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 2ivj_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.011 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 1.732 121.657 119.914 0.017 0.000 2.513 4 V HA 0.634 4.755 4.120 0.000 0.000 0.299 4 V C 0.381 176.487 176.094 0.020 0.000 1.035 4 V CA -0.553 61.763 62.300 0.026 0.000 0.889 4 V CB 1.684 33.526 31.823 0.032 0.000 0.988 4 V HN 0.957 nan 8.190 nan 0.000 0.440 5 S N 3.142 118.855 115.700 0.021 0.000 2.585 5 S HA 0.212 4.682 4.470 0.000 0.000 0.273 5 S C 0.092 174.700 174.600 0.013 0.000 1.339 5 S CA -0.350 57.858 58.200 0.015 0.000 1.028 5 S CB 0.466 63.673 63.200 0.013 0.000 0.906 5 S HN 0.730 nan 8.310 nan 0.000 0.528 6 K N 1.601 122.007 120.400 0.009 0.000 2.339 6 K HA 0.416 4.737 4.320 0.000 0.000 0.286 6 K C -0.001 176.604 176.600 0.008 0.000 1.050 6 K CA -0.540 55.752 56.287 0.007 0.000 0.956 6 K CB 0.362 32.867 32.500 0.009 0.000 0.990 6 K HN 0.653 nan 8.250 nan 0.000 0.475 7 A N 3.354 126.174 122.820 0.001 0.000 2.462 7 A HA 0.031 4.351 4.320 0.000 0.000 0.243 7 A C -0.131 177.465 177.584 0.020 0.000 1.076 7 A CA -0.361 51.677 52.037 0.001 0.000 0.773 7 A CB 0.150 19.131 19.000 -0.032 0.000 1.010 7 A HN 0.832 nan 8.150 nan 0.000 0.493 8 N N 0.599 119.318 118.700 0.031 0.000 2.406 8 N HA 0.369 5.109 4.740 0.000 0.000 0.265 8 N C -0.721 174.834 175.510 0.074 0.000 1.203 8 N CA 0.016 53.094 53.050 0.047 0.000 0.945 8 N CB 0.807 39.316 38.487 0.038 0.000 1.165 8 N HN 0.489 nan 8.380 nan 0.000 0.485 9 V N 5.087 125.060 119.914 0.099 0.000 2.380 9 V HA 0.354 4.475 4.120 0.000 0.000 0.272 9 V C -2.068 174.147 176.094 0.202 0.000 1.011 9 V CA -1.592 60.796 62.300 0.148 0.000 0.826 9 V CB 1.124 33.015 31.823 0.114 0.000 1.040 9 V HN 0.563 nan 8.190 nan 0.000 0.441 10 P HA 0.281 nan 4.420 nan 0.000 0.272 10 P C -0.602 176.851 177.300 0.255 0.000 1.223 10 P CA -0.337 62.863 63.100 0.166 0.000 0.784 10 P CB 1.022 32.777 31.700 0.091 0.000 0.923 11 K N 2.185 122.711 120.400 0.209 0.000 2.248 11 K HA 0.480 4.800 4.320 0.000 0.000 0.281 11 K C -0.156 176.550 176.600 0.176 0.000 1.054 11 K CA -0.377 56.055 56.287 0.242 0.000 0.903 11 K CB 0.603 33.201 32.500 0.163 0.000 1.077 11 K HN 0.423 nan 8.250 nan 0.000 0.474 12 I N 2.288 122.992 120.570 0.223 0.000 2.389 12 I HA 0.059 4.229 4.170 0.000 0.000 0.288 12 I C -0.241 175.967 176.117 0.152 0.000 0.999 12 I CA -0.874 60.490 61.300 0.107 0.000 1.129 12 I CB 1.547 39.514 38.000 -0.056 0.000 1.288 12 I HN 0.539 nan 8.210 nan 0.000 0.444 13 D N 6.430 126.890 120.400 0.099 0.000 2.344 13 D HA 0.057 4.698 4.640 0.000 0.000 0.253 13 D C 0.855 177.223 176.300 0.114 0.000 1.255 13 D CA -0.110 53.957 54.000 0.111 0.000 0.894 13 D CB 1.390 42.235 40.800 0.075 0.000 1.067 13 D HN 0.384 nan 8.370 nan 0.000 0.492 14 V N 1.808 121.828 119.914 0.177 0.000 3.647 14 V HA 0.006 4.127 4.120 0.000 0.000 0.279 14 V C 1.897 178.130 176.094 0.230 0.000 1.314 14 V CA 0.735 63.138 62.300 0.172 0.000 1.125 14 V CB -0.612 31.342 31.823 0.219 0.000 0.907 14 V HN 0.488 nan 8.190 nan 0.000 0.434 15 S N 1.601 117.454 115.700 0.254 0.000 2.387 15 S HA -0.076 4.394 4.470 0.000 0.000 0.230 15 S C 0.018 174.788 174.600 0.284 0.000 1.035 15 S CA 1.681 60.078 58.200 0.327 0.000 1.014 15 S CB -2.026 61.276 63.200 0.170 0.000 0.836 15 S HN 0.589 nan 8.310 nan 0.000 0.466 16 P HA 0.032 nan 4.420 nan 0.000 0.221 16 P C 1.186 178.538 177.300 0.086 0.000 1.145 16 P CA 0.733 63.898 63.100 0.108 0.000 0.795 16 P CB -0.254 31.482 31.700 0.060 0.000 0.775 17 L N -2.993 118.253 121.223 0.037 0.000 2.456 17 L HA -0.051 4.289 4.340 0.000 0.000 0.224 17 L C 1.551 178.316 176.870 -0.176 0.000 1.148 17 L CA 0.862 55.645 54.840 -0.095 0.000 0.825 17 L CB -0.697 41.247 42.059 -0.191 0.000 0.937 17 L HN -0.049 nan 8.230 nan 0.000 0.450 18 F N -0.369 119.616 119.950 0.058 0.000 2.789 18 F HA 0.177 4.706 4.527 0.003 0.000 0.300 18 F C 1.674 177.503 175.800 0.048 0.000 1.132 18 F CA 0.043 58.077 58.000 0.058 0.000 1.404 18 F CB -0.149 38.886 39.000 0.058 0.000 1.114 18 F HN -0.044 nan 8.300 nan 0.000 0.584 19 G N -0.981 107.930 108.800 0.184 0.000 2.971 19 G HA2 0.273 4.233 3.960 0.000 0.000 0.235 19 G HA3 0.273 4.233 3.960 0.000 0.000 0.235 19 G C -0.440 174.507 174.900 0.078 0.000 1.351 19 G CA -0.339 44.835 45.100 0.123 0.000 1.039 19 G HN -0.039 nan 8.290 nan 0.000 0.563 20 D N -0.422 120.015 120.400 0.061 0.000 2.535 20 D HA 0.125 4.766 4.640 0.000 0.000 0.229 20 D C -0.565 175.756 176.300 0.035 0.000 1.238 20 D CA -0.133 53.894 54.000 0.044 0.000 0.824 20 D CB 0.951 41.775 40.800 0.040 0.000 1.045 20 D HN 0.225 nan 8.370 nan 0.000 0.500 21 D N 1.685 122.107 120.400 0.036 0.000 2.441 21 D HA 0.036 4.677 4.640 0.000 0.000 0.221 21 D C 1.325 177.639 176.300 0.023 0.000 1.156 21 D CA -0.092 53.925 54.000 0.028 0.000 0.896 21 D CB 0.909 41.727 40.800 0.030 0.000 1.028 21 D HN -0.170 nan 8.370 nan 0.000 0.509 22 Q N 2.646 122.457 119.800 0.018 0.000 2.119 22 Q HA -0.097 4.244 4.340 0.000 0.000 0.201 22 Q C 1.857 177.863 176.000 0.010 0.000 0.972 22 Q CA 1.171 56.983 55.803 0.014 0.000 0.847 22 Q CB -0.484 28.261 28.738 0.011 0.000 0.903 22 Q HN 0.610 nan 8.270 nan 0.000 0.433 23 A N 1.457 124.282 122.820 0.009 0.000 1.883 23 A HA -0.104 4.216 4.320 0.000 0.000 0.217 23 A C 2.382 179.969 177.584 0.005 0.000 1.186 23 A CA 2.111 54.151 52.037 0.006 0.000 0.624 23 A CB -0.773 18.230 19.000 0.006 0.000 0.822 23 A HN 0.370 nan 8.150 nan 0.000 0.444 24 A N -0.281 122.545 122.820 0.010 0.000 1.902 24 A HA -0.169 4.151 4.320 0.000 0.000 0.217 24 A C 2.107 179.695 177.584 0.007 0.000 1.181 24 A CA 1.801 53.844 52.037 0.011 0.000 0.623 24 A CB -0.439 18.573 19.000 0.021 0.000 0.818 24 A HN 0.551 nan 8.150 nan 0.000 0.443 25 K N -0.996 119.409 120.400 0.009 0.000 2.097 25 K HA -0.105 4.216 4.320 0.000 0.000 0.206 25 K C 2.030 178.625 176.600 -0.009 0.000 1.049 25 K CA 1.451 57.739 56.287 0.001 0.000 0.933 25 K CB -0.268 32.237 32.500 0.007 0.000 0.717 25 K HN 0.379 nan 8.250 nan 0.000 0.442 26 M N 0.517 120.114 119.600 -0.005 0.000 2.159 26 M HA -0.123 4.358 4.480 0.000 0.000 0.263 26 M C 1.928 178.217 176.300 -0.018 0.000 1.063 26 M