 146 R CB -0.485 29.773 30.300 -0.071 0.000 0.845 146 R HN 0.187 nan 8.270 nan 0.000 0.430 147 T N 0.243 114.804 114.554 0.012 0.000 2.795 147 T HA 0.138 4.489 4.350 0.000 0.000 0.282 147 T C 0.094 174.814 174.700 0.033 0.000 0.980 147 T CA -0.727 61.376 62.100 0.006 0.000 1.012 147 T CB 1.696 70.550 68.868 -0.023 0.000 0.936 147 T HN 0.222 nan 8.240 nan 0.000 0.457 148 Q N 3.306 123.113 119.800 0.012 0.000 2.365 148 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 148 Q C 0.186 176.131 176.000 -0.093 0.000 0.929 148 Q CA 0.174 55.999 55.803 0.037 0.000 0.948 148 Q CB 0.087 28.845 28.738 0.034 0.000 1.043 148 Q HN 0.593 nan 8.270 nan 0.000 0.505 149 M N 1.722 121.205 119.600 -0.195 0.000 2.242 149 M HA 0.098 4.579 4.480 0.000 0.000 0.344 149 M C -1.300 174.573 176.300 -0.712 0.000 1.140 149 M CA -2.291 52.827 55.300 -0.304 0.000 1.160 149 M CB -0.066 32.418 32.600 -0.194 0.000 1.491 149 M HN -0.209 nan 8.290 nan 0.000 0.459 150 P HA -0.156 nan 4.420 nan 0.000 0.231 150 P C 0.814 177.764 177.300 -0.583 0.000 1.158 150 P CA 0.930 63.565 63.100 -0.776 0.000 0.763 150 P CB -0.101 31.438 31.700 -0.270 0.000 0.805 151 E N 0.787 120.737 120.200 -0.417 0.000 2.501 151 E HA -0.172 4.178 4.350 0.000 0.000 0.203 151 E C 0.954 177.504 176.600 -0.084 0.000 1.072 151 E CA 0.653 56.938 56.400 -0.192 0.000 0.885 151 E CB -0.261 29.355 29.700 -0.138 0.000 0.813 151 E HN 0.383 nan 8.360 nan 0.000 0.556 152 Y N -0.714 119.578 120.300 -0.013 0.000 2.632 152 Y HA 0.087 4.637 4.550 0.000 0.000 0.301 152 Y C 1.920 177.816 175.900 -0.007 0.000 1.172 152 Y CA 0.416 58.512 58.100 -0.006 0.000 1.328 152 Y CB -0.981 37.481 38.460 0.003 0.000 1.016 152 Y HN -0.079 nan 8.280 nan 0.000 0.529 153 R N 1.655 122.315 120.500 0.267 0.000 2.066 153 R HA -0.095 4.245 4.340 0.000 0.000 0.232 153 R C 2.049 178.370 176.300 0.035 0.000 1.131 153 R CA 1.560 57.735 56.100 0.124 0.000 0.955 153 R CB -0.423 29.934 30.300 0.096 0.000 0.851 153 R HN 0.177 nan 8.270 nan 0.000 0.432 154 K N 0.579 120.994 120.400 0.025 0.000 2.152 154 K HA -0.099 4.222 4.320 0.000 0.000 0.206 154 K C 1.663 178.258 176.600 -0.008 0.000 1.048 154 K CA 1.709 57.993 56.287 -0.004 0.000 0.933 154 K CB 0.028 32.520 32.500 -0.013 0.000 0.721 154 K HN 0.212 nan 8.250 nan 0.000 0.447 155 K N -0.427 119.983 120.400 0.017 0.000 2.031 155 K HA -0.009 4.311 4.320 0.000 0.000 0.205 155 K C 2.039 178.624 176.600 -0.025 0.000 1.049 155 K CA 1.182 57.474 56.287 0.008 0.000 0.939 155 K CB -0.114 32.416 32.500 0.049 0.000 0.717 155 K HN 0.092 nan 8.250 nan 0.000 0.438 156 L N 0.537 121.736 121.223 -0.040 0.000 2.201 156 L HA -0.114 4.226 4.340 0.000 0.000 0.212 156 L C 2.440 179.198 176.870 -0.187 0.000 1.105 156 L CA 0.435 55.185 54.840 -0.150 0.000 0.775 156 L CB -0.083 41.837 42.059 -0.232 0.000 0.913 156 L HN 0.220 nan 8.230 nan 0.000 0.440 157 M N -0.038 119.488 119.600 -0.123 0.000 2.296 157 M HA -0.217 4.264 4.480 0.000 0.000 0.265 157 M C 1.580 177.845 176.300 -0.058 0.000 1.064 157 M CA 1.758 57.000 55.300 -0.096 0.000 1.109 157 M CB -0.304 32.260 32.600 -0.060 0.000 1.396 157 M HN 0.164 nan 8.290 nan 0.000 0.430 158 D N -1.192 119.180 120.400 -0.047 0.000 2.183 158 D HA 0.037 4.677 4.640 0.000 0.000 0.205 158 D C 1.981 178.281 176.300 0.002 0.000 0.962 158 D CA 1.267 55.253 54.000 -0.025 0.000 0.849 158 D CB -0.479 40.295 40.800 -0.043 0.000 0.978 158 D HN 0.419 nan 8.370 nan 0.000 0.488 159 G N 0.298 109.079 108.800 -0.032 0.000 2.537 159 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 159 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 159 G C 1.314 176.257 174.900 0.071 0.000 1.111 159 G CA 1.385 46.466 45.100 -0.031 0.000 0.748 159 G HN 0.461 nan 8.290 nan 0.000 0.564 160 L N -2.419 118.837 121.223 0.055 0.000 2.817 160 L HA 0.379 4.719 4.340 0.000 0.000 0.248 160 L C 2.101 179.024 176.870 0.088 0.000 1.133 160 L CA 0.989 55.901 54.840 0.120 0.000 0.935 160 L CB -0.235 41.854 42.059 0.050 0.000 1.266 160 L HN -0.003 nan 8.230 nan 0.000 0.535 161 T N -3.180 111.418 114.554 0.073 0.000 2.851 161 T HA -0.034 4.316 4.350 0.000 0.000 0.262 161 T C 1.670 176.434 174.700 0.106 0.000 1.043 161 T CA 1.565 63.706 62.100 0.068 0.000 1.140 161 T CB -0.569 68.329 68.868 0.051 0.000 0.872 161 T HN 0.342 nan 8.240 nan 0.000 0.446 162 N N 0.529 119.330 118.700 0.168 0.000 2.463 162 N HA -0.007 4.733 4.740 0.000 0.000 0.181 162 N C 1.972 177.563 175.510 0.135 0.000 1.078 162 N CA 0.163 53.325 53.050 0.186 0.000 0.902 162 N CB -0.100 38.581 38.487 0.323 0.000 0.970 162 N HN 0.240 nan 8.380 nan 0.000 0.451 163 Q N -0.492 119.405 119.800 0.162 0.000 2.172 163 Q HA -0.046 4.295 4.340 0.000 0.000 0.200 163 Q C 2.001 178.004 176.000 0.005 0.000 0.964 163 Q CA 0.531 56.434 55.803 0.166 0.000 0.855 163 Q CB -0.984 27.919 28.738 0.275 0.000 0.918 163 Q HN 0.465 nan 8.270 nan 0.000 0.444 164 C N 1.300 120.603 119.300 0.006 0.000 2.446 164 C HA 0.005 4.466 4.460 0.000 0.000 0.279 164 C C 0.866 175.838 174.990 -0.031 0.000 1.366 164 C CA -0.067 58.927 59.018 -0.040 0.000 1.763 164 C CB -0.593 27.139 27.740 -0.013 0.000 1.929 164 C HN 0.237 nan 8.230 nan 0.000 0.509 165 K N 1.246 121.651 120.400 0.009 0.000 2.416 165 K HA 0.142 4.463 4.320 0.000 0.000 0.283 165 K C 0.641 177.242 176.600 0.002 0.000 1.037 165 K CA 0.223 56.517 56.287 0.012 0.000 0.995 165 K CB 0.325 32.846 32.500 0.034 0.000 0.938 165 K HN 0.248 nan 8.250 nan 0.000 0.475 166 M N 0.770 120.366 119.600 -0.007 0.000 2.901 166 M HA -0.257 4.224 4.480 0.000 0.000 0.182 166 M C 0.025 176.305 176.300 -0.034 0.000 0.641 166 M CA 1.209 56.507 55.300 -0.003 0.000 0.689 166 M CB -1.675 30.942 32.600 0.028 0.000 2.484 166 M HN 0.670 nan 8.290 nan 0.000 0.302 167 I N -1.963 118.554 120.570 -0.088 0.000 3.694 167 I HA 0.254 4.425 4.170 0.000 0.000 0.259 167 I C 0.667 176.683 176.117 -0.169 0.000 1.070 167 I CA 0.683 61.874 61.300 -0.181 0.000 1.833 167 I CB -0.197 37.565 38.000 -0.397 0.000 1.648 167 I HN 0.474 nan 8.210 nan 0.000 0.431 168 N N 1.708 120.298 118.700 -0.183 0.000 3.786 168 N HA -0.117 4.623 4.740 0.000 0.000 0.262 168 N C -0.672 174.688 175.510 -0.250 0.000 2.006 168 N CA 0.227 53.177 53.050 -0.166 0.000 2.353 168 N CB -0.016 38.402 38.487 -0.115 0.000 0.571 168 N HN 0.521 nan 8.380 nan 0.000 0.516 169 E N 2.676 122.736 120.200 -0.232 0.000 2.392 169 E HA 0.171 4.521 4.350 0.000 0.000 0.281 169 E C -1.296 175.224 176.600 -0.134 0.000 1.088 169 E CA -0.377 55.856 56.400 -0.278 0.000 0.850 169 E CB 1.554 30.874 29.700 -0.634 0.000 1.267 169 E HN 0.557 nan 8.360 nan 0.000 0.438 170 Q N 1.441 121.200 119.800 -0.070 0.000 3.073 170 Q HA 0.536 4.876 4.340 0.000 0.000 0.219 170 Q C -0.542 175.565 176.000 0.179 0.000 1.167 170 Q CA -0.476 55.356 55.803 0.048 0.000 0.334 170 Q CB 0.610 29.378 28.738 0.050 0.000 5.769 170 Q HN 0.470 nan 8.270 nan 0.000 0.319 171 F N 0.159 120.115 119.950 0.011 0.000 2.588 171 F HA 0.242 4.769 4.527 -0.000 0.000 0.318 171 F C -0.325 175.510 175.800 0.058 0.000 1.155 171 F CA -0.591 57.454 58.000 0.074 0.000 0.967 171 F CB 1.770 40.827 39.000 0.094 0.000 1.236 171 F HN 0.474 nan 8.300 nan 0.000 0.455 172 E N 4.191 124.304 120.200 -0.145 0.000 2.033 172 E HA 0.127 4.478 4.350 0.000 0.000 0.194 172 E C -2.083 174.239 176.600 -0.463 0.000 0.960 172 E CA 0.667 56.910 56.400 -0.261 0.000 0.842 172 E CB -0.507 29.131 29.700 -0.103 0.000 0.816 172 E HN 0.371 nan 8.360 nan 0.000 0.468 173 P HA 0.094 nan 4.420 nan 0.000 0.214 173 P C 0.215 177.293 177.300 -0.369 0.000 1.826 173 P CA 0.010 62.965 63.100 -0.241 0.000 0.977 173 P CB 0.306 32.020 31.700 0.024 0.000 1.930 174 L N 2.514 123.350 121.223 -0.645 0.000 2.189 174 L HA -0.103 4.238 4.340 0.000 0.000 0.214 174 L C 0.995 177.817 176.870 -0.081 0.000 1.097 174 L CA 1.045 55.659 54.840 -0.377 0.000 0.764 174 L CB -0.583 41.325 42.059 -0.251 0.000 0.900 174 L HN 0.047 nan 8.230 nan 0.000 0.436 175 V N 2.699 122.556 119.914 -0.094 0.000 2.703 175 V HA -0.055 4.065 4.120 0.000 0.000 0.300 175 V C -1.609 174.465 176.094 -0.034 0.000 1.063 175 V CA -1.189 61.084 62.300 -0.045 0.000 1.240 175 V CB -0.564 31.234 31.823 -0.040 0.000 0.845 175 V HN 0.295 nan 8.190 nan 0.000 0.476 176 P HA 0.036 nan 4.420 nan 0.000 0.268 176 P C -0.461 176.777 177.300 -0.104 0.000 1.189 176 P CA 0.433 63.513 63.100 -0.033 0.000 0.771 176 P CB 0.349 32.046 31.700 -0.004 0.000 0.822 177 E N 0.460 120.552 120.200 -0.180 0.000 2.277 177 E HA 0.557 4.907 4.350 0.000 0.000 0.274 177 E C 0.475 176.982 176.600 -0.155 0.000 1.022 177 E CA -0.563 55.647 56.400 -0.318 0.000 0.853 177 E CB 0.928 30.194 29.700 -0.723 0.000 1.086 177 E HN 0.645 nan 8.360 nan 0.000 0.397 178 G N 2.140 110.844 108.800 -0.160 0.000 4.445 178 G HA2 0.003 3.963 3.960 0.000 0.000 0.228 178 G HA3 0.003 3.963 3.960 0.000 0.000 0.228 178 G C -0.145 174.709 174.900 -0.077 0.000 2.381 178 G CA -0.771 44.289 45.100 -0.067 0.000 0.984 178 G HN 0.536 nan 8.290 nan 0.000 0.427 179 R N -0.554 119.869 120.500 -0.128 0.000 3.423 179 R HA -0.188 4.152 4.340 0.000 0.000 0.271 179 R C 0.349 176.600 176.300 -0.082 0.000 1.093 179 R CA 1.214 57.251 56.100 -0.105 0.000 0.730 179 R CB -1.204 29.070 30.300 -0.043 0.000 1.190 179 R HN 0.382 nan 8.270 nan 0.000 0.437 180 D N -1.222 119.104 120.400 -0.123 0.000 2.510 180 D HA 0.160 4.800 4.640 0.000 0.000 0.234 180 D C 0.767 177.021 176.300 -0.076 0.000 1.178 180 D CA 0.476 54.432 54.000 -0.072 0.000 0.816 180 D CB 0.550 41.313 40.800 -0.062 0.000 1.143 180 D HN 0.245 nan 8.370 nan 0.000 0.526 181 I N -1.349 119.112 120.570 -0.181 0.000 4.716 181 I HA 0.343 4.513 4.170 0.000 0.000 0.240 181 I C 0.873 176.911 176.117 -0.133 0.000 1.006 181 I CA -0.064 