CA 1.548 56.843 55.300 -0.008 0.000 1.110 26 M CB -0.764 31.834 32.600 -0.003 0.000 1.374 26 M HN 0.116 nan 8.290 nan 0.000 0.411 27 R N -0.506 119.984 120.500 -0.017 0.000 2.115 27 R HA -0.066 4.274 4.340 0.000 0.000 0.230 27 R C 2.222 178.494 176.300 -0.047 0.000 1.111 27 R CA 1.000 57.085 56.100 -0.025 0.000 0.976 27 R CB -0.433 29.858 30.300 -0.015 0.000 0.870 27 R HN 0.222 nan 8.270 nan 0.000 0.445 28 V N 0.965 120.849 119.914 -0.050 0.000 2.307 28 V HA -0.203 3.917 4.120 0.000 0.000 0.245 28 V C 2.487 178.498 176.094 -0.139 0.000 1.045 28 V CA 1.871 64.118 62.300 -0.088 0.000 1.024 28 V CB -0.733 31.052 31.823 -0.063 0.000 0.651 28 V HN 0.365 nan 8.190 nan 0.000 0.449 29 A N -0.452 122.310 122.820 -0.096 0.000 1.917 29 A HA -0.322 3.998 4.320 0.000 0.000 0.219 29 A C 2.269 179.795 177.584 -0.097 0.000 1.182 29 A CA 2.188 54.169 52.037 -0.094 0.000 0.633 29 A CB -0.605 18.381 19.000 -0.022 0.000 0.819 29 A HN 0.523 nan 8.150 nan 0.000 0.448 30 Q N -0.201 119.558 119.800 -0.069 0.000 2.084 30 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 30 Q C 2.111 178.044 176.000 -0.112 0.000 0.978 30 Q CA 2.175 57.944 55.803 -0.056 0.000 0.844 30 Q CB -0.305 28.413 28.738 -0.034 0.000 0.898 30 Q HN 0.835 nan 8.270 nan 0.000 0.426 31 Q N -0.148 119.556 119.800 -0.159 0.000 2.084 31 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 31 Q C 2.292 178.067 176.000 -0.375 0.000 0.978 31 Q CA 1.385 57.056 55.803 -0.220 0.000 0.844 31 Q CB -0.072 28.539 28.738 -0.213 0.000 0.898 31 Q HN 0.417 nan 8.270 nan 0.000 0.426 32 I N 0.796 121.072 120.570 -0.490 0.000 2.226 32 I HA -0.274 3.896 4.170 0.000 0.000 0.245 32 I C 2.065 177.880 176.117 -0.503 0.000 1.100 32 I CA 1.397 62.269 61.300 -0.713 0.000 1.374 32 I CB -0.263 37.267 38.000 -0.783 0.000 1.057 32 I HN 0.232 nan 8.210 nan 0.000 0.413 33 D N 0.987 121.221 120.400 -0.277 0.000 2.104 33 D HA -0.215 4.426 4.640 0.000 0.000 0.194 33 D C 2.182 178.369 176.300 -0.188 0.000 0.994 33 D CA 1.717 55.639 54.000 -0.130 0.000 0.830 33 D CB 0.054 40.914 40.800 0.101 0.000 0.959 33 D HN 0.303 nan 8.370 nan 0.000 0.452 34 A N 0.421 123.151 122.820 -0.149 0.000 1.877 34 A HA 0.000 4.320 4.320 0.000 0.000 0.216 34 A C 2.396 179.896 177.584 -0.141 0.000 1.186 34 A CA 2.363 54.332 52.037 -0.114 0.000 0.620 34 A CB -1.201 17.748 19.000 -0.085 0.000 0.822 34 A HN 0.358 nan 8.150 nan 0.000 0.443 35 A N -0.707 122.001 122.820 -0.186 0.000 1.930 35 A HA -0.037 4.284 4.320 0.000 0.000 0.217 35 A C 2.398 179.900 177.584 -0.136 0.000 1.175 35 A CA 1.976 53.945 52.037 -0.113 0.000 0.627 35 A CB -0.770 18.181 19.000 -0.080 0.000 0.815 35 A HN 0.455 nan 8.150 nan 0.000 0.443 36 S N -0.512 115.004 115.700 -0.307 0.000 2.423 36 S HA -0.090 4.380 4.470 0.000 0.000 0.231 36 S C 1.909 176.311 174.600 -0.329 0.000 1.014 36 S CA 1.233 59.167 58.200 -0.443 0.000 0.965 36 S CB -0.201 62.319 63.200 -1.133 0.000 0.785 36 S HN 0.621 nan 8.310 nan 0.000 0.495 37 R N 0.437 120.778 120.500 -0.266 0.000 2.246 37 R HA 0.138 4.479 4.340 0.000 0.000 0.199 37 R C 1.314 177.561 176.300 -0.089 0.000 0.984 37 R CA 0.612 56.611 56.100 -0.168 0.000 1.015 37 R CB 0.054 30.265 30.300 -0.147 0.000 0.930 37 R HN 0.298 nan 8.270 nan 0.000 0.475 38 D N -0.475 119.881 120.400 -0.072 0.000 2.714 38 D HA -0.052 4.588 4.640 0.000 0.000 0.259 38 D C 1.611 177.908 176.300 -0.006 0.000 1.242 38 D CA 1.375 55.358 54.000 -0.028 0.000 1.106 38 D CB -0.149 40.642 40.800 -0.016 0.000 0.931 38 D HN -0.028 nan 8.370 nan 0.000 0.231 39 T N -3.017 111.556 114.554 0.033 0.000 3.055 39 T HA 0.253 4.603 4.350 0.000 0.000 0.265 39 T C 1.548 176.322 174.700 0.123 0.000 1.111 39 T CA 1.143 63.296 62.100 0.088 0.000 1.118 39 T CB -0.074 68.873 68.868 0.132 0.000 0.909 39 T HN 0.614 nan 8.240 nan 0.000 0.501 40 G N 0.414 109.236 108.800 0.036 0.000 2.157 40 G HA2 -0.151 3.809 3.960 0.000 0.000 0.239 40 G HA3 -0.151 3.809 3.960 0.000 0.000 0.239 40 G C -0.145 174.604 174.900 -0.252 0.000 0.982 40 G CA -0.073 44.966 45.100 -0.102 0.000 0.650 40 G HN 0.563 nan 8.290 nan 0.000 0.527 41 F N -0.013 119.920 119.950 -0.028 0.000 2.563 41 F HA 0.801 5.328 4.527 -0.000 0.000 0.316 41 F C 0.149 175.972 175.800 0.039 0.000 1.076 41 F CA -1.109 56.837 58.000 -0.088 0.000 0.921 41 F CB 1.831 40.731 39.000 -0.168 0.000 1.209 41 F HN 0.237 nan 8.300 nan 0.000 0.462 42 F N -0.031 119.930 119.950 0.019 0.000 2.662 42 F HA 0.666 5.193 4.527 -0.000 0.000 0.312 42 F C -2.222 173.539 175.800 -0.065 0.000 1.113 42 F CA -1.775 56.223 58.000 -0.004 0.000 0.951 42 F CB 0.978 39.974 39.000 -0.006 0.000 1.344 42 F HN 0.269 nan 8.300 nan 0.000 0.462 43 Y N 1.891 122.342 120.300 0.251 0.000 2.341 43 Y HA 0.647 5.198 4.550 0.001 0.000 0.340 43 Y C 0.384 176.490 175.900 0.343 0.000 0.997 43 Y CA -0.727 57.477 58.100 0.173 0.000 1.149 43 Y CB 1.527 40.076 38.460 0.148 0.000 1.171 43 Y HN 0.951 nan 8.280 nan 0.000 0.494 44 A N 4.390 127.477 122.820 0.444 0.000 2.354 44 A HA 0.585 4.905 4.320 0.000 0.000 0.281 44 A C -0.284 177.620 177.584 0.534 0.000 1.174 44 A CA -0.387 51.949 52.037 0.500 0.000 0.828 44 A CB -0.414 18.834 19.000 0.413 0.000 1.099 44 A HN 0.676 nan 8.150 nan 0.000 0.516 45 V N 0.789 120.949 119.914 0.411 0.000 3.046 45 V HA 0.609 4.730 4.120 0.000 0.000 0.316 45 V C 0.177 176.381 176.094 0.183 0.000 1.104 45 V CA -1.028 61.452 62.300 0.300 0.000 1.006 45 V CB 1.515 33.448 31.823 0.183 0.000 1.058 45 V HN 0.936 nan 8.190 nan 0.000 0.440 46 N N 1.108 119.802 118.700 -0.010 0.000 2.740 46 N HA -0.233 4.507 4.740 0.000 0.000 0.248 46 N C 0.537 176.063 175.510 0.026 0.000 1.062 46 N CA 1.411 54.432 53.050 -0.048 0.000 0.704 46 N CB -1.332 37.175 38.487 0.033 0.000 0.968 46 N HN 1.236 nan 8.380 nan 0.000 0.547 47 H N -2.564 116.626 119.070 0.200 0.000 2.551 47 H HA 0.370 4.926 4.556 -0.000 0.000 0.266 47 H C 1.706 177.083 175.328 0.081 0.000 0.964 47 H CA 0.932 57.126 56.048 0.243 0.000 1.180 47 H CB 0.030 29.977 29.762 0.309 0.000 1.408 47 H HN 0.342 nan 8.280 nan 0.000 0.563 48 G N 0.529 109.318 108.800 -0.018 0.000 2.184 48 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 48 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 48 G C 0.122 175.108 174.900 0.144 0.000 0.975 48 G CA 0.355 45.442 45.100 -0.023 0.000 0.642 48 G HN 0.456 nan 8.290 nan 0.000 0.536 49 I N 0.826 121.677 120.570 0.468 0.000 2.396 49 I HA 0.207 4.377 4.170 0.000 0.000 0.292 49 I C 0.345 176.681 176.117 0.364 0.000 0.999 49 I CA -0.880 60.658 61.300 0.397 0.000 1.310 49 I CB 1.271 39.534 38.000 0.439 0.000 1.404 49 I HN 0.033 nan 8.210 nan 0.000 0.496 50 N N 5.856 124.701 118.700 0.240 0.000 2.605 50 N HA 0.041 4.781 4.740 0.000 0.000 0.258 50 N C 0.760 176.354 175.510 0.141 0.000 1.156 50 N CA -0.193 52.962 53.050 0.174 0.000 1.008 50 N CB 0.827 39.397 38.487 0.139 0.000 1.354 50 N HN 0.538 nan 8.380 nan 0.000 0.509 51 V N 1.057 121.038 119.914 0.111 0.000 2.719 51 V HA -0.070 4.050 4.120 0.000 0.000 0.252 51 V C 2.095 178.061 176.094 -0.213 0.000 1.065 51 V CA 0.954 63.176 62.300 -0.130 0.000 1.086 51 V CB -0.456 31.263 31.823 -0.173 0.000 0.700 51 V HN 0.490 nan 8.190 nan 0.000 0.467 52 Q N 1.440 121.210 119.800 -0.049 0.000 2.119 52 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 52 Q C 2.467 178.428 176.000 -0.065 0.000 0.972 52 Q CA 2.255 58.034 55.803 -0.040 0.000 0.847 52 Q CB -0.189 28.554 28.738 0.008 0.000 0.903 52 Q HN 0.746 nan 8.270 nan 0.000 0.433 53 R N -0.062 120.417 120.500 -0.035 0.000 2.073 53 R HA -0.124 4.216 4.340 0.000 0.000 0.229 53 R C 2.512 178.730 176.300 -0.136 0.000 1.120 53 R CA 1.026 57.089 56.100 -0.060 0.000 0.967 53 R CB -0.322 29.995 30.300 0.030 0.000 0.862 53 R HN 0.268 nan 8.270 nan 0.000 0.436 54 L N 0.459 121.666 121.223 -0.028 0.000 1.990 54 L HA -0.204 4.136 4.340 0.000 0.000 0.213 54 L C 2.259 179.009 176.870 -0.200 0.000 1.072 54 L CA 2.431 57.240 54.840 -0.051 0.000 0.755 54 L CB -1.026 40.863 42.059 -0.283 0.000 0.889 54 L HN 0.186 nan 8.230 nan 0.000 0.432 55 S N -1.499 114.046 115.700 -0.259 0.000 2.368 55 S HA -0.274 4.197 4.470 0.000 0.000 0.225 55 S C 2.027 176.592 174.600 -0.058 0.000 1.030 55 S CA 1.525 59.651 58.200 -0.124 0.000 0.999 55 S CB -0.358 62.810 63.200 -0.053 0.000 0.844 55 S HN 0.698 nan 8.310 nan 0.000 0.459 56 Q N 1.141 120.881 119.800 -0.100 0.000 2.046 56 Q HA 0.005 4.346 4.340 0.000 0.000 0.200 56 Q C 2.026 177.951 176.000 -0.125 0.000 0.975 56 Q CA 1.602 57.352 55.803 -0.088 0.000 0.836 56 Q CB -0.221 28.459 28.738 -0.097 0.000 0.896 56 Q HN 0.302 nan 8.270 nan 0.000 0.428 57 K N -0.509 119.729 120.400 -0.270 0.000 2.097 57 K HA -0.040 4.280 4.320 0.000 0.000 0.205 57 K C 2.135 178.696 176.600 -0.066 0.000 1.050 57 K CA 1.621 57.719 56.287 -0.315 0.000 0.938 57 K CB -0.641 31.272 32.500 -0.978 0.000 0.718 57 K HN 0.277 nan 8.250 nan 0.000 0.442 58 T N 1.615 116.149 114.554 -0.034 0.000 2.777 58 T HA -0.130 4.221 4.350 0.000 0.000 0.266 58 T C 1.933 176.647 174.700 0.024 0.000 1.040 58 T CA 1.430 63.554 62.100 0.041 0.000 1.141 58 T CB -0.017 68.880 68.868 0.048 0.000 0.868 58 T HN 0.302 nan 8.240 nan 0.000 0.444 59 K N 1.100 121.539 120.400 0.065 0.000 2.032 59 K HA -0.166 4.154 4.320 0.000 0.000 0.209 59 K C 2.181 178.822 176.600 0.068 0.000 1.048 59 K CA 1.564 57.914 56.287 0.105 0.000 0.927 59 K CB -0.071 32.476 32.500 0.077 0.000 0.712 59 K HN 0.393 nan 8.250 nan 0.000 0.441 60 E N -0.275 119.947 120.200 0.036 0.000 2.085 60 E HA -0.219 4.131 4.350 0.000 0.000 0.194 60 E C 1.827 178.457 176.600 0.049 0.000 0.994 60 E CA 1.512 57.928 56.400 0.028 0.000 0.801 60 E CB -0.241 29.467 29.700 0.014 0.000 0.743 60 E HN 0.336 nan 8.360 nan 0.000 0.453 61 F N 1.089 120.959 119.950 -0.133 0.000 2.051 61 F HA -0.195 4.331 4.527 -0.001 0.000 0.296 61 F C 2.064 177.787 175.800 -0.128 0.000 1.122 61 F CA 2.021 59.849 58.000 -0.287 0.000 1.201 61 F CB -0.536 38.024 39.000 -0.734 0.000 0.978 61 F HN 0.036 nan 8.300 nan 0.000 0.472 62 H N -1.045 117.892 119.070 -0.222 0.000 2.387 62 H HA -0.161 4.395 4.556 0.001 0.000 0.299 62 H C 1.859 177.060 175.328 -0.213 0.000 1.099 62 H CA 1.444 57.334 56.048 -0.264 0.000 1.315 62 H CB 0.007 29.765 29.762 -0.007 0.000 1.380 62 H HN 0.215 nan 8.280 nan 0.000 0.513 63 M N -0.068 119.536 119.600 0.007 0.000 2.541 63 M HA 0.012 4.492 4.480 0.000 0.000 0.252 63 M C 1.940 178.201 176.300 -0.066 0.000 1.125 63 M CA 0.613 55.901 55.300 -0.019 0.000 1.091 63 M CB -0.149 32.457 32.600 0.010 0.000 1.420 63 M HN 0.241 nan 8.290 nan 0.000 0.486 64 S N -0.920 114.724 115.700 -0.094 0.000 2.506 64 S HA 0.224 4.694 4.470 0.000 0.000 0.219 64 S C 0.770 175.308 174.600 -0.103 0.000 1.031 64 S CA -0.512 57.627 58.200 -0.102 0.000 0.911 64 S CB 0.158 63.284 63.200 -0.125 0.000 0.812 64 S HN 0.400 nan 8.310 nan 0.000 0.497 65 I N 4.078 124.554 120.570 -0.157 0.000 2.710 65 I HA 0.162 4.332 4.170 0.000 0.000 0.286 65 I C 0.389 176.376 176.117 -0.217 0.000 1.181 65 I CA 0.266 61.437 61.300 -0.214 0.000 1.430 65 I CB 1.031 38.657 38.000 -0.624 0.000 1.367 65 I HN 0.434 nan 8.210 nan 0.000 0.577 66 T N 3.881 118.335 114.554 -0.168 0.000 2.944 66 T HA 0.468 4.818 4.350 0.000 0.000 0.284 66 T C -1.910 172.670 174.700 -0.201 0.000 1.010 66 T CA -1.715 60.297 62.100 -0.147 0.000 1.025 66 T CB 1.450 70.272 68.868 -0.077 0.000 1.079 66 T HN 0.367 nan 8.240 nan 0.000 0.516 67 P HA -0.118 nan 4.420 nan 0.000 0.216 67 P C 1.423 178.654 177.300 -0.114 0.000 1.150 67 P CA 1.052 64.029 63.100 -0.205 0.000 0.843 67 P CB 0.117 31.763 31.700 -0.090 0.000 0.787 68 E N 0.264 120.472 120.200 0.014 0.000 2.058 68 E HA -0.239 4.111 4.350 0.000 0.000 0.194 68 E C 1.806 178.452 176.600 0.077 0.000 0.997 68 E CA 1.281 57.750 56.400 0.114 0.000 0.801 68 E CB -0.243 29.504 29.700 0.079 0.000 0.746 68 E HN 0.294 nan 8.360 nan 0.000 0.450 69 E N 0.293 120.483 120.200 -0.018 0.000 2.110 69 E HA -0.178 4.172 4.350 0.000 0.000 0.193 69 E C 2.135 178.669 176.600 -0.109 0.000 0.988 69 E CA 1.051 57.434 56.400 -0.029 0.000 0.804 69 E CB 0.037 29.706 29.700 -0.051 0.000 0.745 69 E HN 0.210 nan 8.360 nan 0.000 0.458 70 K N 0.120 120.326 120.400 -0.324 0.000 2.057 70 K HA -0.163 4.157 4.320 0.000 0.000 0.207 70 K C 1.861 178.345 176.600 -0.192 0.000 1.049 70 K CA 1.488 57.463 56.287 -0.519 0.000 0.931 70 K CB -0.223 31.771 32.500 -0.842 0.000 0.714 70 K HN 0.229 nan 8.250 