61.141 61.300 -0.157 0.000 1.875 181 I CB -0.629 37.204 38.000 -0.279 0.000 1.537 181 I HN -0.110 nan 8.210 nan 0.000 0.461 182 F N -1.037 118.658 119.950 -0.425 0.000 2.817 182 F HA 0.551 5.078 4.527 0.000 0.000 0.319 182 F C 0.660 175.950 175.800 -0.850 0.000 1.136 182 F CA -0.677 56.642 58.000 -1.135 0.000 1.177 182 F CB -0.920 37.166 39.000 -1.523 0.000 1.088 182 F HN -0.084 nan 8.300 nan 0.000 0.520 183 D N 1.133 121.200 120.400 -0.555 0.000 2.194 183 D HA -0.014 4.626 4.640 0.000 0.000 0.204 183 D C 1.693 177.991 176.300 -0.003 0.000 0.964 183 D CA 1.218 55.049 54.000 -0.282 0.000 0.846 183 D CB 0.240 40.869 40.800 -0.286 0.000 0.962 183 D HN 0.255 nan 8.370 nan 0.000 0.490 184 V N 0.543 120.515 119.914 0.097 0.000 3.272 184 V HA 0.061 4.181 4.120 0.000 0.000 0.361 184 V C 0.552 176.878 176.094 0.386 0.000 1.288 184 V CA -0.221 62.204 62.300 0.209 0.000 1.315 184 V CB -0.830 31.083 31.823 0.151 0.000 1.235 184 V HN 0.203 nan 8.190 nan 0.000 0.465 185 W N 1.302 122.642 121.300 0.067 0.000 2.737 185 W HA 0.289 4.950 4.660 0.001 0.000 0.262 185 W C 2.236 178.842 176.519 0.144 0.000 1.282 185 W CA 0.206 57.533 57.345 -0.029 0.000 1.386 185 W CB -0.837 28.496 29.460 -0.213 0.000 1.099 185 W HN 0.389 nan 8.180 nan 0.000 0.621 186 G N 0.500 109.606 108.800 0.510 0.000 2.408 186 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 186 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 186 G C 1.268 176.355 174.900 0.312 0.000 1.150 186 G CA 0.939 46.337 45.100 0.496 0.000 0.776 186 G HN 0.340 nan 8.290 nan 0.000 0.542 187 N N 0.492 119.334 118.700 0.237 0.000 2.573 187 N HA -0.036 4.704 4.740 0.000 0.000 0.187 187 N C 0.039 175.628 175.510 0.132 0.000 1.107 187 N CA 0.024 53.170 53.050 0.159 0.000 0.918 187 N CB 0.168 38.731 38.487 0.126 0.000 0.966 187 N HN 0.163 nan 8.380 nan 0.000 0.448 188 D N 0.345 120.836 120.400 0.151 0.000 2.380 188 D HA 0.040 4.680 4.640 0.000 0.000 0.230 188 D C 0.925 177.312 176.300 0.144 0.000 1.154 188 D CA -0.155 53.912 54.000 0.112 0.000 0.859 188 D CB 0.992 41.822 40.800 0.049 0.000 1.045 188 D HN 0.160 nan 8.370 nan 0.000 0.495 189 S N 3.997 119.763 115.700 0.111 0.000 2.370 189 S HA -0.232 4.238 4.470 0.000 0.000 0.226 189 S C 1.398 176.051 174.600 0.089 0.000 1.033 189 S CA 0.836 59.094 58.200 0.096 0.000 1.011 189 S CB -0.086 63.166 63.200 0.086 0.000 0.852 189 S HN 0.454 nan 8.310 nan 0.000 0.457 190 N N 0.985 119.748 118.700 0.105 0.000 2.142 190 N HA -0.070 4.671 4.740 0.000 0.000 0.186 190 N C 1.464 177.044 175.510 0.117 0.000 1.023 190 N CA 1.588 54.696 53.050 0.096 0.000 0.852 190 N CB -0.892 37.659 38.487 0.108 0.000 0.998 190 N HN 0.704 nan 8.380 nan 0.000 0.424 191 Y N 2.030 122.332 120.300 0.004 0.000 2.181 191 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 191 Y C 2.307 178.166 175.900 -0.070 0.000 1.146 191 Y CA 2.055 60.149 58.100 -0.010 0.000 1.164 191 Y CB -0.368 38.086 38.460 -0.009 0.000 0.982 191 Y HN 0.149 nan 8.280 nan 0.000 0.515 192 T N -1.649 112.848 114.554 -0.095 0.000 2.821 192 T HA -0.128 4.222 4.350 0.000 0.000 0.267 192 T C 1.702 176.259 174.700 -0.238 0.000 1.046 192 T CA 1.433 63.367 62.100 -0.277 0.000 1.139 192 T CB -0.285 68.523 68.868 -0.100 0.000 0.871 192 T HN 0.274 nan 8.240 nan 0.000 0.454 193 K N 0.608 120.960 120.400 -0.081 0.000 2.057 193 K HA 0.003 4.323 4.320 0.000 0.000 0.207 193 K C 2.289 178.893 176.600 0.007 0.000 1.049 193 K CA 1.161 57.461 56.287 0.023 0.000 0.931 193 K CB -0.321 32.244 32.500 0.108 0.000 0.714 193 K HN 0.272 nan 8.250 nan 0.000 0.440 194 I N 1.131 121.689 120.570 -0.021 0.000 2.127 194 I HA -0.239 3.931 4.170 0.000 0.000 0.241 194 I C 2.583 178.604 176.117 -0.160 0.000 1.075 194 I CA 1.496 62.794 61.300 -0.003 0.000 1.334 194 I CB -1.211 36.826 38.000 0.061 0.000 1.040 194 I HN 0.071 nan 8.210 nan 0.000 0.405 195 V N -0.025 119.691 119.914 -0.330 0.000 2.626 195 V HA -0.100 4.020 4.120 0.000 0.000 0.252 195 V C 2.601 178.523 176.094 -0.288 0.000 1.067 195 V CA 1.498 63.598 62.300 -0.333 0.000 1.081 195 V CB -1.231 30.256 31.823 -0.560 0.000 0.686 195 V HN 0.292 nan 8.190 nan 0.000 0.468 196 A N 0.819 123.379 122.820 -0.433 0.000 1.873 196 A HA 0.150 4.471 4.320 0.000 0.000 0.215 196 A C 2.537 179.706 177.584 -0.692 0.000 1.186 196 A CA 2.170 53.754 52.037 -0.755 0.000 0.616 196 A CB -1.132 17.044 19.000 -1.375 0.000 0.823 196 A HN 0.969 nan 8.150 nan 0.000 0.442 197 A N -0.353 122.296 122.820 -0.284 0.000 1.902 197 A HA -0.016 4.304 4.320 0.000 0.000 0.217 197 A C 2.220 179.702 177.584 -0.171 0.000 1.181 197 A CA 1.834 53.852 52.037 -0.031 0.000 0.623 197 A CB -1.063 17.912 19.000 -0.041 0.000 0.818 197 A HN 0.416 nan 8.150 nan 0.000 0.443 198 V N 0.335 120.144 119.914 -0.176 0.000 2.252 198 V HA -0.329 3.792 4.120 0.000 0.000 0.249 198 V C 2.291 178.453 176.094 0.115 0.000 1.056 198 V CA 2.669 64.947 62.300 -0.037 0.000 1.022 198 V CB -0.917 30.988 31.823 0.137 0.000 0.641 198 V HN 0.634 nan 8.190 nan 0.000 0.445 199 D N -1.211 119.230 120.400 0.068 0.000 2.149 199 D HA -0.149 4.491 4.640 0.000 0.000 0.201 199 D C 2.131 178.543 176.300 0.187 0.000 0.972 199 D CA 1.144 55.258 54.000 0.189 0.000 0.835 199 D CB -0.099 40.821 40.800 0.200 0.000 0.966 199 D HN 0.347 nan 8.370 nan 0.000 0.476 200 M N -0.807 118.726 119.600 -0.111 0.000 2.117 200 M HA -0.137 4.343 4.480 0.000 0.000 0.262 200 M C 1.783 178.274 176.300 0.318 0.000 1.065 200 M CA 1.299 56.664 55.300 0.109 0.000 1.114 200 M CB -0.132 32.459 32.600 -0.015 0.000 1.361 200 M HN 0.128 nan 8.290 nan 0.000 0.408 201 F N 0.147 120.141 119.950 0.074 0.000 2.113 201 F HA -0.187 4.340 4.527 0.000 0.000 0.297 201 F C 1.528 177.371 175.800 0.073 0.000 1.103 201 F CA 1.789 59.829 58.000 0.067 0.000 1.248 201 F CB -0.334 38.501 39.000 -0.274 0.000 0.999 201 F HN 0.068 nan 8.300 nan 0.000 0.475 202 F N -0.919 119.177 119.950 0.242 0.000 2.206 202 F HA -0.159 4.368 4.527 0.001 0.000 0.298 202 F C 2.483 178.329 175.800 0.076 0.000 1.090 202 F CA 1.257 59.339 58.000 0.138 0.000 1.323 202 F CB -0.778 38.352 39.000 0.217 0.000 1.028 202 F HN 0.090 nan 8.300 nan 0.000 0.492 203 H N 0.176 119.378 119.070 0.219 0.000 2.489 203 H HA -0.224 4.332 4.556 0.001 0.000 0.295 203 H C 1.956 177.226 175.328 -0.097 0.000 1.082 203 H CA 1.778 57.885 56.048 0.099 0.000 1.295 203 H CB -0.058 29.794 29.762 0.149 0.000 1.380 203 H HN 0.236 nan 8.280 nan 0.000 0.548 204 M N -1.080 118.282 119.600 -0.397 0.000 2.287 204 M HA 0.087 4.568 4.480 0.000 0.000 0.266 204 M C 0.521 176.278 176.300 -0.905 0.000 1.079 204 M CA 1.478 56.263 55.300 -0.858 0.000 1.146 204 M CB -0.162 31.728 32.600 -1.183 0.000 1.374 204 M HN 0.180 nan 8.290 nan 0.000 0.435 205 F N 0.274 119.979 119.950 -0.408 0.000 2.664 205 F HA 0.314 4.841 4.527 0.000 0.000 0.303 205 F C 1.336 177.093 175.800 -0.072 0.000 1.092 205 F CA -0.174 57.648 58.000 -0.298 0.000 1.305 205 F CB -0.320 38.388 39.000 -0.486 0.000 1.054 205 F HN 0.109 nan 8.300 nan 0.000 0.565 206 K N 0.559 120.985 120.400 0.044 0.000 2.998 206 K HA -0.381 3.939 4.320 0.000 0.000 0.212 206 K C 0.923 177.581 176.600 0.096 0.000 0.774 206 K CA 2.523 58.843 56.287 0.055 0.000 1.020 206 K CB -0.703 31.770 32.500 -0.045 0.000 1.385 206 K HN 0.263 nan 8.250 nan 0.000 0.614 207 K N 1.055 121.510 120.400 0.091 0.000 2.708 207 K HA 0.062 4.382 4.320 0.000 0.000 0.219 207 K C 0.160 176.834 176.600 0.124 0.000 1.068 207 K CA -0.117 56.218 56.287 0.080 0.000 1.212 207 K CB -0.015 32.514 32.500 0.048 0.000 0.978 207 K HN 0.303 nan 8.250 nan 0.000 0.475 208 H N 0.817 119.922 119.070 0.059 0.000 2.481 208 H HA 0.063 4.620 4.556 0.000 0.000 0.339 208 H C 0.447 175.760 175.328 -0.025 0.000 1.131 208 H CA 0.016 56.099 56.048 0.059 0.000 1.301 208 H CB 1.123 30.993 29.762 0.181 0.000 1.476 208 H HN 0.203 nan 8.280 nan 0.000 0.529 209 E N 2.251 121.952 120.200 -0.831 0.000 2.136 209 E HA -0.210 4.140 4.350 0.000 0.000 0.202 209 E C 0.968 177.235 176.600 -0.555 0.000 1.019 209 E CA 1.656 57.679 56.400 -0.627 0.000 0.819 209 E CB 0.042 29.405 29.700 -0.562 0.000 0.739 209 E HN 0.400 nan 8.360 nan 0.000 0.458 210 C N 0.217 119.052 119.300 -0.774 0.000 2.647 210 C HA 0.496 4.957 4.460 0.000 0.000 0.296 210 C C 1.908 176.230 174.990 -1.114 0.000 1.403 210 C CA -0.363 58.218 59.018 -0.730 0.000 1.781 210 C CB -0.811 26.461 27.740 -0.780 0.000 2.464 210 C HN 0.445 nan 8.230 nan 0.000 0.559 211 A N 1.342 123.762 122.820 -0.668 0.000 2.119 211 A HA -0.072 4.248 4.320 0.000 0.000 0.217 211 A C 2.253 179.642 177.584 -0.324 0.000 1.153 211 A CA 1.700 53.397 52.037 -0.568 0.000 0.692 211 A CB -0.430 18.499 19.000 -0.119 0.000 0.799 211 A HN 0.686 nan 8.150 nan 0.000 0.458 212 S N -0.840 114.703 115.700 -0.261 0.000 2.465 212 S HA -0.153 4.317 4.470 0.000 0.000 0.241 212 S C 1.459 175.941 174.600 -0.198 0.000 1.000 212 S CA 1.178 59.167 58.200 -0.353 0.000 0.964 212 S CB -0.764 62.246 63.200 -0.317 0.000 0.763 212 S HN 0.346 nan 8.310 nan 0.000 0.512 213 F N 2.439 122.191 119.950 -0.331 0.000 2.186 213 F HA 0.156 4.684 4.527 0.001 0.000 0.299 213 F C 2.543 178.390 175.800 0.079 0.000 1.090 213 F CA 0.291 58.229 58.000 -0.104 0.000 1.307 213 F CB -0.601 38.358 39.000 -0.069 0.000 1.019 213 F HN 0.180 nan 8.300 nan 0.000 0.489 214 R N -0.881 119.801 120.500 0.303 0.000 2.303 214 R HA -0.207 4.134 4.340 0.000 0.000 0.225 214 R C 1.110 177.624 176.300 0.356 0.000 1.114 214 R CA 0.569 56.872 56.100 0.338 0.000 1.007 214 R CB -0.840 29.659 30.300 0.333 0.000 0.861 214 R HN 0.264 nan 8.270 nan 0.000 0.471 215 Y N 0.385 120.762 120.300 0.128 0.000 2.874 215 Y HA -0.129 4.421 4.550 0.001 0.000 0.311 215 Y C 1.776 177.723 175.900 0.078 0.000 1.174 215 Y