nan 0.000 0.440 71 W N 1.849 123.129 121.300 -0.034 0.000 2.358 71 W HA -0.182 4.478 4.660 0.001 0.000 0.303 71 W C 1.756 178.352 176.519 0.129 0.000 1.208 71 W CA 0.434 57.799 57.345 0.034 0.000 1.274 71 W CB -0.152 29.312 29.460 0.007 0.000 1.138 71 W HN 0.092 nan 8.180 nan 0.000 0.515 72 D N -0.177 120.434 120.400 0.352 0.000 2.264 72 D HA -0.078 4.562 4.640 0.000 0.000 0.208 72 D C 1.853 178.363 176.300 0.350 0.000 0.966 72 D CA 1.142 55.346 54.000 0.341 0.000 0.864 72 D CB -0.328 40.602 40.800 0.216 0.000 0.933 72 D HN 0.225 nan 8.370 nan 0.000 0.499 73 L N -0.063 121.335 121.223 0.292 0.000 2.640 73 L HA 0.297 4.637 4.340 0.000 0.000 0.230 73 L C 0.838 177.929 176.870 0.368 0.000 1.123 73 L CA -0.355 54.660 54.840 0.291 0.000 0.900 73 L CB 0.178 42.434 42.059 0.328 0.000 1.146 73 L HN -0.156 nan 8.230 nan 0.000 0.484 74 A N 1.569 124.652 122.820 0.439 0.000 2.462 74 A HA 0.308 4.628 4.320 0.000 0.000 0.243 74 A C 0.529 178.354 177.584 0.401 0.000 1.076 74 A CA -0.427 51.849 52.037 0.399 0.000 0.773 74 A CB -0.076 19.154 19.000 0.383 0.000 1.010 74 A HN 0.332 nan 8.150 nan 0.000 0.493 75 I N 0.240 120.947 120.570 0.229 0.000 3.246 75 I HA 0.169 4.339 4.170 0.000 0.000 0.280 75 I C 1.563 177.761 176.117 0.136 0.000 1.239 75 I CA -0.132 61.229 61.300 0.101 0.000 1.336 75 I CB 0.494 38.381 38.000 -0.188 0.000 1.383 75 I HN 0.931 nan 8.210 nan 0.000 0.617 76 R N 3.172 123.710 120.500 0.064 0.000 2.193 76 R HA -0.083 4.257 4.340 0.000 0.000 0.229 76 R C 1.743 178.021 176.300 -0.037 0.000 1.110 76 R CA 1.364 57.488 56.100 0.041 0.000 0.988 76 R CB -0.672 29.646 30.300 0.029 0.000 0.871 76 R HN 0.840 nan 8.270 nan 0.000 0.458 77 A N 0.499 123.238 122.820 -0.136 0.000 2.024 77 A HA -0.139 4.182 4.320 0.000 0.000 0.220 77 A C 1.110 178.445 177.584 -0.415 0.000 1.164 77 A CA 1.032 52.879 52.037 -0.316 0.000 0.643 77 A CB -0.448 18.258 19.000 -0.491 0.000 0.806 77 A HN 0.556 nan 8.150 nan 0.000 0.451 78 Y N -2.048 118.272 120.300 0.033 0.000 2.498 78 Y HA 0.267 4.817 4.550 0.001 0.000 0.259 78 Y C 0.720 176.746 175.900 0.211 0.000 1.086 78 Y CA 0.058 58.246 58.100 0.147 0.000 1.287 78 Y CB 0.541 39.090 38.460 0.148 0.000 1.146 78 Y HN 0.307 nan 8.280 nan 0.000 0.523 79 N N 0.419 119.247 118.700 0.214 0.000 2.558 79 N HA 0.134 4.874 4.740 0.000 0.000 0.285 79 N C -0.060 175.415 175.510 -0.058 0.000 1.112 79 N CA -0.137 52.942 53.050 0.047 0.000 0.857 79 N CB 1.094 39.551 38.487 -0.049 0.000 1.376 79 N HN 0.038 nan 8.380 nan 0.000 0.526 80 K N 1.337 121.700 120.400 -0.062 0.000 2.360 80 K HA -0.068 4.253 4.320 0.000 0.000 0.201 80 K C 0.612 177.184 176.600 -0.047 0.000 1.046 80 K CA 0.995 57.254 56.287 -0.047 0.000 0.945 80 K CB 0.400 32.872 32.500 -0.047 0.000 0.750 80 K HN 0.614 nan 8.250 nan 0.000 0.464 81 E N -0.091 120.040 120.200 -0.114 0.000 2.338 81 E HA -0.115 4.235 4.350 0.000 0.000 0.197 81 E C 0.098 176.769 176.600 0.119 0.000 1.007 81 E CA 0.685 57.055 56.400 -0.051 0.000 0.849 81 E CB -0.004 29.631 29.700 -0.110 0.000 0.774 81 E HN 0.517 nan 8.360 nan 0.000 0.506 82 H N 0.598 119.696 119.070 0.047 0.000 2.423 82 H HA 0.160 4.717 4.556 0.000 0.000 0.227 82 H C 0.819 176.165 175.328 0.030 0.000 1.596 82 H CA -0.688 55.390 56.048 0.049 0.000 1.207 82 H CB 0.483 30.290 29.762 0.075 0.000 1.595 82 H HN -0.015 nan 8.280 nan 0.000 0.534 83 Q N 0.475 120.351 119.800 0.128 0.000 2.291 83 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 83 Q C 0.834 176.865 176.000 0.051 0.000 0.976 83 Q CA 0.961 56.803 55.803 0.066 0.000 0.875 83 Q CB 0.222 28.985 28.738 0.041 0.000 0.927 83 Q HN 0.666 nan 8.270 nan 0.000 0.450 84 D N 0.426 120.859 120.400 0.056 0.000 2.317 84 D HA -0.046 4.594 4.640 0.000 0.000 0.211 84 D C 0.111 176.428 176.300 0.028 0.000 0.966 84 D CA 0.464 54.482 54.000 0.031 0.000 0.876 84 D CB 0.194 41.008 40.800 0.022 0.000 0.927 84 D HN 0.309 nan 8.370 nan 0.000 0.519 85 Q N 0.888 120.716 119.800 0.046 0.000 2.566 85 Q HA 0.198 4.538 4.340 0.000 0.000 0.221 85 Q C 0.810 176.821 176.000 0.019 0.000 1.195 85 Q CA -0.286 55.538 55.803 0.036 0.000 0.967 85 Q CB 1.558 30.333 28.738 0.062 0.000 1.337 85 Q HN -0.028 nan 8.270 nan 0.000 0.553 86 V N 1.585 121.503 119.914 0.007 0.000 2.492 86 V HA -0.097 4.024 4.120 0.000 0.000 0.241 86 V C 1.796 177.888 176.094 -0.004 0.000 1.041 86 V CA 1.351 63.645 62.300 -0.010 0.000 1.057 86 V CB 0.004 31.824 31.823 -0.005 0.000 0.711 86 V HN 0.573 nan 8.190 nan 0.000 0.468 87 R N 0.207 120.727 120.500 0.034 0.000 2.102 87 R HA 0.415 4.755 4.340 0.000 0.000 0.208 87 R C 0.989 177.367 176.300 0.130 0.000 1.131 87 R CA 0.713 56.870 56.100 0.094 0.000 1.054 87 R CB -0.010 30.327 30.300 0.061 0.000 0.954 87 R HN 0.398 nan 8.270 nan 0.000 0.465 88 A N 1.082 123.928 122.820 0.043 0.000 2.301 88 A HA 0.621 4.941 4.320 0.000 0.000 0.298 88 A C 0.219 177.781 177.584 -0.036 0.000 1.185 88 A CA 0.376 52.389 52.037 -0.040 0.000 0.830 88 A CB 0.688 19.642 19.000 -0.078 0.000 1.112 88 A HN 0.462 nan 8.150 nan 0.000 0.508 89 G N 0.226 108.961 108.800 -0.108 0.000 2.302 89 G HA2 0.197 4.157 3.960 0.000 0.000 0.276 89 G HA3 0.197 4.157 3.960 0.000 0.000 0.276 89 G C -1.244 173.830 174.900 0.291 0.000 1.316 89 G CA -0.653 44.484 45.100 0.062 0.000 0.988 89 G HN 0.987 nan 8.290 nan 0.000 0.479 90 Y N 0.315 120.823 120.300 0.346 0.000 2.308 90 Y HA 0.673 5.223 4.550 -0.000 0.000 0.329 90 Y C -0.538 175.519 175.900 0.260 0.000 1.111 90 Y CA -0.226 58.108 58.100 0.389 0.000 1.179 90 Y CB 1.166 39.778 38.460 0.253 0.000 1.201 90 Y HN 0.438 nan 8.280 nan 0.000 0.483 91 Y N 5.970 126.127 120.300 -0.237 0.000 2.402 91 Y HA 0.342 4.893 4.550 0.001 0.000 0.332 91 Y C -0.844 174.799 175.900 -0.429 0.000 0.960 91 Y CA -1.250 56.727 58.100 -0.205 0.000 1.228 91 Y CB 0.369 38.780 38.460 -0.083 0.000 1.120 91 Y HN 0.421 nan 8.280 nan 0.000 0.491 92 L N 2.580 123.318 121.223 -0.809 0.000 2.417 92 L HA 0.332 4.672 4.340 0.000 0.000 0.268 92 L C 0.810 177.460 176.870 -0.365 0.000 1.158 92 L CA 0.003 54.514 54.840 -0.547 0.000 0.819 92 L CB 0.722 42.285 42.059 -0.825 0.000 1.112 92 L HN 0.678 nan 8.230 nan 0.000 0.458 93 S N 2.326 117.919 115.700 -0.179 0.000 2.624 93 