CA 1.061 59.213 58.100 0.088 0.000 1.414 215 Y CB -0.449 38.049 38.460 0.064 0.000 0.987 215 Y HN 0.258 nan 8.280 nan 0.000 0.547 216 G N -3.255 105.686 108.800 0.236 0.000 4.476 216 G HA2 -0.127 3.833 3.960 0.000 0.000 0.169 216 G HA3 -0.127 3.833 3.960 0.000 0.000 0.169 216 G C 1.055 176.090 174.900 0.225 0.000 0.802 216 G CA 0.331 45.536 45.100 0.175 0.000 0.782 216 G HN 0.200 nan 8.290 nan 0.000 0.461 217 T N 0.663 115.366 114.554 0.250 0.000 3.086 217 T HA 0.272 4.622 4.350 0.000 0.000 0.250 217 T C 2.001 176.864 174.700 0.272 0.000 1.074 217 T CA 0.488 62.750 62.100 0.271 0.000 0.988 217 T CB -0.115 68.876 68.868 0.205 0.000 0.988 217 T HN 0.274 nan 8.240 nan 0.000 0.530 218 I N 1.416 122.132 120.570 0.244 0.000 2.614 218 I HA -0.076 4.095 4.170 0.000 0.000 0.258 218 I C 2.056 178.283 176.117 0.182 0.000 1.189 218 I CA 0.987 62.418 61.300 0.218 0.000 1.462 218 I CB 0.132 38.242 38.000 0.184 0.000 1.092 218 I HN 0.221 nan 8.210 nan 0.000 0.442 219 V N -2.892 117.123 119.914 0.169 0.000 3.241 219 V HA -0.113 4.007 4.120 0.000 0.000 0.269 219 V C 2.159 178.354 176.094 0.168 0.000 1.151 219 V CA 1.587 63.958 62.300 0.118 0.000 1.158 219 V CB -0.689 31.151 31.823 0.029 0.000 0.764 219 V HN 0.286 nan 8.190 nan 0.000 0.508 220 S N 0.076 115.939 115.700 0.272 0.000 2.383 220 S HA 0.009 4.480 4.470 0.000 0.000 0.227 220 S C 1.281 175.956 174.600 0.124 0.000 1.026 220 S CA 0.652 59.027 58.200 0.291 0.000 0.981 220 S CB -0.412 62.983 63.200 0.326 0.000 0.818 220 S HN 0.669 nan 8.310 nan 0.000 0.472 221 R N 0.600 121.117 120.500 0.029 0.000 2.473 221 R HA 0.029 4.370 4.340 0.000 0.000 0.315 221 R C -0.543 175.680 176.300 -0.128 0.000 0.972 221 R CA 0.222 56.103 56.100 -0.364 0.000 1.047 221 R CB -1.282 28.890 30.300 -0.213 0.000 0.932 221 R HN 0.289 nan 8.270 nan 0.000 0.411 222 F N 1.196 121.007 119.950 -0.232 0.000 3.093 222 F HA -0.341 4.186 4.527 0.000 0.000 0.287 222 F C 0.562 176.353 175.800 -0.016 0.000 0.882 222 F CA 1.164 59.107 58.000 -0.095 0.000 1.063 222 F CB -0.942 38.012 39.000 -0.077 0.000 1.097 222 F HN 0.547 nan 8.300 nan 0.000 0.604 223 K N 1.687 122.155 120.400 0.113 0.000 2.412 223 K HA 0.104 4.424 4.320 0.000 0.000 0.281 223 K C 0.558 177.232 176.600 0.123 0.000 1.027 223 K CA 0.475 56.831 56.287 0.116 0.000 0.989 223 K CB 0.343 32.911 32.500 0.115 0.000 0.935 223 K HN 0.278 nan 8.250 nan 0.000 0.475 224 D N 2.551 123.018 120.400 0.112 0.000 2.775 224 D HA -0.155 4.485 4.640 0.000 0.000 0.235 224 D C -0.594 175.800 176.300 0.156 0.000 1.120 224 D CA 0.728 54.791 54.000 0.104 0.000 0.708 224 D CB -1.859 38.988 40.800 0.080 0.000 1.084 224 D HN 0.536 nan 8.370 nan 0.000 0.434 225 C N -0.400 119.011 119.300 0.184 0.000 3.226 225 C HA 0.576 5.036 4.460 0.000 0.000 0.258 225 C C 2.222 177.310 174.990 0.163 0.000 1.688 225 C CA -0.009 59.143 59.018 0.224 0.000 1.774 225 C CB -0.170 27.756 27.740 0.310 0.000 3.167 225 C HN 0.587 nan 8.230 nan 0.000 0.509 226 A N 1.207 124.120 122.820 0.155 0.000 1.933 226 A HA 0.059 4.379 4.320 0.000 0.000 0.218 226 A C 2.326 180.093 177.584 0.305 0.000 1.175 226 A CA 2.112 54.262 52.037 0.188 0.000 0.628 226 A CB -0.476 18.622 19.000 0.165 0.000 0.814 226 A HN 0.650 nan 8.150 nan 0.000 0.444 227 A N -0.553 122.467 122.820 0.333 0.000 1.933 227 A HA -0.037 4.283 4.320 0.000 0.000 0.218 227 A C 2.089 179.895 177.584 0.370 0.000 1.175 227 A CA 1.466 53.781 52.037 0.462 0.000 0.628 227 A CB -0.473 18.740 19.000 0.356 0.000 0.814 227 A HN 0.445 nan 8.150 nan 0.000 0.444 228 L N -0.688 120.670 121.223 0.224 0.000 2.141 228 L HA -0.129 4.211 4.340 0.000 0.000 0.209 228 L C 2.705 179.633 176.870 0.097 0.000 1.094 228 L CA 1.928 56.847 54.840 0.132 0.000 0.763 228 L CB -1.042 41.008 42.059 -0.015 0.000 0.908 228 L HN 0.448 nan 8.230 nan 0.000 0.437 229 A N -0.621 122.245 122.820 0.077 0.000 1.929 229 A HA -0.165 4.155 4.320 0.000 0.000 0.216 229 A C 2.251 179.915 177.584 0.132 0.000 1.176 229 A CA 1.820 53.871 52.037 0.023 0.000 0.628 229 A CB -0.729 18.274 19.000 0.005 0.000 0.816 229 A HN 0.552 nan 8.150 nan 0.000 0.444 230 T N -3.539 111.164 114.554 0.248 0.000 2.985 230 T HA -0.092 4.258 4.350 0.000 0.000 0.266 230 T C 1.685 176.615 174.700 0.383 0.000 1.076 230 T CA 1.219 63.469 62.100 0.250 0.000 1.135 230 T CB -0.431 68.507 68.868 0.117 0.000 0.890 230 T HN 0.245 nan 8.240 nan 0.000 0.480 231 F N 3.181 123.369 119.950 0.397 0.000 2.095 231 F HA 0.132 4.659 4.527 0.000 0.000 0.298 231 F C 2.364 178.282 175.800 0.196 0.000 1.104 231 F CA 0.809 59.063 58.000 0.422 0.000 1.232 231 F CB -1.174 38.050 39.000 0.374 0.000 0.987 231 F HN 0.253 nan 8.300 nan 0.000 0.475 232 G N -0.984 107.823 108.800 0.010 0.000 2.514 232 G HA2 -0.404 3.557 3.960 0.000 0.000 0.217 232 G HA3 -0.404 3.557 3.960 0.000 0.000 0.217 232 G C 1.602 176.474 174.900 -0.047 0.000 1.198 232 G CA 1.336 46.347 45.100 -0.147 0.000 0.780 232 G HN 0.541 nan 8.290 nan 0.000 0.565 233 H N -0.046 118.994 119.070 -0.051 0.000 2.421 233 H HA 0.043 4.599 4.556 0.001 0.000 0.298 233 H C 2.312 177.591 175.328 -0.081 0.000 1.087 233 H CA 1.307 57.313 56.048 -0.069 0.000 1.330 233 H CB -0.238 29.486 29.762 -0.064 0.000 1.388 233 H HN 0.241 nan 8.280 nan 0.000 0.526 234 L N -0.041 121.127 121.223 -0.092 0.000 1.955 234 L HA -0.208 4.132 4.340 0.000 0.000 0.213 234 L C 2.500 179.276 176.870 -0.156 0.000 1.072 234 L CA 1.935 56.678 54.840 -0.162 0.000 0.755 234 L CB -1.298 40.768 42.059 0.012 0.000 0.888 234 L HN 0.468 nan 8.230 nan 0.000 0.432 235 C N -0.034 119.225 119.300 -0.068 0.000 2.336 235 C HA -0.258 4.202 4.460 0.000 0.000 0.272 235 C C 2.762 177.667 174.990 -0.141 0.000 1.160 235 C CA 1.193 60.157 59.018 -0.090 0.000 1.783 235 C CB -1.198 26.445 27.740 -0.161 0.000 2.050 235 C HN 0.503 nan 8.230 nan 0.000 0.443 236 K N 0.010 120.309 120.400 -0.169 0.000 2.032 236 K HA -0.115 4.205 4.320 0.000 0.000 0.209 236 K C 1.728 178.202 176.600 -0.211 0.000 1.048 236 K CA 1.476 57.667 56.287 -0.160 0.000 0.927 236 K CB -0.653 31.776 32.500 -0.119 0.000 0.712 236 K HN 0.458 nan 8.250 nan 0.000 0.441 237 I N 1.262 121.629 120.570 -0.339 0.000 2.202 237 I HA -0.235 3.936 4.170 0.000 0.000 0.242 237 I C 2.372 178.315 176.117 -0.290 0.000 1.091 237 I CA 1.629 62.720 61.300 -0.349 0.000 1.368 237 I CB -0.646 37.048 38.000 -0.511 0.000 1.058 237 I HN 0.299 nan 8.210 nan 0.000 0.410 238 T N -1.779 112.591 114.554 -0.307 0.000 2.977 238 T HA 0.007 4.358 4.350 0.000 0.000 0.271 238 T C 1.748 176.331 174.700 -0.196 0.000 1.105 238 T CA 0.675 62.592 62.100 -0.306 0.000 1.116 238 T CB -0.846 67.834 68.868 -0.314 0.000 0.878 238 T HN 0.558 nan 8.240 nan 0.000 0.509 239 G N 1.241 109.951 108.800 -0.150 0.000 2.180 239 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 239 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 239 G C 0.062 174.929 174.900 -0.055 0.000 0.989 239 G CA 0.778 45.819 45.100 -0.099 0.000 0.692 239 G HN 0.606 nan 8.290 nan 0.000 0.526 240 M N 0.469 120.049 119.600 -0.033 0.000 2.494 240 M HA 0.528 5.008 4.480 0.000 0.000 0.300 240 M C 1.248 177.577 176.300 0.048 0.000 1.189 240 M CA -0.134 55.188 55.300 0.036 0.000 0.982 240 M CB 1.484 34.149 32.600 0.108 0.000 1.534 240 M HN 0.383 nan 8.290 nan 0.000 0.488 241 S N -0.516 115.232 115.700 0.081 0.000 2.624 241 S HA 0.130 4.600 4.470 0.000 0.000 0.263 241 S C 1.100 175.765 174.600 0.108 0.000 1.287 241 S CA 0.016 58.258 58.200 0.070 0.000 0.990 241 S CB 0.907 64.151 63.200 0.074 0.000 0.950 241 S HN 0.844 nan 8.310 nan 0.000 0.561 242 T N -0.954 113.647 114.554 0.078 0.000 3.035 242 T HA 0.001 4.351 4.350 0.000 0.000 0.268 242 T C 1.167 176.023 174.700 0.259 0.000 1.109 242 T CA 0.897 63.066 62.100 0.117 0.000 1.119 242 T CB -0.390 68.493 68.868 0.024 0.000 0.900 242 T HN 0.734 nan 8.240 nan 0.000 0.503 243 E N 1.485 121.795 120.200 0.183 0.000 2.099 243 E HA -0.008 4.342 4.350 0.000 0.000 0.191 243 E C 1.752 178.461 176.600 0.182 0.000 0.962 243 E CA 0.531 57.033 56.400 0.170 0.000 0.826 243 E CB -0.484 29.283 29.700 0.112 0.000 0.788 243 E HN 0.397 nan 8.360 nan 0.000 0.461 244 D N 1.550 122.057 120.400 0.179 0.000 2.123 244 D HA -0.112 4.529 4.640 0.000 0.000 0.196 244 D C 2.192 178.666 176.300 0.290 0.000 0.992 244 D CA 0.898 55.023 54.000 0.208 0.000 0.833 244 D CB -0.005 40.917 40.800 0.203 0.000 0.954 244 D HN -0.034 nan 8.370 nan 0.000 0.455 245 V N 1.150 121.262 119.914 0.329 0.000 2.295 245 V HA -0.263 3.858 4.120 0.000 0.000 0.246 245 V C 2.522 178.842 176.094 0.376 0.000 1.049 245 V CA 2.013 64.563 62.300 0.415 0.000 1.024 245 V CB -0.868 31.264 31.823 0.515 0.000 0.648 245 V HN 0.239 nan 8.190 nan 0.000 0.447 246 T N 0.487 115.232 114.554 0.317 0.000 2.624 246 T HA -0.296 4.054 4.350 0.000 0.000 0.268 246 T C 2.003 176.760 174.700 0.096 0.000 1.041 246 T CA 2.595 64.792 62.100 0.162 0.000 1.159 246 T CB -0.764 68.171 68.868 0.113 0.000 0.863 246 T HN 0.792 nan 8.240 nan 0.000 0.434 247 T N -1.504 113.104 114.554 0.090 0.000 2.833 247 T HA -0.161 4.189 4.350 0.000 0.000 0.269 247 T C 1.563 176.227 174.700 -0.061 0.000 1.054 247 T CA 0.920 63.019 62.100 -0.002 0.000 1.135 247 T CB -0.891 67.960 68.868 -0.027 0.000 0.869 247 T HN 0.576 nan 8.240 nan 0.000 0.466 248 W N 1.283 122.511 121.300 -0.119 0.000 2.961 248 W HA 0.422 5.083 4.660 0.001 0.000 0.240 248 W C 0.165 176.584 176.519 -0.167 0.000 1.305 248 W CA -0.838 56.346 57.345 -0.269 0.000 1.465 248 W CB -0.355 28.617 29.460 -0.813 0.000 1.135 248 W HN 0.236 nan 8.180 nan 0.000 0.688 249 I N 1.520 122.114 120.570 0.039 0.000 2.452 249 I HA -0.044 4.127 4.170 0.000 0.000 0.287 249 I C 0.613 176.638 176.117 -0.154 0.000 1.079 249 I CA 0.420 61.591 61.300 -0.215 0.000 1.387 249 I CB 0.673 38.494 38.000 -0.299 0.000 1.404 249 I HN -0.145 nan 8.210 nan 0.000 0.522 250 L N 6.361 127.489 121.223 -0.159 0.000 3.267 250 L HA 0.332 4.672 4.340 0.000 0.000 0.289 250 L C -0.835 175.995 176.870 -0.066 0.000 1.260 250 L CA -0.228 54.580 54.840 -0.054 0.000 1.034 250 L CB -0.363 41.735 42.059 0.065 0.000 1.413 250 L HN 0.588 nan 8.230 nan 0.000 0.594 251 N N -0.510 118.100 118.700 -0.150 0.000 2.225 251 N HA 0.329 5.070 4.740 0.000 0.000 0.298 251 N C 0.413 175.862 175.510 -0.101 0.000 1.076 251 N CA -0.864 52.126 53.050 -0.101 0.000 0.792 251 N CB 1.784 40.214 38.487 -0.096 0.000 1.498 251 N HN -0.107 nan 8.380 nan 0.000 0.474 252 R N 1.464 121.928 120.500 -0.061 0.000 2.066 252 R HA -0.121 4.219 4.340 0.000 0.000 0.232 252 R C 0.806 177.074 176.300 -0.053 0.000 1.131 252 R CA 1.585 57.653 56.100 -0.053 0.000 0.955 252 R CB 0.029 30.308 30.300 -0.034 0.000 0.851 252 R HN 0.807 nan 8.270 nan 0.000 0.432 253 E N -0.166 120.006 120.200 -0.047 0.000 2.267 253 E HA -0.125 4.226 4.350 0.000 0.000 0.197 253 E C 1.792 178.375 176.600 -0.030 0.000 0.998 253 E CA 1.211 57.590 56.400 -0.036 0.000 0.830 253 E CB -0.056 29.622 29.700 -0.037 0.000 0.751 253 E HN 0.196 nan 8.360 nan 0.000 0.491 254 V N 1.051 120.931 119.914 -0.057 0.000 2.992 254 V HA -0.004 4.116 4.120 0.000 0.000 0.250 254 V C 2.334 178.375 176.094 -0.088 0.000 1.090 254 V CA 1.148 63.414 62.300 -0.055 0.000 1.101 254 V CB 0.067 31.775 31.823 -0.192 0.000 0.743 254 V HN 0.381 nan 8.190 nan 0.000 0.468 255 A N 0.322 123.076 122.820 -0.110 0.000 1.841 255 A HA -0.218 4.102 4.320 0.000 0.000 0.214 255 A C 1.982 179.519 177.584 -0.078 0.000 1.195 255 A CA 1.847 53.822 52.037 -0.104 0.000 0.611 255 A CB -0.701 18.246 19.000 -0.089 0.000 0.835 255 A HN 0.488 nan 8.150 nan 0.000 0.443 256 D N -0.163 120.204 120.400 -0.055 0.000 2.191 256 D HA -0.209 4.431 4.640 0.000 0.000 0.195 256 D C 1.790 178.065 176.300 -0.041 0.000 1.003 256 D CA 1.843 55.820 54.000 -0.038 0.000 0.867 256 D CB -0.383 40.401 40.800 -0.027 0.000 0.926 256 D HN 0.686 nan 8.370 nan 0.000 0.450 257 E N -0.522 119.648 120.200 -0.049 0.000 2.107 257 E HA -0.128 4.222 4.350 0.000 0.000 0.191 257 E C 1.914 178.427 176.600 -0.146 0.000 0.982 257 E CA 0.451 56.813 56.400 -0.065 0.000 0.809 257 E CB -0.024 29.666 29.700 -0.017 0.000 0.756 257 E HN 0.065 nan 8.360 nan 0.000 0.459 258 M N 0.451 119.936 119.600 -0.193 0.000 2.086 258 M HA -0.140 4.340 4.480 0.000 0.000 0.261 258 M C 1.989 178.205 176.300 -0.139 0.000 1.067 258 M CA 1.351 56.489 55.300 -0.271 0.000 1.116 258 M CB -0.319 32.127 32.600 -0.256 0.000 1.348 258 M HN -0.033 nan 8.290 nan 0.000 0.407 259 V N 0.256 120.125 119.914 -0.074 0.000 2.219 259 V HA -0.381 3.739 4.120 0.000 0.000 0.248 259 V C 2.387 178.503 176.094 0.036 0.000 1.053 259 V CA 2.485 64.776 62.300 -0.016 0.000 1.009 259 V CB -1.189 30.628 31.823 -0.011 0.000 0.636 259 V HN 0.632 nan 8.190 nan 0.000 0.445 260 Q N -0.779 119.044 119.800 0.038 0.000 2.084 260 Q HA -0.326 4.015 4.340 0.000 0.000 0.215 260 Q C 2.192 178.305 176.000 0.189 0.000 1.020 260 Q CA 2.865 58.730 55.803 0.103 0.000 0.887 260 Q CB -0.223 28.533 28.738 0.030 0.000 0.975 260 Q HN 0.630 nan 8.270 nan 0.000 0.413 261 M N -1.103 118.581 119.600 0.140 0.000 2.394 261 M HA -0.095 4.386 4.480 0.000 0.000 0.264 261 M C 1.311 177.810 176.300 0.331 0.000 1.073 261 M CA 0.690 56.191 55.300 0.335 0.000 1.111 261 M CB 0.158 32.855 32.600 0.161 0.000 1.401 261 M HN 0.257 nan 8.290 nan 0.000 0.448 262 M N 0.180 119.886 119.600 0.177 0.000 2.383 262 M HA 0.273 4.753 4.480 0.000 0.000 0.247 262 M C 0.273 176.668 176.300 0.158 0.000 1.117 262 M CA -0.178 55.210 55.300 0.146 0.000 0.995 262 M CB -0.687 31.953 32.600 0.067 0.000 1.480 262 M HN 0.238 nan 8.290 nan 0.000 0.485 263 L N 4.803 126.147 121.223 0.202 0.000 2.578 263 L HA 0.066 4.406 4.340 0.000 0.000 0.279 263 L C -1.857 175.108 176.870 0.159 0.000 1.227 263 L CA -0.695 54.229 54.840 0.139 0.000 0.900 263 L CB 0.402 42.513 42.059 0.088 0.000 1.144 263 L HN 0.010 nan 8.230 nan 0.000 0.496 264 P HA 0.261 nan 4.420 nan 0.000 0.278 264 P C 0.143 177.514 177.300 0.118 0.000 1.258 264 P CA 0.276 63.438 63.100 0.103 0.000 0.811 264 P CB 1.282 33.021 31.700 0.066 0.000 1.063 265 G N 0.927 109.804 108.800 0.130 0.000 2.160 265 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 265 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 265 G C 0.547 175.604 174.900 0.261 0.000 1.022 265 G CA -0.171 45.018 45.100 0.147 0.000 0.741 265 G HN 0.514 nan 8.290 nan 0.000 0.508 266 Q N -0.172 119.815 119.800 0.312 0.000 2.219 266 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 266 Q C 1.048 177.311 176.000 0.439 0.000 0.854 266 Q CA 0.528 56.629 55.803 0.496 0.000 0.960 266 Q CB 0.160 29.245 28.738 0.578 0.000 1.116 266 Q HN 0.844 nan 8.270 nan 0.000 0.500 267 E N 0.328 120.643 120.200 0.191 0.000 2.539 267 E HA -0.243 4.107 4.350 0.000 0.000 0.253 267 E C 0.925 177.613 176.600 0.147 0.000 1.145 267 E CA 0.593 57.030 56.400 0.062 0.000 0.738 267 E CB -1.956 27.628 29.700 -0.192 0.000 1.308 267 E HN 0.558 nan 8.360 nan 0.000 0.409 268 I N -1.371 119.289 120.570 0.150 0.000 2.286 268 I HA -0.215 3.955 4.170 0.000 0.000 0.248 268 I C 1.963 178.159 176.117 0.131 0.000 1.115 268 I CA 1.970 63.344 61.300 0.124 0.000 1.392 268 I CB -0.277 37.707 38.000 -0.026 0.000 1.065 268 I HN 0.063 nan 8.210 nan 0.000 0.418 269 D N 1.203 121.656 120.400 0.087 0.000 2.348 269 D HA -0.068 4.572 4.640 0.000 0.000 0.211 269 D C 0.879 177.218 176.300 0.065 0.000 0.998 269 D CA -0.041 54.000 54.000 0.068 0.000 0.873 269 D CB -0.096 40.730 40.800 0.043 0.000 0.925 269 D HN 0.426 nan 8.370 nan 0.000 0.524 270 K N 0.684 121.122 120.400 0.064 0.000 2.414 270 K HA 0.187 4.508 4.320 0.000 0.000 0.272 270 K C 1.056 177.698 176.600 0.071 0.000 0.993 270 K CA 0.211 56.524 56.287 0.044 0.000 0.964 270 K CB 1.336 33.846 32.500 0.016 0.000 0.925 270 K HN -0.032 nan 8.250 nan 0.000 0.487 271 A N 4.067 126.910 122.820 0.039 0.000 1.835 271 A HA -0.149 4.171 4.320 0.000 0.000 0.215 271 A C -0.076 177.574 177.584 0.111 0.000 1.199 271 A CA 1.707 53.772 52.037 0.046 0.000 0.615 271 A CB -0.222 18.751 19.000 -0.045 0.000 0.838 271 A HN 0.833 nan 8.150 nan 0.000 0.444 272 D N -1.073 119.351 120.400 0.041 0.000 2.408 272 D HA 0.509 5.150 4.640 0.000 0.000 0.261 272 D C -0.698 175.771 176.300 0.281 0.000 1.190 272 D CA 0.041 54.115 54.000 0.124 0.000 0.910 272 D CB 1.391 42.048 40.800 -0.240 0.000 1.097 272 D HN 0.197 nan 8.370 nan 0.000 0.522 273 S N 0.937 116.802 115.700 0.275 0.000 2.638 273 S HA 0.340 4.811 4.470 0.000 0.000 0.302 273 S C 0.454 175.289 174.600 0.392 0.000 1.096 273 S CA -0.576 57.794 58.200 0.283 0.000 0.953 273 S CB 0.754 64.082 63.200 0.213 0.000 1.107 273 S HN 0.466 nan 8.310 nan 0.000 0.503 274 Y N 1.441 122.056 120.300 0.524 0.000 2.274 274 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 274 Y C 2.560 178.773 175.900 0.522 0.000 1.145 274 Y CA 1.441 59.888 58.100 0.578 0.000 1.203 274 Y CB -0.032 38.747 38.460 0.532 0.000 0.984 274 Y HN 0.619 nan 8.280 nan 0.000 0.533 275 M N 1.312 121.289 119.600 0.629 0.000 2.088 275 M HA -0.198 4.283 4.480 0.000 0.000 0.256 275 M C -1.130 175.241 176.300 0.118 0.000 1.071 275 M CA 2.201 57.750 55.300 0.415 0.000 1.097 275 M CB -1.744 31.131 32.600 0.458 0.000 1.315 275 M HN 0.023 nan 8.290 nan 0.000 0.406 276 P HA -0.127 nan 4.420 nan 0.000 0.221 276 P C 0.059 177.012 177.300 -0.579 0.000 1.145 276 P CA 1.339 63.920 63.100 -0.866 0.000 0.795 276 P CB -0.414 30.183 31.700 -1.837 0.000 0.775 277 Y N -0.648 119.613 120.300 -0.064 0.000 2.811 277 Y HA 0.221 4.772 4.550 0.000 0.000 0.330 277 Y C 1.715 177.622 175.900 0.012 0.000 1.081 277 Y CA -0.498 57.555 58.100 -0.080 0.000 1.408 277 Y CB -1.106 37.238 38.460 -0.193 0.000 1.235 277 Y HN -0.074 nan 8.280 nan 0.000 0.529 278 L N -2.510 118.794 121.223 0.135 0.000 2.376 278 L HA -0.046 4.295 4.340 0.000 0.000 0.219 278 L C 1.326 178.221 176.870 0.041 0.000 1.133 278 L CA 1.087 55.985 54.840 0.097 0.000 0.816 278 L CB -0.114 42.005 42.059 0.100 0.000 0.933 278 L HN 0.097 nan 8.230 nan 0.000 0.449 279 I N 0.731 121.332 120.570 0.053 0.000 2.339 279 I HA -0.100 4.070 4.170 0.000 0.000 0.245 279 I C 1.949 178.085 176.117 0.031 0.000 1.096 279 I CA 1.063 62.389 61.300 0.043 0.000 1.408 279 I CB -1.126 36.914 38.000 0.067 0.000 1.092 279 I HN 0.295 nan 8.210 nan 0.000 0.423 280 D N 0.501 120.907 120.400 0.010 0.000 2.194 280 D HA -0.092 4.549 4.640 0.000 0.000 0.204 280 D C 1.979 178.238 176.300 -0.068 0.000 0.964 280 D CA 0.933 54.899 54.000 -0.058 0.000 0.846 280 D CB -0.097 40.618 40.800 -0.142 0.000 0.962 280 D HN 0.160 nan 8.370 nan 0.000 0.490 281 F N 0.462 120.384 119.950 -0.047 0.000 2.748 281 F HA 0.176 4.703 4.527 0.001 0.000 0.299 281 F C 1.917 177.561 175.800 -0.259 0.000 1.154 281 F CA 0.503 58.408 58.000 -0.159 0.000 1.446 281 F CB -0.375 38.512 39.000 -0.188 0.000 1.112 281 F HN 0.021 nan 8.300 nan 0.000 0.584 282 G N 0.209 108.995 108.800 -0.023 0.000 2.147 282 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 282 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 282 G C 1.120 175.898 174.900 -0.204 0.000 1.005 282 G CA 0.431 45.487 45.100 -0.074 0.000 0.713 282 G HN 0.413 nan 8.290 nan 0.000 0.515 283 L N -0.491 120.543 121.223 -0.316 0.000 2.217 283 L HA 0.246 4.586 4.340 0.000 0.000 0.211 283 L C 1.517 178.299 176.870 -0.147 0.000 1.107 283 L CA 1.432 55.977 54.840 -0.493 0.000 0.783 283 L CB -0.048 41.702 42.059 -0.516 0.000 0.919 283 L HN 0.417 nan 8.230 nan 0.000 0.442 284 S N -1.826 113.828 115.700 -0.077 