S HA 0.602 5.072 4.470 0.000 0.000 0.263 93 S C -0.144 174.406 174.600 -0.082 0.000 1.287 93 S CA -0.560 57.578 58.200 -0.102 0.000 0.990 93 S CB 0.509 63.653 63.200 -0.093 0.000 0.950 93 S HN 0.400 nan 8.310 nan 0.000 0.561 94 I N 1.497 122.056 120.570 -0.018 0.000 2.537 94 I HA 0.322 4.493 4.170 0.000 0.000 0.276 94 I C -2.710 173.400 176.117 -0.012 0.000 1.063 94 I CA -2.346 58.961 61.300 0.012 0.000 1.144 94 I CB 1.556 39.600 38.000 0.073 0.000 1.252 94 I HN 0.392 nan 8.210 nan 0.000 0.480 95 P HA 0.044 nan 4.420 nan 0.000 0.264 95 P C 1.058 178.336 177.300 -0.035 0.000 1.183 95 P CA 0.942 64.012 63.100 -0.050 0.000 0.763 95 P CB 0.669 32.341 31.700 -0.046 0.000 0.807 96 G N 2.332 111.098 108.800 -0.056 0.000 2.225 96 G HA2 -0.253 3.708 3.960 0.000 0.000 0.254 96 G HA3 -0.253 3.708 3.960 0.000 0.000 0.254 96 G C 0.990 175.875 174.900 -0.024 0.000 0.988 96 G CA 0.314 45.391 45.100 -0.040 0.000 0.625 96 G HN 0.517 nan 8.290 nan 0.000 0.527 97 K N -0.773 119.618 120.400 -0.015 0.000 2.665 97 K HA 0.232 4.553 4.320 0.000 0.000 0.197 97 K C 0.636 177.253 176.600 0.028 0.000 1.463 97 K CA 0.729 57.022 56.287 0.011 0.000 1.107 97 K CB 0.854 33.370 32.500 0.026 0.000 1.584 97 K HN 0.383 nan 8.250 nan 0.000 0.558 98 K N 0.689 121.103 120.400 0.024 0.000 2.578 98 K HA 0.495 4.816 4.320 0.000 0.000 0.250 98 K C -0.027 176.579 176.600 0.009 0.000 0.955 98 K CA -0.072 56.246 56.287 0.051 0.000 0.825 98 K CB 1.823 34.371 32.500 0.080 0.000 1.151 98 K HN -0.031 nan 8.250 nan 0.000 0.432 99 A N 4.034 126.873 122.820 0.032 0.000 1.903 99 A HA 0.066 4.387 4.320 0.000 0.000 0.213 99 A C 0.606 178.168 177.584 -0.037 0.000 1.185 99 A CA 0.451 52.472 52.037 -0.026 0.000 0.628 99 A CB 0.051 19.077 19.000 0.043 0.000 0.830 99 A HN 0.451 nan 8.150 nan 0.000 0.446 100 V N 1.624 121.512 119.914 -0.044 0.000 2.811 100 V HA 0.358 4.478 4.120 0.000 0.000 0.302 100 V C -0.165 175.813 176.094 -0.194 0.000 1.063 100 V CA 0.111 62.259 62.300 -0.253 0.000 1.088 100 V CB 0.923 32.495 31.823 -0.419 0.000 0.982 100 V HN 0.721 nan 8.190 nan 0.000 0.485 101 E N 4.623 124.668 120.200 -0.259 0.000 2.408 101 E HA 0.809 5.160 4.350 0.000 0.000 0.275 101 E C -1.297 175.121 176.600 -0.303 0.000 0.935 101 E CA -0.766 55.506 56.400 -0.213 0.000 0.775 101 E CB 2.313 31.959 29.700 -0.090 0.000 1.277 101 E HN 0.768 nan 8.360 nan 0.000 0.455 102 S N 0.545 116.004 115.700 -0.403 0.000 2.611 102 S HA 0.653 5.124 4.470 0.000 0.000 0.268 102 S C -1.631 172.710 174.600 -0.431 0.000 1.156 102 S CA -1.017 56.992 58.200 -0.318 0.000 0.817 102 S CB 1.239 64.252 63.200 -0.312 0.000 1.122 102 S HN 0.601 nan 8.310 nan 0.000 0.466 103 F N 1.086 120.917 119.950 -0.197 0.000 2.536 103 F HA 0.713 5.241 4.527 0.001 0.000 0.322 103 F C -0.579 175.254 175.800 0.055 0.000 1.144 103 F CA -0.784 57.208 58.000 -0.014 0.000 0.924 103 F CB 1.521 40.704 39.000 0.305 0.000 1.181 103 F HN 1.068 nan 8.300 nan 0.000 0.438 104 C N 8.042 127.021 119.300 -0.535 0.000 2.382 104 C HA 0.858 5.319 4.460 0.000 0.000 0.327 104 C C -1.264 173.400 174.990 -0.542 0.000 1.250 104 C CA -0.380 58.398 59.018 -0.399 0.000 1.707 104 C CB -0.243 27.365 27.740 -0.219 0.000 2.272 104 C HN 0.838 nan 8.230 nan 0.000 0.506 105 Y N 4.139 124.192 120.300 -0.412 0.000 2.581 105 Y HA 0.832 5.382 4.550 0.000 0.000 0.345 105 Y C -1.082 174.784 175.900 -0.057 0.000 1.036 105 Y CA -1.479 56.416 58.100 -0.341 0.000 1.042 105 Y CB 0.486 38.694 38.460 -0.421 0.000 1.289 105 Y HN 0.603 nan 8.280 nan 0.000 0.471 106 L N 1.031 122.274 121.223 0.033 0.000 2.391 106 L HA 0.436 4.776 4.340 0.000 0.000 0.266 106 L C 0.088 176.745 176.870 -0.356 0.000 1.035 106 L CA -1.574 53.256 54.840 -0.017 0.000 0.877 106 L CB 0.660 42.765 42.059 0.077 0.000 1.504 106 L HN 0.727 nan 8.230 nan 0.000 0.503 107 N N 1.424 119.730 118.700 -0.656 0.000 2.315 107 N HA -0.056 4.684 4.740 0.000 0.000 0.270 107 N C -1.944 173.109 175.510 -0.761 0.000 1.329 107 N CA -0.668 51.703 53.050 -1.131 0.000 0.860 107 N CB 0.962 38.593 38.487 -1.426 0.000 1.095 107 N HN 0.247 nan 8.380 nan 0.000 0.487 108 P HA -0.058 nan 4.420 nan 0.000 0.223 108 P C 0.462 177.764 177.300 0.004 0.000 1.144 108 P CA 0.897 63.898 63.100 -0.163 0.000 0.783 108 P CB 0.281 31.932 31.700 -0.082 0.000 0.771 109 N N -1.325 117.372 118.700 -0.006 0.000 2.515 109 N HA -0.025 4.715 4.740 0.000 0.000 0.185 109 N C -0.007 175.658 175.510 0.259 0.000 1.109 109 N CA 0.505 53.634 53.050 0.133 0.000 0.903 109 N CB -0.349 38.245 38.487 0.177 0.000 0.969 109 N HN 0.120 nan 8.380 nan 0.000 0.450 110 F N 2.114 122.062 119.950 -0.003 0.000 2.651 110 F HA 0.119 4.647 4.527 0.001 0.000 0.347 110 F C 1.321 177.142 175.800 0.035 0.000 1.284 110 F CA -0.966 56.979 58.000 -0.092 0.000 1.175 110 F CB -1.314 37.613 39.000 -0.121 0.000 1.542 110 F HN -0.209 nan 8.300 nan 0.000 0.661 111 T N -0.669 114.056 114.554 0.285 0.000 2.912 111 T HA 0.365 4.715 4.350 0.000 0.000 0.280 111 T C -1.755 173.045 174.700 0.168 0.000 0.989 111 T CA -2.134 60.086 62.100 0.199 0.000 0.995 111 T CB 1.851 70.821 68.868 0.170 0.000 1.077 111 T HN 0.001 nan 8.240 nan 0.000 0.531 112 P HA -0.096 nan 4.420 nan 0.000 0.218 112 P C 0.921 178.269 177.300 0.080 0.000 1.146 112 P CA 1.149 64.300 63.100 0.086 0.000 0.813 112 P CB -0.094 31.647 31.700 0.068 0.000 0.778 113 D N -3.328 117.126 120.400 0.090 0.000 2.340 113 D HA -0.106 4.535 4.640 0.000 0.000 0.220 113 D C 0.671 177.017 176.300 0.077 0.000 1.039 113 D CA 0.037 54.076 54.000 0.064 0.000 0.866 113 D CB -1.290 39.536 40.800 0.043 0.000 0.913 113 D HN 0.215 nan 8.370 nan 0.000 0.523 114 H N 1.304 120.395 119.070 0.035 0.000 2.848 114 H HA 0.060 4.616 4.556 0.000 0.000 0.341 114 H C -1.600 173.709 175.328 -0.031 0.000 1.060 114 H CA -1.027 55.043 56.048 0.036 0.000 1.444 114 H CB 1.636 31.458 29.762 0.101 0.000 1.446 114 H HN -0.162 nan 8.280 nan 0.000 0.583 115 P HA -0.132 nan 4.420 nan 0.000 0.218 115 P C 1.427 178.704 177.300 -0.039 0.000 1.148 115 P CA 1.101 64.143 63.100 -0.097 0.000 0.822 115 P CB 0.356 31.957 31.700 -0.164 0.000 0.784 116 R N -0.986 119.566 120.500 0.087 0.000 2.115 116 R HA 0.041 4.381 4.340 0.000 0.000 0.226 116 R C 