0.000 2.549 284 S HA 0.396 4.867 4.470 0.000 0.000 0.280 284 S C 0.389 174.979 174.600 -0.016 0.000 1.109 284 S CA -0.574 57.605 58.200 -0.035 0.000 0.905 284 S CB 2.043 65.214 63.200 -0.047 0.000 1.081 284 S HN 0.015 nan 8.310 nan 0.000 0.477 285 S N 2.020 117.713 115.700 -0.011 0.000 2.523 285 S HA 0.341 4.812 4.470 0.000 0.000 0.217 285 S C -0.106 174.486 174.600 -0.013 0.000 0.996 285 S CA -0.107 58.092 58.200 -0.002 0.000 0.921 285 S CB 0.100 63.304 63.200 0.007 0.000 0.829 285 S HN 0.554 nan 8.310 nan 0.000 0.495 286 K N 1.876 122.254 120.400 -0.037 0.000 2.637 286 K HA 0.337 4.658 4.320 0.000 0.000 0.248 286 K C -0.734 175.798 176.600 -0.113 0.000 0.971 286 K CA -0.050 56.202 56.287 -0.058 0.000 0.858 286 K CB 1.650 34.115 32.500 -0.057 0.000 1.170 286 K HN -0.007 nan 8.250 nan 0.000 0.443 287 S N 4.429 120.071 115.700 -0.095 0.000 2.537 287 S HA 0.171 4.641 4.470 0.000 0.000 0.286 287 S C -1.486 172.937 174.600 -0.294 0.000 1.299 287 S CA -0.979 57.133 58.200 -0.145 0.000 1.067 287 S CB 0.553 63.745 63.200 -0.013 0.000 0.864 287 S HN 0.521 nan 8.310 nan 0.000 0.494 288 P HA 0.091 nan 4.420 nan 0.000 0.245 288 P C -0.212 176.687 177.300 -0.667 0.000 1.206 288 P CA 0.594 63.207 63.100 -0.811 0.000 0.781 288 P CB -0.077 30.722 31.700 -1.501 0.000 0.994 289 Y N -0.083 120.172 120.300 -0.076 0.000 2.555 289 Y HA 0.199 4.750 4.550 0.000 0.000 0.259 289 Y C 1.477 177.393 175.900 0.027 0.000 1.179 289 Y CA -0.812 57.283 58.100 -0.008 0.000 1.230 289 Y CB -0.727 37.758 38.460 0.041 0.000 1.146 289 Y HN -0.078 nan 8.280 nan 0.000 0.526 290 S N -0.904 114.843 115.700 0.078 0.000 2.593 290 S HA 0.025 4.495 4.470 0.000 0.000 0.269 290 S C 1.558 176.196 174.600 0.063 0.000 1.334 290 S CA -0.001 58.238 58.200 0.065 0.000 1.015 290 S CB 1.548 64.756 63.200 0.013 0.000 0.912 290 S HN 0.275 nan 8.310 nan 0.000 0.541 291 S N 0.751 116.458 115.700 0.011 0.000 2.555 291 S HA 0.008 4.478 4.470 0.000 0.000 0.230 291 S C 1.067 175.638 174.600 -0.049 0.000 0.978 291 S CA 0.448 58.597 58.200 -0.084 0.000 0.934 291 S CB -0.667 62.269 63.200 -0.440 0.000 0.766 291 S HN 0.598 nan 8.310 nan 0.000 0.533 292 V N 0.619 120.523 119.914 -0.016 0.000 3.431 292 V HA 0.261 4.381 4.120 0.000 0.000 0.253 292 V C 2.136 178.235 176.094 0.009 0.000 1.184 292 V CA 0.492 62.790 62.300 -0.003 0.000 1.104 292 V CB -0.057 31.761 31.823 -0.008 0.000 0.799 292 V HN 0.237 nan 8.190 nan 0.000 0.462 293 K N 0.954 121.358 120.400 0.006 0.000 2.379 293 K HA 0.225 4.545 4.320 0.000 0.000 0.194 293 K C 0.215 176.828 176.600 0.021 0.000 1.031 293 K CA 0.316 56.599 56.287 -0.005 0.000 1.037 293 K CB 0.158 32.629 32.500 -0.048 0.000 0.824 293 K HN 0.485 nan 8.250 nan 0.000 0.516 294 N N 1.519 120.260 118.700 0.069 0.000 2.791 294 N HA 0.118 4.859 4.740 0.000 0.000 0.265 294 N C -2.388 173.262 175.510 0.233 0.000 1.580 294 N CA -0.961 52.172 53.050 0.137 0.000 0.809 294 N CB 1.686 40.251 38.487 0.131 0.000 1.178 294 N HN -0.066 nan 8.380 nan 0.000 0.499 295 P HA -0.005 nan 4.420 nan 0.000 0.217 295 P C 1.400 178.867 177.300 0.279 0.000 1.153 295 P CA 0.710 63.935 63.100 0.208 0.000 0.843 295 P CB 0.404 32.167 31.700 0.106 0.000 0.794 296 A N -0.599 122.340 122.820 0.197 0.000 2.024 296 A HA -0.187 4.133 4.320 0.000 0.000 0.220 296 A C 2.071 179.856 177.584 0.335 0.000 1.164 296 A CA 1.400 53.551 52.037 0.190 0.000 0.643 296 A CB -1.832 17.218 19.000 0.084 0.000 0.806 296 A HN 0.198 nan 8.150 nan 0.000 0.451 297 F N -1.008 119.074 119.950 0.221 0.000 2.270 297 F HA 0.039 4.567 4.527 0.001 0.000 0.295 297 F C 2.099 178.137 175.800 0.397 0.000 1.087 297 F CA 1.621 59.794 58.000 0.288 0.000 1.365 297 F CB -0.278 38.832 39.000 0.183 0.000 1.056 297 F HN 0.409 nan 8.300 nan 0.000 0.506 298 H N -0.841 118.454 119.070 0.375 0.000 2.423 298 H HA -0.170 4.387 4.556 0.000 0.000 0.297 298 H C 2.004 177.431 175.328 0.164 0.000 1.075 298 H CA 2.226 58.424 56.048 0.251 0.000 1.342 298 H CB -0.424 29.492 29.762 0.256 0.000 1.395 298 H HN 0.375 nan 8.280 nan 0.000 0.530 299 F N -0.685 119.372 119.950 0.177 0.000 2.039 299 F HA -0.183 4.344 4.527 0.000 0.000 0.294 299 F C 2.255 178.086 175.800 0.052 0.000 1.130 299 F CA 1.842 59.903 58.000 0.101 0.000 1.189 299 F CB -0.803 38.286 39.000 0.148 0.000 0.983 299 F HN 0.325 nan 8.300 nan 0.000 0.471 300 W N 1.517 122.871 121.300 0.090 0.000 2.301 300 W HA -0.181 4.479 4.660 0.001 0.000 0.325 300 W C 2.409 178.790 176.519 -0.231 0.000 1.250 300 W CA 2.745 60.071 57.345 -0.031 0.000 1.261 300 W CB -1.157 28.312 29.460 0.015 0.000 1.157 300 W HN 0.141 nan 8.180 nan 0.000 0.473 301 G N -0.532 108.039 108.800 -0.382 0.000 2.440 301 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 301 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 301 G C 1.341 175.936 174.900 -0.509 0.000 1.154 301 G CA 1.397 46.096 45.100 -0.667 0.000 0.767 301 G HN 0.391 nan 8.290 nan 0.000 0.552 302 Q N -0.657 118.890 119.800 -0.421 0.000 2.062 302 Q HA 0.128 4.468 4.340 0.000 0.000 0.196 302 Q C 2.409 178.198 176.000 -0.352 0.000 0.967 302 Q CA 0.689 56.283 55.803 -0.348 0.000 0.832 302 Q CB -0.418 28.111 28.738 -0.348 0.000 0.899 302 Q HN 0.397 nan 8.270 nan 0.000 0.442 303 L N -0.142 120.806 121.223 -0.457 0.000 2.131 303 L HA -0.140 4.200 4.340 0.000 0.000 0.210 303 L C 1.813 178.486 176.870 -0.328 0.000 1.092 303 L CA 1.902 56.512 54.840 -0.382 0.000 0.759 303 L CB -0.699 41.063 42.059 -0.494 0.000 0.903 303 L HN 0.215 nan 8.230 nan 0.000 0.435 304 T N -0.336 113.939 114.554 -0.465 0.000 2.737 304 T HA -0.102 4.248 4.350 0.000 0.000 0.265 304 T C 1.940 176.378 174.700 -0.436 0.000 1.038 304 T CA 1.249 63.040 62.100 -0.514 0.000 1.144 304 T CB -0.537 67.865 68.868 -0.776 0.000 0.866 304 T HN 0.513 nan 8.240 nan 0.000 0.434 305 A N 1.566 124.146 122.820 -0.399 0.000 1.883 305 A HA -0.067 4.253 4.320 0.000 0.000 0.217 305 A C 2.274 179.726 177.584 -0.219 0.000 1.186 305 A CA 1.587 53.439 52.037 -0.309 0.000 0.624 305 A CB -0.967 17.910 19.000 -0.206 0.000 0.822 305 A HN 0.411 nan 8.150 nan 0.000 0.444 306 L N -0.878 120.233 121.223 -0.187 0.000 2.012 306 L HA -0.151 4.189 4.340 0.000 0.000 0.210 306 L C 2.106 178.889 176.870 -0.146 0.000 1.073 306 L CA 1.783 56.542 54.840 -0.135 0.000 0.748 306 L CB -0.535 41.456 42.059 -0.113 0.000 0.891 306 L HN 0.257 nan 8.230 nan 0.000 0.431 307 L N -0.690 120.428 121.223 -0.175 0.000 2.191 307 L HA -0.121 4.219 4.340 0.000 0.000 0.212 307 L C 2.042 178.822 176.870 -0.150 0.000 1.103 307 L CA 1.450 56.186 54.840 -0.173 0.000 0.769 307 L CB -0.829 41.117 42.059 -0.187 0.000 0.908 307 L HN 0.275 nan 8.230 nan 0.000 0.438 308 L N -1.155 119.956 121.223 -0.187 0.000 2.653 308 L HA 0.063 4.403 4.340 0.000 0.000 0.232 308 L C 0.552 177.325 176.870 -0.161 0.000 1.169 308 L CA -0.082 54.647 54.840 -0.185 0.000 0.951 308 L CB -0.115 41.771 42.059 -0.288 0.000 1.181 308 L HN 0.235 nan 8.230 nan 0.000 0.460 309 R N -1.373 119.043 120.500 -0.140 0.000 3.795 309 R HA -0.137 4.203 4.340 0.000 0.000 0.417 309 R C 0.447 176.695 176.300 -0.086 0.000 1.081 309 R CA 0.765 56.797 56.100 -0.113 0.000 1.031 309 R CB -2.381 27.855 30.300 -0.107 0.000 1.671 309 R HN 0.294 nan 8.270 nan 0.000 0.523 310 S N -0.610 115.044 115.700 -0.078 0.000 2.560 310 S HA 0.186 4.656 4.470 0.000 0.000 0.284 310 S C 1.468 176.064 174.600 -0.006 0.000 1.327 310 S CA 0.482 58.684 58.200 0.004 0.000 1.055 310 S CB 0.904 64.164 63.200 0.100 0.000 0.868 310 S HN 0.301 nan 8.310 nan 0.000 0.506 311 T N 5.595 120.152 114.554 0.005 0.000 2.814 311 T HA -0.061 4.290 4.350 0.000 0.000 0.254 311 T C 1.991 176.664 174.700 -0.045 0.000 1.037 311 T CA 1.099 63.183 62.100 -0.027 0.000 1.143 311 T CB -0.228 68.621 68.868 -0.031 0.000 0.866 311 T HN 0.830 nan 8.240 nan 0.000 0.431 312 R N 2.192 122.645 120.500 -0.077 0.000 2.096 312 R HA 0.160 4.500 4.340 0.000 0.000 0.235 312 R C 2.647 178.884 176.300 -0.105 0.000 1.127 312 R CA 1.236 57.259 56.100 -0.127 0.000 0.968 312 R CB -0.891 29.257 30.300 -0.253 0.000 0.861 312 R HN 0.328 nan 8.270 nan 0.000 0.440 313 A N 2.263 125.035 122.820 -0.080 0.000 1.873 313 A HA -0.255 4.065 4.320 0.000 0.000 0.218 313 A C 2.287 179.835 177.584 -0.061 0.000 1.193 313 A CA 1.828 53.820 52.037 -0.074 0.000 0.629 313 A CB -0.803 18.163 19.000 -0.057 0.000 0.826 313 A HN 0.469 nan 8.150 nan 0.000 0.447 314 R N -0.695 119.775 120.500 -0.049 0.000 2.265 314 R HA -0.267 4.073 4.340 0.000 0.000 0.256 314 R C 1.017 177.304 176.300 -0.022 0.000 1.120 314 R CA 2.338 58.417 56.100 -0.035 0.000 0.956 314 R CB -0.379 29.899 30.300 -0.036 0.000 0.925 314 R HN 0.596 nan 8.270 nan 0.000 0.448 315 N N -0.347 118.338 118.700 -0.026 0.000 2.270 315 N HA 0.111 4.851 4.740 0.000 0.000 0.198 315 N C -0.655 174.858 175.510 0.006 0.000 1.117 315 N CA 0.498 53.540 53.050 -0.012 0.000 0.845 315 N CB 0.861 39.336 38.487 -0.021 0.000 0.980 315 N HN 0.256 nan 8.380 nan 0.000 0.486 316 A N 1.838 124.663 122.820 0.008 0.000 2.462 316 A HA 0.170 4.490 4.320 0.000 0.000 0.243 316 A C 0.937 178.578 177.584 0.095 0.000 1.076 316 A CA -0.412 51.661 52.037 0.060 0.000 0.773 316 A CB 0.445 19.463 19.000 0.031 0.000 1.010 316 A HN 0.247 nan 8.150 nan 0.000 0.493 317 R N 2.443 123.026 120.500 0.137 0.000 2.641 317 R HA 0.190 4.531 4.340 0.000 0.000 0.269 317 R C -0.538 175.868 176.300 0.177 0.000 1.074 317 R CA -0.048 56.124 56.100 0.119 0.000 1.133 317 R CB 0.554 30.903 30.300 0.080 0.000 1.029 317 R HN 0.781 nan 8.270 nan 0.000 0.488 318 Q N 3.507 123.399 119.800 0.153 0.000 2.394 318 Q HA 0.348 4.688 4.340 0.000 0.000 0.259 318 Q C -2.292 173.829 176.000 0.201 0.000 1.021 318 Q CA -2.074 53.855 55.803 0.211 0.000 0.805 318 Q CB 1.551 30.378 28.738 0.148 0.000 1.226 318 Q HN 0.445 nan 8.270 nan 0.000 0.476 319 P HA -0.071 nan 4.420 nan 0.000 0.270 319 P C -1.020 176.390 177.300 0.183 0.000 1.216 319 P CA 0.451 63.658 63.100 0.179 0.000 0.788 319 P CB 0.586 32.401 31.700 0.192 0.000 0.883 320 D N 0.628 121.098 120.400 0.116 0.000 2.272 320 D HA 0.137 4.778 4.640 0.000 0.000 0.247 320 D C -0.236 176.078 176.300 0.022 0.000 0.990 320 D CA -0.151 53.918 54.000 0.115 0.000 0.931 320 D CB 0.463 41.309 40.800 0.077 0.000 1.195 320 D HN 0.360 nan 8.370 nan 0.000 0.477 321 D N 0.366 120.756 120.400 -0.018 0.000 2.686 321 D HA -0.166 4.474 4.640 0.000 0.000 0.235 321 D C 0.195 176.365 176.300 -0.217 0.000 1.160 321 D CA 0.732 54.664 54.000 -0.113 0.000 0.645 321 D CB -1.558 39.210 40.800 -0.053 0.000 1.039 321 D HN 0.436 nan 8.370 nan 0.000 0.423 322 I N -3.066 117.234 120.570 -0.450 0.000 3.023 322 I HA 0.525 4.695 4.170 0.000 0.000 0.312 322 I C 0.446 176.087 176.117 -0.794 0.000 1.056 322 I CA -1.354 59.643 61.300 -0.505 0.000 1.033 322 I CB 1.543 39.301 38.000 -0.403 0.000 1.233 322 I HN -0.134 nan 8.210 nan 0.000 0.462 323 E N 1.520 121.409 120.200 -0.518 0.000 2.089 323 E HA 0.242 4.593 4.350 0.000 0.000 0.284 323 E C -0.863 175.485 176.600 -0.420 0.000 1.023 323 E CA -0.508 55.632 56.400 -0.434 0.000 0.819 323 E CB 0.657 30.244 29.700 -0.188 0.000 1.076 323 E HN 0.676 nan 8.360 nan 0.000 0.396 324 Y N 1.899 122.066 120.300 -0.221 0.000 2.201 324 Y HA -0.094 4.457 4.550 0.001 0.000 0.292 324 Y C 2.378 178.279 175.900 0.002 0.000 1.119 324 Y CA 0.727 58.652 58.100 -0.291 0.000 1.127 324 Y CB -0.225 38.049 38.460 -0.310 0.000 1.019 324 Y HN 0.564 nan 8.280 nan 0.000 0.514 325 T N -2.434 112.243 114.554 0.204 0.000 4.036 325 T HA 0.083 4.434 4.350 0.000 0.000 0.251 325 T C 0.786 175.574 174.700 0.146 0.000 0.981 325 T CA 0.770 62.975 62.100 0.174 0.000 0.945 325 T CB -0.299 68.646 68.868 0.129 0.000 1.186 325 T HN 0.293 nan 8.240 nan 0.000 0.658 326 S N -1.175 114.623 115.700 0.165 0.000 3.897 326 S HA 0.164 4.634 4.470 0.000 0.000 0.214 326 S C 0.977 175.703 174.600 0.209 0.000 1.102 326 S CA -0.189 58.102 58.200 0.151 0.000 1.116 326 S CB -0.407 62.839 63.200 0.076 0.000 1.288 326 S HN 0.312 nan 8.310 nan 0.000 0.458 327 L N 2.647 124.005 121.223 0.225 0.000 2.156 327 L HA 0.088 4.428 4.340 0.000 0.000 0.208 327 L C 2.864 180.057 176.870 0.538 0.000 1.095 327 L CA 2.462 57.526 54.840 0.374 0.000 0.770 327 L CB -1.211 41.075 42.059 0.378 0.000 0.914 327 L HN 0.709 nan 8.230 nan 0.000 0.439 328 T N -3.786 111.103 114.554 0.559 0.000 2.737 328 T HA -0.235 4.116 4.350 0.000 0.000 0.265 328 T C 2.054 177.005 174.700 0.419 0.000 1.038 328 T CA 1.934 64.370 62.100 0.560 0.000 1.144 328 T CB -0.755 68.487 68.868 0.623 0.000 0.866 328 T HN 0.359 nan 8.240 nan 0.000 0.434 329 T N 0.986 115.753 114.554 0.356 0.000 2.759 329 T HA 0.003 4.353 4.350 0.000 0.000 0.269 329 T C 2.252 177.089 174.700 0.228 0.000 1.042 329 T CA 1.920 64.195 62.100 0.292 0.000 1.140 329 T CB -1.023 68.014 68.868 0.283 0.000 0.864 329 T HN 0.593 nan 8.240 nan 0.000 0.455 330 A N 1.034 124.025 122.820 0.284 0.000 1.883 330 A HA 0.172 4.492 4.320 0.000 0.000 0.217 330 A C 2.757 180.567 177.584 0.376 0.000 1.186 330 A CA 1.991 54.224 52.037 0.327 0.000 0.624 330 A CB -1.604 17.628 19.000 0.387 0.000 0.822 330 A HN 0.663 nan 8.150 nan 0.000 0.444 331 G N -0.729 108.283 108.800 0.353 0.000 2.421 331 G HA2 -0.088 3.873 3.960 0.000 0.000 0.217 331 G HA3 -0.088 3.873 3.960 0.000 0.000 0.217 331 G C 1.485 176.372 174.900 -0.022 0.000 1.143 331 G CA 0.783 45.917 45.100 0.057 0.000 0.784 331 G HN 0.405 nan 8.290 nan 0.000 0.541 332 L N 0.044 121.315 121.223 0.079 0.000 2.017 332 L HA -0.019 4.321 4.340 0.000 0.000 0.208 332 L C 2.671 179.507 176.870 -0.057 0.000 1.073 332 L CA 1.769 56.619 54.840 0.017 0.000 0.745 332 L CB -0.583 41.574 42.059 0.164 0.000 0.894 332 L HN 0.277 nan 8.230 nan 0.000 0.432 333 L N -0.352 120.851 121.223 -0.034 0.000 1.955 333 L HA -0.303 4.037 4.340 0.000 0.000 0.213 333 L C 2.602 179.334 176.870 -0.230 0.000 1.072 333 L CA 2.054 56.840 54.840 -0.089 0.000 0.755 333 L CB -1.210 40.775 42.059 -0.123 0.000 0.888 333 L HN 0.328 nan 8.230 nan 0.000 0.432 334 Y N 0.573 120.621 120.300 -0.420 0.000 2.114 334 Y HA -0.319 4.232 4.550 0.001 0.000 0.282 334 Y C 2.371 177.774 175.900 -0.829 0.000 1.165 334 Y CA 1.552 59.074 58.100 -0.963 0.000 1.148 334 Y CB -1.133 36.926 38.460 -0.668 0.000 0.972 334 Y HN 0.343 nan 8.280 nan 0.000 0.504 335 A N -0.551 121.915 122.820 -0.590 0.000 1.865 335 A HA -0.286 4.034 4.320 0.000 0.000 0.217 335 A C 2.305 179.548 177.584 -0.570 0.000 1.191 335 A CA 1.753 53.440 52.037 -0.584 0.000 0.623 335 A CB -1.798 16.985 19.000 -0.362 0.000 0.826 335 A HN 0.680 nan 8.150 nan 0.000 0.444 336 Y N 0.560 120.480 120.300 -0.633 0.000 2.151 336 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 336 Y C 2.650 178.041 175.900 -0.848 0.000 1.166 336 Y CA 1.612 59.248 58.100 -0.772 0.000 1.163 336 Y CB -0.340 37.822 38.460 -0.496 0.000 0.974 336 Y HN 0.372 nan 8.280 nan 0.000 0.511 337 A N -0.267 121.921 122.820 -1.052 0.000 1.842 337 A HA -0.248 4.072 4.320 0.000 0.000 0.217 337 A C 2.286 179.389 177.584 -0.801 0.000 1.206 337 A CA 2.587 53.800 52.037 -1.374 0.000 0.630 337 A CB -1.479 16.541 19.000 -1.634 0.000 0.839 337 A HN 0.328 nan 8.150 nan 0.000 0.447 338 V N -0.003 119.453 119.914 -0.764 0.000 2.324 338 V HA -0.235 3.885 4.120 0.000 0.000 0.250 338 V C 2.751 178.581 176.094 -0.440 0.000 1.060 338 V CA 2.213 64.173 62.300 -0.566 0.000 1.042 338 V CB -1.539 29.869 31.823 -0.690 0.000 0.650 338 V HN 0.674 nan 8.190 nan 0.000 0.450 339 G N -0.419 108.076 108.800 -0.508 0.000 2.448 339 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 339 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 339 G C 1.727 176.409 174.900 -0.363 0.000 1.135 339 G CA 1.065 45.947 45.100 -0.364 0.000 0.784 339 G HN 0.661 nan 8.290 nan 0.000 0.543 340 S N -0.890 114.485 115.700 -0.541 0.000 2.558 340 S HA 0.271 4.741 4.470 0.000 0.000 0.217 340 S C 0.777 175.238 174.600 -0.232 0.000 0.975 340 S CA 0.202 58.145 58.200 -0.429 0.000 0.912 340 S CB 0.284 63.076 63.200 -0.680 0.000 0.776 340 S HN -0.020 nan 8.310 nan 0.000 0.526 341 S N 1.815 117.394 115.700 -0.200 0.000 2.539 341 S HA 0.701 5.171 4.470 0.000 0.000 0.235 341 S C -0.387 174.155 174.600 -0.098 0.000 1.326 341 S CA -0.651 57.490 58.200 -0.098 0.000 1.183 341 S CB 1.102 64.296 63.200 -0.011 0.000 1.073 341 S HN 0.638 nan 8.310 nan 0.000 0.480 342 A N 2.523 125.293 122.820 -0.084 0.000 2.354 342 A HA 0.430 4.750 4.320 0.000 0.000 0.281 342 A C 0.761 178.316 177.584 -0.049 0.000 1.174 342 A CA -0.515 51.479 52.037 -0.073 0.000 0.828 342 A CB -0.120 18.841 19.000 -0.065 0.000 1.099 342 A HN 0.731 nan 8.150 nan 0.000 0.516 343 D N 1.894 122.266 120.400 -0.046 0.000 2.978 343 D HA -0.264 4.376 4.640 0.000 0.000 0.235 343 D C 0.481 176.763 176.300 -0.029 0.000 1.081 343 D CA 1.957 55.938 54.000 -0.032 0.000 0.925 343 D CB -0.517 40.262 40.800 -0.035 0.000 1.070 343 D HN 0.509 nan 8.370 nan 0.000 0.494 344 L N -0.330 120.874 121.223 -0.032 0.000 3.290 344 L HA -0.139 4.201 4.340 0.000 0.000 0.575 344 L C -0.458 176.394 176.870 -0.030 0.000 1.005 344 L CA 0.893 55.716 54.840 -0.028 0.000 1.235 344 L CB -1.971 40.072 42.059 -0.026 0.000 1.196 344 L HN 0.492 nan 8.230 nan 0.000 0.640 345 A N 4.119 126.917 122.820 -0.036 0.000 2.594 345 A HA 0.511 4.831 4.320 0.000 0.000 0.296 345 A C -0.301 177.252 177.584 -0.052 0.000 1.061 345 A CA -0.574 51.433 52.037 -0.050 0.000 0.689 345 A CB 1.411 20.371 19.000 -0.066 0.000 1.280 345 A HN 0.607 nan 8.150 nan 0.000 0.406 346 Q N 0.475 120.240 119.800 -0.058 0.000 2.330 346 Q HA 0.160 4.501 4.340 0.000 0.000 0.279 346 Q C 0.121 176.068 176.000 -0.089 0.000 1.024 346 Q CA 0.303 56.078 55.803 -0.046 0.000 0.900 346 Q CB 0.546 29.259 28.738 -0.042 0.000 1.221 346 Q HN 0.673 nan 8.270 nan 0.000 0.396 347 Q N 2.836 122.594 119.800 -0.070 0.000 2.431 347 Q HA 0.189 4.530 4.340 0.000 0.000 0.244 347 Q C -0.496 175.204 176.000 -0.500 0.000 0.880 347 Q CA 0.685 56.336 55.803 -0.253 0.000 0.954 347 Q CB 0.767 29.383 28.738 -0.203 0.000 1.105 347 Q HN 0.510 nan 8.270 nan 0.000 0.558 348 F N 0.249 120.179 119.950 -0.034 0.000 2.593 348 F HA 0.523 5.051 4.527 0.000 0.000 0.320 348 F C 0.169 175.954 175.800 -0.026 0.000 1.060 348 F CA -1.135 56.849 58.000 -0.027 0.000 0.940 348 F CB 1.766 40.753 39.000 -0.022 0.000 1.268 348 F HN 0.004 nan 8.300 nan 0.000 0.475 349 C N -0.802 118.599 119.300 0.169 0.000 3.241 349 C HA 0.859 5.319 4.460 0.000 0.000 0.312 349 C C -0.918 174.118 174.990 0.076 0.000 1.350 349 C CA -0.910 58.161 59.018 0.088 0.000 1.415 349 C CB 1.284 29.047 27.740 0.038 0.000 1.770 349 C HN 0.613 nan 8.230 nan 0.000 0.466 350 V N 2.766 122.710 119.914 0.050 0.000 2.435 350 V HA 0.620 4.740 4.120 0.000 0.000 0.263 350 V C 1.420 177.532 176.094 0.030 0.000 1.087 350 V CA 0.866 63.188 62.300 0.037 0.000 1.253 350 V CB -0.422 31.417 31.823 0.027 0.000 1.462 350 V HN 2.042 nan 8.190 nan 0.000 0.547 351 G N 1.365 110.184 108.800 0.031 0.000 2.562 351 G HA2 -0.322 3.639 3.960 0.000 0.000 0.241 351 G HA3 -0.322 3.639 3.960 0.000 0.000 0.241 351 G C 0.401 175.319 174.900 0.030 0.000 1.120 351 G CA 0.531 45.647 45.100 0.028 0.000 0.673 351 G HN 0.632 nan 8.290 nan 0.000 0.519 352 D N 1.537 121.954 120.400 0.029 0.000 2.339 352 D HA 0.408 5.049 4.640 0.000 0.000 0.256 352 D C -0.348 175.970 176.300 0.031 0.000 1.214 352 D CA -0.026 53.992 54.000 0.030 0.000 0.877 352 D CB 0.301 41.116 40.800 0.025 0.000 1.111 352 D HN 0.261 nan 8.370 nan 0.000 