2.066 178.175 176.300 -0.318 0.000 1.100 116 R CA 0.850 56.772 56.100 -0.296 0.000 0.980 116 R CB -1.127 28.704 30.300 -0.782 0.000 0.875 116 R HN 0.264 nan 8.270 nan 0.000 0.445 117 I N 1.222 121.709 120.570 -0.138 0.000 2.286 117 I HA -0.192 3.978 4.170 0.000 0.000 0.245 117 I C 2.290 178.367 176.117 -0.065 0.000 1.104 117 I CA 1.113 62.348 61.300 -0.107 0.000 1.397 117 I CB -0.917 37.070 38.000 -0.022 0.000 1.072 117 I HN 0.112 nan 8.210 nan 0.000 0.417 118 Q N 0.736 120.515 119.800 -0.035 0.000 2.096 118 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 118 Q C 2.275 178.240 176.000 -0.057 0.000 0.982 118 Q CA 1.840 57.623 55.803 -0.034 0.000 0.850 118 Q CB -0.369 28.355 28.738 -0.025 0.000 0.901 118 Q HN 0.528 nan 8.270 nan 0.000 0.422 119 A N 0.644 123.410 122.820 -0.090 0.000 2.168 119 A HA -0.071 4.249 4.320 0.000 0.000 0.215 119 A C 0.561 178.077 177.584 -0.113 0.000 1.152 119 A CA 0.495 52.471 52.037 -0.102 0.000 0.716 119 A CB -0.127 18.795 19.000 -0.130 0.000 0.794 119 A HN 0.407 nan 8.150 nan 0.000 0.465 120 K N 0.016 120.342 120.400 -0.123 0.000 3.071 120 K HA -0.120 4.200 4.320 0.000 0.000 0.265 120 K C -0.594 175.922 176.600 -0.141 0.000 1.060 120 K CA 0.775 56.997 56.287 -0.108 0.000 0.767 120 K CB -2.583 29.880 32.500 -0.061 0.000 1.241 120 K HN 0.499 nan 8.250 nan 0.000 0.486 121 T N 2.334 116.737 114.554 -0.251 0.000 2.902 121 T HA 0.145 4.495 4.350 0.000 0.000 0.301 121 T C -2.092 172.507 174.700 -0.168 0.000 1.012 121 T CA -0.860 61.040 62.100 -0.334 0.000 1.151 121 T CB 0.553 69.006 68.868 -0.692 0.000 0.946 121 T HN -0.000 nan 8.240 nan 0.000 0.542 122 P HA 0.018 nan 4.420 nan 0.000 0.266 122 P C 1.019 178.374 177.300 0.092 0.000 1.193 122 P CA 0.777 63.893 63.100 0.026 0.000 0.770 122 P CB 0.203 31.968 31.700 0.108 0.000 0.836 123 T N -1.592 112.991 114.554 0.049 0.000 7.013 123 T HA -0.259 4.091 4.350 0.000 0.000 0.288 123 T C 0.067 174.671 174.700 -0.159 0.000 2.146 123 T CA 1.024 63.113 62.100 -0.018 0.000 3.498 123 T CB -2.888 65.997 68.868 0.028 0.000 1.517 123 T HN 0.602 nan 8.240 nan 0.000 1.113 124 H N 2.075 121.041 119.070 -0.174 0.000 2.488 124 H HA 0.831 5.387 4.556 0.000 0.000 0.322 124 H C 0.262 175.457 175.328 -0.222 0.000 1.078 124 H CA -0.289 55.528 56.048 -0.386 0.000 1.260 124 H CB 1.113 30.432 29.762 -0.738 0.000 1.425 124 H HN 0.618 nan 8.280 nan 0.000 0.471 125 E N 1.299 121.509 120.200 0.016 0.000 2.408 125 E HA 0.363 4.713 4.350 0.000 0.000 0.275 125 E C -1.016 175.663 176.600 0.131 0.000 0.935 125 E CA -1.060 55.371 56.400 0.052 0.000 0.775 125 E CB 2.782 32.511 29.700 0.049 0.000 1.277 125 E HN 0.194 nan 8.360 nan 0.000 0.455 126 V N 2.745 122.714 119.914 0.092 0.000 2.488 126 V HA 0.102 4.222 4.120 0.000 0.000 0.277 126 V C 0.207 176.343 176.094 0.070 0.000 1.046 126 V CA -0.778 61.594 62.300 0.120 0.000 0.986 126 V CB 0.530 32.415 31.823 0.102 0.000 0.989 126 V HN 0.565 nan 8.190 nan 0.000 0.475 127 N N 2.782 121.524 118.700 0.070 0.000 2.395 127 N HA 0.157 4.897 4.740 0.000 0.000 0.246 127 N C -0.215 175.196 175.510 -0.165 0.000 1.246 127 N CA -0.009 52.976 53.050 -0.108 0.000 0.879 127 N CB 1.284 39.699 38.487 -0.120 0.000 1.098 127 N HN 0.651 nan 8.380 nan 0.000 0.444 128 V N -1.033 118.691 119.914 -0.317 0.000 2.547 128 V HA 0.758 4.878 4.120 0.000 0.000 0.299 128 V C -0.874 175.035 176.094 -0.309 0.000 1.040 128 V CA -0.902 61.301 62.300 -0.162 0.000 0.913 128 V CB 1.048 32.857 31.823 -0.024 0.000 0.992 128 V HN 0.567 nan 8.190 nan 0.000 0.449 129 W N 2.710 124.149 121.300 0.232 0.000 2.950 129 W HA 0.737 5.399 4.660 0.002 0.000 0.340 129 W C -2.238 174.373 176.519 0.153 0.000 1.139 129 W CA -1.685 55.789 57.345 0.215 0.000 1.188 129 W CB 1.697 31.233 29.460 0.128 0.000 1.426 129 W HN 0.507 nan 8.180 nan 0.000 0.531 130 P HA 0.018 nan 4.420 nan 0.000 0.274 130 P C -0.605 176.858 177.300 0.271 0.000 1.260 130 P CA -0.139 63.096 63.100 0.226 0.000 0.793 130 P CB 0.725 32.436 31.700 0.019 0.000 1.048 131 D N -0.539 120.006 120.400 0.241 0.000 2.458 131 D HA -0.060 4.580 4.640 0.000 0.000 0.243 131 D C 1.305 177.730 176.300 0.209 0.000 1.146 131 D CA 0.111 54.229 54.000 0.196 0.000 0.877 131 D CB 0.543 41.432 40.800 0.150 0.000 1.176 131 D HN 0.285 nan 8.370 nan 0.000 0.461 132 E N 1.869 122.160 120.200 0.151 0.000 2.118 132 E HA -0.221 4.129 4.350 0.000 0.000 0.195 132 E C 1.743 178.401 176.600 0.097 0.000 0.992 132 E CA 2.227 58.701 56.400 0.123 0.000 0.804 132 E CB -0.303 29.438 29.700 0.068 0.000 0.741 132 E HN 0.673 nan 8.360 nan 0.000 0.458 133 T N -1.713 112.882 114.554 0.070 0.000 2.867 133 T HA -0.089 4.261 4.350 0.000 0.000 0.268 133 T C 1.734 176.435 174.700 0.001 0.000 1.057 133 T CA 1.264 63.383 62.100 0.033 0.000 1.136 133 T CB -0.198 68.685 68.868 0.024 0.000 0.874 133 T HN 0.125 nan 8.240 nan 0.000 0.466 134 K N 0.188 120.593 120.400 0.008 0.000 2.243 134 K HA 0.035 4.355 4.320 0.000 0.000 0.201 134 K C 0.570 176.943 176.600 -0.380 0.000 1.051 134 K CA 0.700 56.903 56.287 -0.140 0.000 0.970 134 K CB 0.132 32.586 32.500 -0.076 0.000 0.755 134 K HN 0.541 nan 8.250 nan 0.000 0.465 135 H N 0.554 119.653 119.070 0.049 0.000 2.439 135 H HA 0.205 4.761 4.556 -0.000 0.000 0.230 135 H C -2.630 172.762 175.328 0.106 0.000 1.420 135 H CA -2.076 54.016 56.048 0.073 0.000 1.305 135 H CB 0.635 30.454 29.762 0.095 0.000 1.667 135 H HN 0.017 nan 8.280 nan 0.000 0.515 136 P HA 0.011 nan 4.420 nan 0.000 0.264 136 P C 1.271 178.636 177.300 0.108 0.000 1.193 136 P CA 1.169 64.321 63.100 0.087 0.000 0.763 136 P CB 0.805 32.527 31.700 0.036 0.000 0.810 137 G N 2.909 111.760 108.800 0.086 0.000 2.205 137 G HA2 -0.390 3.570 3.960 0.000 0.000 0.261 137 G HA3 -0.390 3.570 3.960 0.000 0.000 0.261 137 G C 0.645 175.608 174.900 0.104 0.000 0.980 137 G CA 0.299 45.442 45.100 0.072 0.000 0.632 137 G HN 0.491 nan 8.290 nan 0.000 0.533 138 F N 1.291 121.245 119.950 0.007 0.000 2.084 138 F HA 0.010 4.536 4.527 -0.001 0.000 0.296 138 F C 2.653 178.368 175.800 -0.141 0.000 1.111 138 F CA 2.656 60.650 58.000 -0.011 0.000 1.224 138 F CB -0.397 38.606 39.000 0.005 0.000 0.991 138 F HN 0.349 nan 8.300 nan 0.000 0.471 139 Q N 0.140 119.662 