0.478 353 N N 3.529 122.251 118.700 0.037 0.000 2.242 353 N HA 0.209 4.949 4.740 0.000 0.000 0.292 353 N C -0.729 174.809 175.510 0.046 0.000 1.125 353 N CA -0.590 52.478 53.050 0.030 0.000 0.783 353 N CB 1.982 40.492 38.487 0.039 0.000 1.558 353 N HN 0.233 nan 8.380 nan 0.000 0.472 354 K N 1.368 121.774 120.400 0.011 0.000 2.520 354 K HA 0.483 4.803 4.320 0.000 0.000 0.256 354 K C -1.015 175.630 176.600 0.075 0.000 1.033 354 K CA -0.122 56.186 56.287 0.034 0.000 1.007 354 K CB 0.676 33.175 32.500 -0.001 0.000 1.330 354 K HN 0.681 nan 8.250 nan 0.000 0.507 355 Y N -2.229 118.069 120.300 -0.004 0.000 2.927 355 Y HA 0.038 4.589 4.550 0.001 0.000 0.392 355 Y C -1.232 174.665 175.900 -0.005 0.000 1.159 355 Y CA -0.545 57.552 58.100 -0.006 0.000 1.220 355 Y CB 1.742 40.199 38.460 -0.005 0.000 1.506 355 Y HN 0.550 nan 8.280 nan 0.000 0.481 356 T N 3.323 118.095 114.554 0.362 0.000 3.999 356 T HA 0.294 4.645 4.350 0.000 0.000 0.257 356 T C -2.673 172.110 174.700 0.139 0.000 0.606 356 T CA -0.533 61.668 62.100 0.168 0.000 0.973 356 T CB 0.279 69.201 68.868 0.091 0.000 1.182 356 T HN 0.491 nan 8.240 nan 0.000 0.494 357 P HA 0.450 nan 4.420 nan 0.000 0.197 357 P C 0.090 177.402 177.300 0.021 0.000 1.188 357 P CA 0.606 63.730 63.100 0.040 0.000 0.873 357 P CB 0.357 32.033 31.700 -0.039 0.000 0.712 358 D N 0.150 120.549 120.400 -0.001 0.000 3.060 358 D HA 0.068 4.709 4.640 0.000 0.000 0.245 358 D C 0.581 176.882 176.300 0.001 0.000 1.274 358 D CA 0.163 54.162 54.000 -0.001 0.000 0.864 358 D CB -0.309 40.486 40.800 -0.009 0.000 1.073 358 D HN 0.138 nan 8.370 nan 0.000 0.473 359 D N -0.895 119.511 120.400 0.009 0.000 2.589 359 D HA 0.046 4.687 4.640 0.000 0.000 0.262 359 D C 0.147 176.452 176.300 0.008 0.000 1.410 359 D CA 0.189 54.194 54.000 0.010 0.000 1.044 359 D CB 0.402 41.213 40.800 0.018 0.000 1.016 359 D HN -0.131 nan 8.370 nan 0.000 0.349 360 S N 0.397 116.103 115.700 0.010 0.000 3.455 360 S HA 0.184 4.655 4.470 0.000 0.000 0.288 360 S C 0.569 175.171 174.600 0.003 0.000 1.231 360 S CA 0.034 58.237 58.200 0.005 0.000 1.031 360 S CB -0.189 63.014 63.200 0.004 0.000 1.570 360 S HN 0.473 nan 8.310 nan 0.000 0.519 361 T N -0.078 114.477 114.554 0.002 0.000 2.310 361 T HA 0.403 4.754 4.350 0.000 0.000 0.157 361 T C 0.855 175.555 174.700 0.000 0.000 0.772 361 T CA 0.036 62.137 62.100 0.001 0.000 0.860 361 T CB -0.256 68.614 68.868 0.003 0.000 2.770 361 T HN 0.355 nan 8.240 nan 0.000 0.373 362 G N 1.178 109.979 108.800 0.001 0.000 2.444 362 G HA2 0.525 4.485 3.960 0.000 0.000 0.303 362 G HA3 0.525 4.485 3.960 0.000 0.000 0.303 362 G C 0.036 174.937 174.900 0.002 0.000 1.032 362 G CA -0.039 45.062 45.100 0.001 0.000 1.137 362 G HN 0.875 nan 8.290 nan 0.000 0.430 363 G N 1.194 109.995 108.800 0.003 0.000 2.638 363 G HA2 0.457 4.418 3.960 0.000 0.000 0.302 363 G HA3 0.457 4.418 3.960 0.000 0.000 0.302 363 G C 0.383 175.287 174.900 0.006 0.000 1.365 363 G CA -0.714 44.388 45.100 0.004 0.000 0.987 363 G HN 0.352 nan 8.290 nan 0.000 0.495 364 L N 0.473 121.700 121.223 0.007 0.000 2.209 364 L HA 0.206 4.547 4.340 0.000 0.000 0.207 364 L C 1.506 178.382 176.870 0.011 0.000 1.094 364 L CA 1.178 56.023 54.840 0.008 0.000 0.790 364 L CB 0.040 42.103 42.059 0.007 0.000 0.932 364 L HN 0.421 nan 8.230 nan 0.000 0.447 365 T N 0.180 114.741 114.554 0.013 0.000 3.154 365 T HA 0.401 4.751 4.350 0.000 0.000 0.381 365 T C -0.013 174.700 174.700 0.021 0.000 1.368 365 T CA -0.360 61.750 62.100 0.017 0.000 1.155 365 T CB 0.231 69.109 68.868 0.016 0.000 1.120 365 T HN 0.133 nan 8.240 nan 0.000 0.570 366 T N -0.680 113.890 114.554 0.026 0.000 3.418 366 T HA 0.228 4.578 4.350 0.000 0.000 0.315 366 T C 0.853 175.586 174.700 0.055 0.000 1.447 366 T CA -0.995 61.123 62.100 0.032 0.000 1.641 366 T CB -0.440 68.439 68.868 0.018 0.000 0.904 366 T HN 0.548 nan 8.240 nan 0.000 0.640 367 N N 1.217 119.958 118.700 0.069 0.000 2.571 367 N HA 0.169 4.909 4.740 0.000 0.000 0.189 367 N C 0.943 176.558 175.510 0.174 0.000 1.154 367 N CA -0.334 52.780 53.050 0.107 0.000 0.907 367 N CB 0.120 38.660 38.487 0.087 0.000 0.977 367 N HN 0.669 nan 8.380 nan 0.000 0.449 368 A N 1.392 124.284 122.820 0.120 0.000 2.327 368 A HA 0.409 4.730 4.320 0.000 0.000 0.255 368 A C -2.087 175.513 177.584 0.027 0.000 1.099 368 A CA -1.031 51.062 52.037 0.093 0.000 0.801 368 A CB -0.053 18.960 19.000 0.020 0.000 1.062 368 A HN 0.311 nan 8.150 nan 0.000 0.496 369 P HA 0.509 nan 4.420 nan 0.000 0.285 369 P C -2.786 174.025 177.300 -0.814 0.000 1.280 369 P CA -1.942 60.637 63.100 -0.868 0.000 0.862 369 P CB -0.504 30.470 31.700 -1.208 0.000 1.153 370 P HA -0.078 nan 4.420 nan 0.000 0.264 370 P C 1.084 178.127 177.300 -0.428 0.000 1.173 370 P CA 0.379 62.974 63.100 -0.842 0.000 0.761 370 P CB 0.266 31.139 31.700 -1.379 0.000 0.794 371 Q N 1.624 121.305 119.800 -0.198 0.000 2.124 371 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 371 Q C 0.994 177.009 176.000 0.026 0.000 0.977 371 Q CA 1.386 57.148 55.803 -0.069 0.000 0.850 371 Q CB -0.332 28.381 28.738 -0.043 0.000 0.901 371 Q HN 0.524 nan 8.270 nan 0.000 0.429 372 G N -0.002 108.860 108.800 0.103 0.000 3.252 372 G HA2 0.435 4.396 3.960 0.000 0.000 0.181 372 G HA3 0.435 4.396 3.960 0.000 0.000 0.181 372 G C -0.218 174.933 174.900 0.418 0.000 1.187 372 G CA -0.957 44.257 45.100 0.190 0.000 0.886 372 G HN 0.055 nan 8.290 nan 0.000 0.615 373 R N 0.135 120.849 120.500 0.357 0.000 2.507 373 R HA 0.206 4.546 4.340 0.000 0.000 0.298 373 R C -0.275 176.427 176.300 0.670 0.000 0.999 373 R CA -0.380 55.994 56.100 0.457 0.000 1.082 373 R CB 0.451 30.905 30.300 0.256 0.000 1.246 373 R HN 0.420 nan 8.270 nan 0.000 0.553 374 D N 0.608 121.316 120.400 0.515 0.000 2.455 374 D HA -0.044 4.596 4.640 0.000 0.000 0.241 374 D C 1.220 177.671 176.300 0.252 0.000 1.138 374 D CA 0.205 54.395 54.000 0.317 0.000 0.877 374 D CB 1.501 42.410 40.800 0.181 0.000 1.187 374 D HN -0.175 nan 8.370 nan 0.000 0.451 375 V N 4.118 123.906 119.914 -0.210 0.000 2.273 375 V HA -0.189 3.931 4.120 0.000 0.000 0.242 375 V C 2.555 178.473 176.094 -0.294 0.000 1.035 375 V CA 0.838 62.674 62.300 -0.773 0.000 1.013 375 V CB -0.706 30.531 31.823 -0.976 0.000 0.652 375 V HN 0.541 nan 8.190 nan 0.000 0.452 376 V N 0.318 120.139 119.914 -0.154 0.000 2.278 376 V HA -0.382 3.738 4.120 0.000 0.000 0.251 376 V C 2.499 178.612 176.094 0.031 0.000 1.062 376 V CA 2.639 64.910 62.300 -0.049 0.000 1.038 376 V CB -0.776 31.031 31.823 -0.028 0.000 0.646 376 V HN 0.636 nan 8.190 nan 0.000 0.447 377 E N -1.274 118.960 120.200 0.056 0.000 2.077 377 E HA -0.243 4.107 4.350 0.000 0.000 0.193 377 E C 2.010 178.674 176.600 0.107 0.000 0.989 377 E CA 1.835 58.269 56.400 0.057 0.000 0.800 377 E CB -0.196 29.518 29.700 0.022 0.000 0.746 377 E HN 0.708 nan 8.360 nan 0.000 0.452 378 W N 0.305 121.679 121.300 0.123 0.000 2.409 378 W HA -0.015 4.645 4.660 0.001 0.000 0.299 378 W C 2.023 178.754 176.519 0.354 0.000 1.203 378 W CA 0.470 57.976 57.345 0.269 0.000 1.298 378 W CB -0.222 29.459 29.460 0.367 0.000 1.127 378 W HN 0.108 nan 8.180 nan 0.000 0.528 379 L N 0.003 121.463 121.223 0.394 0.000 1.990 379 L HA -0.223 4.117 4.340 0.000 0.000 0.213 379 L C 2.739 179.804 176.870 0.325 0.000 1.072 379 L CA 1.779 56.816 54.840 0.327 0.000 0.755 379 L CB -1.517 40.618 42.059 0.127 0.000 0.889 379 L HN 0.136 nan 8.230 nan 0.000 0.432 380 G N -0.685 108.250 108.800 0.226 0.000 2.672 380 G HA2 -0.396 3.565 3.960 0.000 0.000 0.218 380 G HA3 -0.396 3.565 3.960 0.000 0.000 0.218 380 G C 1.178 176.214 174.900 0.227 0.000 1.238 380 G CA 1.121 46.324 45.100 0.172 0.000 0.791 380 G HN 0.587 nan 8.290 nan 0.000 0.606 381 W N 0.606 121.957 121.300 0.084 0.000 2.318 381 W HA -0.144 4.516 4.660 0.000 0.000 0.313 381 W C 2.193 178.833 176.519 0.202 0.000 1.221 381 W CA 1.954 59.348 57.345 0.083 0.000 1.266 381 W CB -0.591 28.853 29.460 -0.026 0.000 1.150 381 W HN 0.126 nan 8.180 nan 0.000 0.496 382 F N 1.589 121.742 119.950 0.338 0.000 2.216 382 F HA -0.136 4.391 4.527 0.000 0.000 0.300 382 F C 2.340 178.115 175.800 -0.043 0.000 1.085 382 F CA 2.097 60.163 58.000 0.110 0.000 1.326 382 F CB -0.584 38.681 39.000 0.443 0.000 1.027 382 F HN -0.116 nan 8.300 nan 0.000 0.497 383 E N -0.061 120.138 120.200 -0.003 0.000 2.268 383 E HA -0.172 4.178 4.350 0.000 0.000 0.195 383 E C 1.355 177.846 176.600 -0.181 0.000 0.995 383 E CA 0.851 57.188 56.400 -0.105 0.000 0.836 383 E CB -0.240 29.466 29.700 0.010 0.000 0.763 383 E HN 0.486 nan 8.360 nan 0.000 0.491 384 D N 0.119 120.392 120.400 -0.211 0.000 2.355 384 D HA -0.055 4.585 4.640 0.000 0.000 0.218 384 D C 0.466 176.578 176.300 -0.313 0.000 1.004 384 D CA 0.424 54.289 54.000 -0.225 0.000 0.880 384 D CB 0.286 40.969 40.800 -0.195 0.000 0.911 384 D HN 0.045 nan 8.370 nan 0.000 0.528 385 Q N 0.675 120.205 119.800 -0.450 0.000 2.268 385 Q HA 0.163 4.504 4.340 0.000 0.000 0.289 385 Q C -0.355 175.406 176.000 -0.399 0.000 0.893 385 Q CA -0.229 55.302 55.803 -0.455 0.000 1.057 385 Q CB -0.275 28.094 28.738 -0.616 0.000 1.173 385 Q HN 0.030 nan 8.270 nan 0.000 0.449 386 N N 1.597 120.114 118.700 -0.304 0.000 2.693 386 N HA -0.288 4.453 4.740 0.000 0.000 0.250 386 N C -0.720 174.592 175.510 -0.330 0.000 1.033 386 N CA 0.938 53.841 53.050 -0.245 0.000 0.747 386 N CB -0.514 37.879 38.487 -0.157 0.000 0.964 386 N HN 0.486 nan 8.380 nan 0.000 0.540 387 R N -1.638 118.498 120.500 -0.606 0.000 3.484 387 R HA -0.240 4.100 4.340 0.000 0.000 0.260 387 R C 0.130 176.052 176.300 -0.629 0.000 1.053 387 R CA 1.431 56.906 56.100 -1.041 0.000 0.703 387 R CB -1.099 28.952 30.300 -0.416 0.000 1.089 387 R HN 0.513 nan 8.270 nan 0.000 0.459 388 K N 0.934 121.062 120.400 -0.452 0.000 2.345 388 K HA 0.402 4.722 4.320 0.000 0.000 0.255 388 K C -2.587 174.043 176.600 0.049 0.000 0.934 388 K CA -2.249 53.994 56.287 -0.074 0.000 0.801 388 K CB 1.647 34.111 32.500 -0.059 0.000 1.137 388 K HN -0.295 nan 8.250 nan 0.000 0.424 389 P HA 0.003 nan 4.420 nan 0.000 0.267 389 P C -0.872 176.523 177.300 0.158 0.000 1.205 389 P CA -0.097 63.192 63.100 0.315 0.000 0.765 389 P CB 0.591 32.458 31.700 0.278 0.000 0.828 390 T N 2.563 117.208 114.554 0.152 0.000 2.919 390 T HA 0.139 4.490 4.350 0.000 0.000 0.302 390 T C -1.474 173.278 174.700 0.086 0.000 1.031 390 T CA -1.523 60.642 62.100 0.108 0.000 1.127 390 T CB 0.036 69.018 68.868 0.189 0.000 0.952 390 T HN 0.257 nan 8.240 nan 0.000 0.540 391 P HA -0.251 nan 4.420 nan 0.000 0.218 391 P C 1.262 178.613 177.300 0.085 0.000 1.154 391 P CA 1.342 64.489 63.100 0.078 0.000 0.872 391 P CB 0.099 31.842 31.700 0.072 0.000 0.790 392 D N -0.082 120.383 120.400 0.108 0.000 2.117 392 D HA -0.140 4.501 4.640 0.000 0.000 0.197 392 D C 1.960 178.311 176.300 0.085 0.000 0.987 392 D CA 1.484 55.569 54.000 0.142 0.000 0.829 392 D CB -0.246 40.688 40.800 0.223 0.000 0.961 392 D HN 0.179 nan 8.370 nan 0.000 0.460 393 M N -0.917 118.585 119.600 -0.165 0.000 2.254 393 M HA -0.084 4.396 4.480 0.000 0.000 0.265 393 M C 2.136 178.359 176.300 -0.128 0.000 1.066 393 M CA 0.908 55.865 55.300 -0.570 0.000 1.123 393 M CB -0.340 31.552 32.600 -1.180 0.000 1.388 393 M HN -0.119 nan 8.290 nan 0.000 0.425 394 M N 1.515 121.113 119.600 -0.003 0.000 2.117 394 M HA -0.179 4.301 4.480 0.000 0.000 0.262 394 M C 2.265 178.613 176.300 0.080 0.000 1.065 394 M CA 2.095 57.446 55.300 0.085 0.000 1.114 394 M CB -0.656 32.015 32.600 0.118 0.000 1.361 394 M HN 0.517 nan 8.290 nan 0.000 0.408 395 Q N -1.471 118.379 119.800 0.083 0.000 2.230 395 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 395 Q C 1.933 177.970 176.000 0.061 0.000 0.963 395 Q CA 1.580 57.427 55.803 0.073 0.000 0.866 395 Q CB -0.643 28.143 28.738 0.081 0.000 0.931 395 Q HN 0.672 nan 8.270 nan 0.000 0.452 396 Y N -0.133 120.165 120.300 -0.003 0.000 2.151 396 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 396 Y C 1.968 177.801 175.900 -0.112 0.000 1.166 396 Y CA 1.883 59.980 58.100 -0.004 0.000 1.163 396 Y CB -0.391 38.140 38.460 0.119 0.000 0.974 396 Y HN 0.248 nan 8.280 nan 0.000 0.511 397 A N 0.212 122.951 122.820 -0.134 0.000 1.855 397 A HA -0.204 4.117 4.320 0.000 0.000 0.215 397 A C 2.223 179.660 177.584 -0.245 0.000 1.191 397 A CA 1.822 53.619 52.037 -0.400 0.000 0.613 397 A CB -0.829 17.570 19.000 -1.002 0.000 0.829 397 A HN 0.514 nan 8.150 nan 0.000 0.442 398 K N -0.061 120.284 120.400 -0.091 0.000 2.059 398 K HA -0.229 4.091 4.320 0.000 0.000 0.212 398 K C 2.126 178.676 176.600 -0.082 0.000 1.050 398 K CA 2.007 58.282 56.287 -0.021 0.000 0.927 398 K CB -0.219 32.293 32.500 0.021 0.000 0.714 398 K HN 0.486 nan 8.250 nan 0.000 0.447 399 R N -0.284 120.135 120.500 -0.135 0.000 2.189 399 R HA -0.033 4.307 4.340 0.000 0.000 0.223 399 R C 2.304 178.475 176.300 -0.215 0.000 1.092 399 R CA 0.900 56.903 56.100 -0.160 0.000 0.989 399 R CB -0.213 29.983 30.300 -0.175 0.000 0.876 399 R HN 0.259 nan 8.270 nan 0.000 0.457 400 A N 1.083 123.729 122.820 -0.290 0.000 1.898 400 A HA -0.067 4.254 4.320 0.000 0.000 0.214 400 A C 2.290 179.775 177.584 -0.165 0.000 1.183 400 A CA 1.360 53.226 52.037 -0.285 0.000 0.622 400 A CB -0.237 18.538 19.000 -0.375 0.000 0.824 400 A HN 0.209 nan 8.150 nan 0.000 0.444 401 V N -1.508 118.337 119.914 -0.116 0.000 2.992 401 V HA 0.136 4.256 4.120 0.000 0.000 0.250 401 V C 1.554 177.625 176.094 -0.038 0.000 1.090 401 V CA 0.644 62.915 62.300 -0.049 0.000 1.101 401 V CB -1.483 30.355 31.823 0.025 0.000 0.743 401 V HN 0.620 nan 8.190 nan 0.000 0.468 402 M N 0.185 119.760 119.600 -0.042 0.000 1.876 402 M HA 0.294 4.775 4.480 0.000 0.000 0.216 402 M C 0.936 177.209 176.300 -0.044 0.000 1.334 402 M CA 0.783 56.061 55.300 -0.035 0.000 0.951 402 M CB -0.599 31.981 32.600 -0.033 0.000 1.271 402 M HN 0.056 nan 8.290 nan 0.000 0.414 403 S N 0.718 116.396 115.700 -0.038 0.000 3.378 403 S HA -0.079 4.391 4.470 0.000 0.000 0.365 403 S C -0.720 173.856 174.600 -0.041 0.000 0.951 403 S CA 0.670 58.846 58.200 -0.039 0.000 1.274 403 S CB -1.376 61.797 63.200 -0.045 0.000 0.915 403 S HN 0.598 nan 8.310 nan 0.000 0.513 404 L N 1.058 122.260 121.223 -0.034 0.000 2.661 404 L HA 0.510 4.850 4.340 0.000 0.000 0.263 404 L C -0.862 175.992 176.870 -0.026 0.000 0.956 404 L CA -0.360 54.460 54.840 -0.033 0.000 0.918 404 L CB 1.650 43.688 42.059 -0.036 0.000 1.280 404 L HN 0.315 nan 8.230 nan 0.000 0.416 405 Q N 1.456 121.242 119.800 -0.025 0.000 2.605 405 Q HA 0.778 5.118 4.340 0.000 0.000 0.296 405 Q C 0.388 176.377 176.000 -0.020 0.000 1.056 405 Q CA 0.543 56.334 55.803 -0.021 0.000 0.778 405 Q CB 2.212 30.938 28.738 -0.020 0.000 1.497 405 Q HN 0.793 nan 8.270 nan 0.000 0.443 406 G N 0.221 109.010 108.800 -0.018 0.000 2.143 406 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 406 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 406 G C -0.489 174.401 174.900 -0.016 0.000 0.991 406 G CA 0.300 45.389 45.100 -0.017 0.000 0.689 406 G HN 0.360 nan 8.290 nan 0.000 0.522 407 L N 0.216 121.431 121.223 -0.013 0.000 2.416 407 L HA 0.387 4.727 4.340 0.000 0.000 0.272 407 L C 1.491 178.358 176.870 -0.005 0.000 1.161 407 L CA -0.470 54.366 54.840 -0.008 0.000 0.845 407 L CB 0.434 42.491 42.059 -0.003 0.000 1.119 407 L HN 0.227 nan 8.230 nan 0.000 0.464 408 R N 1.735 122.234 120.500 -0.002 0.000 2.649 408 R HA 0.232 4.572 4.340 0.000 0.000 0.270 408 R C -0.228 176.077 176.300 0.009 0.000 1.105 408 R CA -0.636 55.464 56.100 -0.001 0.000 1.193 408 R CB 0.471 30.769 30.300 -0.003 0.000 1.120 408 R HN 0.533 nan 8.270 nan 0.000 0.561 409 E N 1.633 121.838 120.200 0.009 0.000 2.374 409 E HA 0.016 4.366 4.350 0.000 0.000 0.260 409 E C -0.209 176.407 176.600 0.027 0.000 1.101 409 E CA -0.475 55.934 56.400 0.016 0.000 0.907 409 E CB 0.471 30.177 29.700 0.011 0.000 1.014 409 E HN 0.291 nan 8.360 nan 0.000 0.427 410 K N -0.094 120.329 120.400 0.038 0.000 3.088 410 K HA -0.139 4.181 4.320 0.000 0.000 0.273 410 K C -0.727 175.912 176.600 0.064 0.000 1.111 410 K CA 0.959 57.276 56.287 0.050 0.000 0.803 410 K CB -2.441 30.084 32.500 0.041 0.000 1.226 410 K HN 0.692 nan 8.250 nan 0.000 0.485 411 T N -0.123 114.472 114.554 0.068 0.000 2.859 411 T HA 0.423 4.773 4.350 0.000 0.000 0.281 411 T C 1.974 176.732 174.700 0.096 0.000 1.005 411 T CA -1.020 61.120 62.100 0.068 0.000 1.025 411 T CB 1.639 70.532 68.868 0.042 0.000 0.977 411 T HN -0.178 nan 8.240 nan 0.000 0.458 412 I N 2.048 122.661 120.570 0.072 0.000 2.091 412 I HA -0.228 3.943 4.170 0.000 0.000 0.240 412 I C 2.751 178.918 176.117 0.083 0.000 1.046 412 I CA 2.234 63.558 61.300 0.039 0.000 1.306 412 I CB -1.869 36.084 38.000 -0.078 0.000 1.018 412 I HN 0.941 nan 8.210 nan 0.000 0.404 413 G N 0.917 109.738 108.800 0.036 0.000 2.599 413 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 413 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 413 G C 1.825 176.756 174.900 0.052 0.000 1.193 413 G CA 1.107 46.224 45.100 0.029 0.000 0.778 413 G HN 0.275 nan 8.290 nan 0.000 0.589 414 K N -0.273 120.162 120.400 0.058 0.000 2.032 414 K HA -0.152 4.168 4.320 0.000 0.000 0.209 414 K C 2.199 178.832 176.600 0.055 0.000 1.048 414 K CA 1.601 57.915 56.287 0.045 0.000 0.927 414 K CB -0.533 31.993 32.500 0.043 0.000 0.712 414 K HN 0.474 nan 8.250 nan 0.000 0.441 415 Y N 0.938 121.235 120.300 -0.006 0.000 2.165 415 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 415 Y C 2.020 177.920 175.900 -0.000 0.000 1.155 415 Y CA 1.912 60.008 58.100 -0.007 0.000 1.164 415 Y CB -0.392 38.086 38.460 0.030 0.000 0.978 415 Y HN 0.118 nan 8.280 nan 0.000 0.513 416 A N 0.218 123.111 122.820 0.121 0.000 1.902 416 A HA -0.207 4.114 4.320 0.000 0.000 0.217 416 A C 2.202 179.821 177.584 0.060 0.000 1.181 416 A CA 1.976 54.094 52.037 0.135 0.000 0.623 416 A CB -0.726 18.397 19.000 0.205 0.000 0.818 416 A HN 0.510 nan 8.150 nan 0.000 0.443 417 K N -0.033 120.373 120.400 0.010 0.000 2.025 417 K HA -0.059 4.261 4.320 0.000 0.000 0.207 417 K C 2.145 178.703 176.600 -0.069 0.000 1.049 417 K CA 1.835 58.119 56.287 -0.004 0.000 0.933 417 K CB -0.349 32.146 32.500 -0.009 0.000 0.714 417 K HN 0.326 nan 8.250 nan 0.000 0.438 418 S N 0.447 116.065 115.700 -0.137 0.000 2.399 418 S HA -0.149 4.322 4.470 0.000 0.000 0.231 418 S C 1.742 176.191 174.600 -0.252 0.000 1.022 418 S CA 1.493 59.591 58.200 -0.170 0.000 0.983 418 S CB -0.310 62.784 63.200 -0.176 0.000 0.803 418 S HN 0.415 nan 8.310 nan 0.000 0.480 419 E N 0.843 120.790 120.200 -0.421 0.000 2.008 419 E HA -0.007 4.343 4.350 0.000 0.000 0.191 419 E C 1.383 177.723 176.600 -0.434 0.000 0.986 419 E CA 1.378 57.428 56.400 -0.583 0.000 0.807 419 E CB -0.257 28.842 29.700 -1.002 0.000 0.766 419 E HN 0.563 nan 8.360 nan 0.000 0.450 420 F N -0.506 119.378 119.950 -0.111 0.000 2.664 420 F HA 0.161 4.688 4.527 0.000 0.000 0.296 420 F C 0.523 176.294 175.800 -0.049 0.000 1.125 420 F CA 0.199 58.165 58.000 -0.058 0.000 1.444 420 F CB 0.469 39.444 39.000 -0.041 0.000 1.114 420 F HN -0.032 nan 8.300 nan 0.000 0.576 421 D N 1.013 121.465 120.400 0.087 0.000 2.479 421 D HA 0.147 4.787 4.640 0.000 0.000 0.247 421 D C -0.193 176.110 176.300 0.004 0.000 1.119 421 D CA -0.234 53.791 54.000 0.041 0.000 0.922 421 D CB 0.326 41.139 40.800 0.022 0.000 1.014 421 D HN -0.173 nan 8.370 nan 0.000 0.510 422 K N 0.000 120.404 120.400 0.006 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 422 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543