119.800 -0.462 0.000 2.061 139 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 139 Q C 1.825 177.319 176.000 -0.844 0.000 0.984 139 Q CA 2.204 57.349 55.803 -1.097 0.000 0.846 139 Q CB -0.314 27.778 28.738 -1.077 0.000 0.902 139 Q HN 0.419 nan 8.270 nan 0.000 0.421 140 D N -0.183 119.957 120.400 -0.433 0.000 2.117 140 D HA -0.153 4.487 4.640 0.000 0.000 0.197 140 D C 1.611 177.784 176.300 -0.212 0.000 0.987 140 D CA 0.883 54.719 54.000 -0.273 0.000 0.829 140 D CB -0.384 40.336 40.800 -0.134 0.000 0.961 140 D HN 0.283 nan 8.370 nan 0.000 0.460 141 F N 1.929 121.723 119.950 -0.259 0.000 2.102 141 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 141 F C 2.245 177.933 175.800 -0.188 0.000 1.105 141 F CA 1.668 59.566 58.000 -0.170 0.000 1.239 141 F CB -0.256 38.672 39.000 -0.121 0.000 0.991 141 F HN -0.067 nan 8.300 nan 0.000 0.474 142 A N -0.044 122.504 122.820 -0.452 0.000 1.930 142 A HA -0.165 4.155 4.320 0.000 0.000 0.217 142 A C 2.124 179.556 177.584 -0.254 0.000 1.175 142 A CA 1.753 53.533 52.037 -0.428 0.000 0.627 142 A CB -0.833 17.672 19.000 -0.824 0.000 0.815 142 A HN 0.568 nan 8.150 nan 0.000 0.443 143 E N -1.007 118.965 120.200 -0.381 0.000 2.072 143 E HA -0.239 4.111 4.350 0.000 0.000 0.191 143 E C 2.238 178.756 176.600 -0.136 0.000 0.985 143 E CA 1.326 57.595 56.400 -0.218 0.000 0.801 143 E CB -0.129 29.429 29.700 -0.237 0.000 0.750 143 E HN 0.659 nan 8.360 nan 0.000 0.452 144 Q N 0.268 119.983 119.800 -0.140 0.000 2.124 144 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 144 Q C 1.823 177.741 176.000 -0.135 0.000 0.977 144 Q CA 1.421 57.188 55.803 -0.060 0.000 0.850 144 Q CB -0.431 28.240 28.738 -0.111 0.000 0.901 144 Q HN 0.385 nan 8.270 nan 0.000 0.429 145 Y N -0.432 119.620 120.300 -0.413 0.000 2.181 145 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 145 Y C 1.937 177.698 175.900 -0.233 0.000 1.146 145 Y CA 1.908 59.791 58.100 -0.361 0.000 1.164 145 Y CB -0.764 37.432 38.460 -0.441 0.000 0.982 145 Y HN 0.308 nan 8.280 nan 0.000 0.515 146 Y N -0.785 119.238 120.300 -0.462 0.000 2.114 146 Y HA -0.347 4.202 4.550 -0.000 0.000 0.282 146 Y C 1.905 177.352 175.900 -0.755 0.000 1.165 146 Y CA 2.290 59.978 58.100 -0.686 0.000 1.148 146 Y CB -0.864 37.217 38.460 -0.632 0.000 0.972 146 Y HN 0.231 nan 8.280 nan 0.000 0.504 147 W N 0.128 121.407 121.300 -0.035 0.000 2.436 147 W HA -0.126 4.533 4.660 -0.002 0.000 0.284 147 W C 2.098 178.541 176.519 -0.126 0.000 1.225 147 W CA 0.563 57.867 57.345 -0.069 0.000 1.271 147 W CB -0.261 29.151 29.460 -0.080 0.000 1.114 147 W HN 0.019 nan 8.180 nan 0.000 0.559 148 D N -0.025 120.334 120.400 -0.069 0.000 2.097 148 D HA -0.177 4.464 4.640 0.000 0.000 0.195 148 D C 2.245 178.385 176.300 -0.268 0.000 0.989 148 D CA 1.312 55.246 54.000 -0.111 0.000 0.827 148 D CB -0.887 39.847 40.800 -0.109 0.000 0.966 148 D HN 0.011 nan 8.370 nan 0.000 0.456 149 V N 0.173 119.665 119.914 -0.704 0.000 2.719 149 V HA -0.140 3.980 4.120 0.000 0.000 0.252 149 V C 1.927 177.596 176.094 -0.708 0.000 1.065 149 V CA 0.866 62.632 62.300 -0.890 0.000 1.086 149 V CB -0.418 30.561 31.823 -1.408 0.000 0.700 149 V HN 0.053 nan 8.190 nan 0.000 0.467 150 F N 1.791 121.320 119.950 -0.702 0.000 2.095 150 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 150 F C 2.125 178.008 175.800 0.140 0.000 1.104 150 F CA 2.068 60.011 58.000 -0.095 0.000 1.232 150 F CB -0.869 38.149 39.000 0.031 0.000 0.987 150 F HN 0.204 nan 8.300 nan 0.000 0.475 151 G N 0.426 109.425 108.800 0.331 0.000 2.418 151 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 151 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 151 G C 1.574 176.605 174.900 0.218 0.000 1.158 151 G CA 0.932 46.221 45.100 0.315 0.000 0.771 151 G HN 0.438 nan 8.290 nan 0.000 0.545 152 L N 1.259 122.567 121.223 0.142 0.000 2.046 152 L HA -0.010 4.330 4.340 0.000 0.000 0.208 152 L C 2.830 179.671 176.870 -0.048 0.000 1.077 152 L CA 2.517 57.426 54.840 0.114 0.000 0.747 152 L CB -0.778 41.254 42.059 -0.046 0.000 0.896 152 L HN 0.165 nan 8.230 nan 0.000 0.432 153 S N -1.093 114.561 115.700 -0.077 0.000 2.382 153 S HA -0.196 4.274 4.470 0.000 0.000 0.228 153 S C 2.101 176.612 174.600 -0.149 0.000 1.027 153 S CA 1.355 59.487 58.200 -0.112 0.000 0.991 153 S CB -0.487 62.682 63.200 -0.050 0.000 0.823 153 S HN 0.633 nan 8.310 nan 0.000 0.469 154 S N 1.341 117.011 115.700 -0.051 0.000 2.370 154 S HA -0.106 4.364 4.470 0.000 0.000 0.226 154 S C 2.094 176.668 174.600 -0.043 0.000 1.033 154 S CA 1.214 59.420 58.200 0.009 0.000 1.011 154 S CB -0.477 62.774 63.200 0.084 0.000 0.852 154 S HN 0.551 nan 8.310 nan 0.000 0.457 155 A N 1.384 124.106 122.820 -0.163 0.000 1.877 155 A HA 0.009 4.329 4.320 0.000 0.000 0.216 155 A C 2.190 179.675 177.584 -0.165 0.000 1.186 155 A CA 1.506 53.341 52.037 -0.337 0.000 0.620 155 A CB -0.868 17.538 19.000 -0.991 0.000 0.822 155 A HN 0.566 nan 8.150 nan 0.000 0.443 156 L N -0.613 120.557 121.223 -0.087 0.000 2.042 156 L HA -0.197 4.144 4.340 0.000 0.000 0.210 156 L C 2.531 179.519 176.870 0.196 0.000 1.076 156 L CA 1.093 55.975 54.840 0.070 0.000 0.749 156 L CB -0.547 41.590 42.059 0.129 0.000 0.893 156 L HN 0.378 nan 8.230 nan 0.000 0.432 157 L N -0.458 120.836 121.223 0.118 0.000 2.131 157 L HA -0.210 4.130 4.340 0.000 0.000 0.210 157 L C 2.579 179.642 176.870 0.323 0.000 1.092 157 L CA 1.240 56.204 54.840 0.207 0.000 0.759 157 L CB -0.430 41.663 42.059 0.057 0.000 0.903 157 L HN 0.248 nan 8.230 nan 0.000 0.435 158 K N -0.006 120.501 120.400 0.178 0.000 2.057 158 K HA -0.109 4.211 4.320 0.000 0.000 0.207 158 K C 2.165 178.854 176.600 0.148 0.000 1.049 158 K CA 1.274 57.652 56.287 0.152 0.000 0.931 158 K CB -0.452 32.083 32.500 0.058 0.000 0.714 158 K HN 0.377 nan 8.250 nan 0.000 0.440 159 G N 0.285 109.144 108.800 0.098 0.000 2.418 159 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 159 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 159 G C 1.193 176.142 174.900 0.082 0.000 1.158 159 G CA 0.724 45.840 45.100 0.026 0.000 0.771 159 G HN 0.211 nan 8.290 nan 0.000 0.545 160 Y N 1.286 121.701 120.300 0.192 0.000 2.224 160 Y HA 0.043 4.593 4.550 0.000 0.000 0.289 160 Y C 3.143 179.335 175.900 0.486 0.000 1.146 160 Y CA 0.929 59.223 58.100 0.323 0.000 1.182 160 Y CB -0.297 38.310 38.460 0.246 0.000 0.983 160 Y HN 0.267 nan 8.280 nan 0.000 0.524 161 A N 0.037 123.247 122.820 0.650 0.000 1.877 161 A HA -0.170 4.150 4.320 0.000 0.000 0.216 161 A C 2.234 179.901 177.584 0.138 0.000 1.186 161 A CA 1.669 53.917 52.037 0.351 0.000 0.620 161 A CB -1.108 18.041 19.000 0.248 0.000 0.822 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.799 120.504 121.223 0.133 0.000 2.083 162 L HA -0.196 4.145 4.340 0.000 0.000 0.209 162 L C 3.078 179.994 176.870 0.077 0.000 1.083 162 L CA 0.982 55.858 54.840 0.060 0.000 0.752 162 L CB -0.558 41.527 42.059 0.044 0.000 0.899 162 L HN 0.450 nan 8.230 nan 0.000 0.433 163 A N -0.062 122.844 122.820 0.143 0.000 1.978 163 A HA -0.147 4.173 4.320 0.000 0.000 0.220 163 A C 2.068 179.799 177.584 0.245 0.000 1.170 163 A CA 1.402 53.556 52.037 0.195 0.000 0.636 163 A CB -0.564 18.582 19.000 0.244 0.000 0.810 163 A HN 0.421 nan 8.150 nan 0.000 0.448 164 L N -1.214 120.139 121.223 0.217 0.000 2.611 164 L HA 0.245 4.585 4.340 0.000 0.000 0.229 164 L C 1.504 178.347 176.870 -0.045 0.000 1.137 164 L CA 0.475 55.390 54.840 0.126 0.000 0.901 164 L CB -0.017 42.165 42.059 0.206 0.000 1.098 164 L HN 0.567 nan 8.230 nan 0.000 0.456 165 G N -0.348 108.416 108.800 -0.061 0.000 2.136 165 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 165 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 165 G C 0.232 174.993 174.900 -0.231 0.000 0.989 165 G CA -0.068 44.955 45.100 -0.128 0.000 0.682 165 G HN 0.174 nan 8.290 nan 0.000 0.522 166 K N 0.509 120.733 120.400 -0.295 0.000 2.245 166 K HA 0.568 4.888 4.320 0.000 0.000 0.234 166 K C 0.668 177.168 176.600 -0.167 0.000 1.021 166 K CA -0.534 55.518 56.287 -0.391 0.000 0.898 166 K CB 0.983 32.971 32.500 -0.853 0.000 1.163 166 K HN 0.553 nan 8.250 nan 0.000 0.459 167 E N -0.021 120.119 120.200 -0.099 0.000 2.404 167 E HA -0.037 4.313 4.350 0.000 0.000 0.261 167 E C 0.708 177.329 176.600 0.036 0.000 1.074 167 E CA 0.128 56.520 56.400 -0.014 0.000 0.917 167 E CB 0.403 30.107 29.700 0.007 0.000 0.965 167 E HN 0.594 nan 8.360 nan 0.000 0.433 168 E N 2.194 122.423 120.200 0.048 0.000 2.268 168 E HA -0.240 4.110 4.350 0.000 0.000 0.195 168 E C 0.403 177.073 176.600 0.117 0.000 0.995 168 E CA 1.353 57.802 56.400 0.082 0.000 0.836 168 E CB -0.369 29.368 29.700 0.061 0.000 0.763 168 E HN 0.648 nan 8.360 nan 0.000 0.491 169 N N -0.283 118.475 118.700 0.097 0.000 2.314 169 N HA 0.071 4.811 4.740 0.000 0.000 0.200 169 N C 0.610 176.177 175.510 0.094 0.000 1.135 169 N CA -0.200 52.907 53.050 0.095 0.000 0.835 169 N CB -0.063 38.454 38.487 0.050 0.000 0.989 169 N HN 0.125 nan 8.380 nan 0.000 0.478 170 F N 0.538 120.440 119.950 -0.080 0.000 2.126 170 F HA -0.187 4.340 4.527 0.000 0.000 0.299 170 F C 1.052 176.761 175.800 -0.153 0.000 1.096 170 F CA 1.673 59.547 58.000 -0.210 0.000 1.255 170 F CB 0.035 38.773 39.000 -0.438 0.000 0.997 170 F HN -0.010 nan 8.300 nan 0.000 0.479 171 F N -0.367 119.730 119.950 0.245 0.000 2.317 171 F HA 0.260 4.787 4.527 0.000 0.000 0.290 171 F C 2.468 178.359 175.800 0.151 0.000 1.075 171 F CA 0.729 58.834 58.000 0.175 0.000 1.380 171 F CB -1.487 37.620 39.000 0.178 0.000 1.093 171 F HN -0.046 nan 8.300 nan 0.000 0.524 172 A N 1.193 124.201 122.820 0.314 0.000 2.019 172 A HA -0.180 4.140 4.320 0.000 0.000 0.219 172 A C 2.349 180.049 177.584 0.193 0.000 1.164 172 A CA 1.549 53.741 52.037 0.258 0.000 0.644 172 A CB -0.756 18.367 19.000 0.206 0.000 0.805 172 A HN 0.349 nan 8.150 nan 0.000 0.449 173 R N -0.481 120.051 120.500 0.053 0.000 2.241 173 R HA -0.137 4.204 4.340 0.000 0.000 0.224 173 R C 0.559 176.753 176.300 -0.176 0.000 1.101 173 R CA 1.717 57.762 56.100 -0.092 0.000 0.995 173 R CB -0.839 29.331 30.300 -0.217 0.000 0.870 173 R HN 0.673 nan 8.270 nan 0.000 0.463 174 H N -0.948 118.199 119.070 0.128 0.000 2.551 174 H HA 0.128 4.685 4.556 0.000 0.000 0.271 174 H C -0.627 174.835 175.328 0.224 0.000 0.984 174 H CA -0.119 56.010 56.048 0.136 0.000 1.164 174 H CB 0.187 30.003 29.762 0.091 0.000 1.437 174 H HN 0.045 nan 8.280 nan 0.000 0.550 175 F N 2.780 122.820 119.950 0.151 0.000 2.359 175 F HA 0.334 4.861 4.527 -0.000 0.000 0.370 175 F C -0.682 175.311 175.800 0.323 0.000 1.077 175 F CA -0.960 57.126 58.000 0.143 0.000 1.136 175 F CB 0.291 39.285 39.000 -0.011 0.000 1.387 175 F HN -0.332 nan 8.300 nan 0.000 0.468 176 K N 6.224 126.728 120.400 0.173 0.000 2.371 176 K HA 0.394 4.714 4.320 0.000 0.000 0.251 176 K C -2.256 174.412 176.600 0.112 0.000 0.934 176 K CA -1.997 54.405 56.287 0.192 0.000 0.798 176 K CB 1.995 34.584 32.500 0.148 0.000 1.204 176 K HN 0.133 nan 8.250 nan 0.000 0.427 177 P HA -0.141 nan 4.420 nan 0.000 0.218 177 P C 0.294 177.611 177.300 0.029 0.000 1.148 177 P CA 1.257 64.228 63.100 -0.215 0.000 0.822 177 P CB 0.407 31.774 31.700 -0.555 0.000 0.784 178 D N -1.076 119.364 120.400 0.067 0.000 2.312 178 D HA -0.091 4.549 4.640 0.000 0.000 0.211 178 D C 0.767 177.303 176.300 0.394 0.000 0.964 178 D CA 1.221 55.334 54.000 0.188 0.000 0.877 178 D CB -0.204 40.674 40.800 0.129 0.000 0.924 178 D HN 0.390 nan 8.370 nan 0.000 0.515 179 D N -2.388 118.217 120.400 0.341 0.000 2.497 179 D HA -0.025 4.615 4.640 0.000 0.000 0.256 179 D C 0.357 176.918 176.300 0.434 0.000 1.273 179 D CA -0.250 54.049 54.000 0.498 0.000 0.812 179 D CB -0.586 40.478 40.800 0.439 0.000 1.190 179 D HN -0.201 nan 8.370 nan 0.000 0.524 180 T N 0.758 115.474 114.554 0.271 0.000 2.934 180 T HA 0.116 4.467 4.350 0.000 0.000 0.306 180 T C 1.000 175.846 174.700 0.244 0.000 1.042 180 T CA -0.055 62.195 62.100 0.249 0.000 1.145 180 T CB 0.350 69.356 68.868 0.230 0.000 0.982 180 T HN 0.191 nan 8.240 nan 0.000 0.544 181 L N 3.896 125.256 121.223 0.228 0.000 2.627 181 L HA 0.318 4.659 4.340 0.000 0.000 0.232 181 L C 1.606 178.551 176.870 0.125 0.000 1.150 181 L CA -0.482 54.478 54.840 0.201 0.000 0.917 181 L CB -0.702 41.454 42.059 0.162 0.000 1.104 181 L HN 0.722 nan 8.230 nan 0.000 0.445 182 A N 0.434 123.318 122.820 0.106 0.000 2.520 182 A HA 0.346 4.666 4.320 0.000 0.000 0.235 182 A C 0.547 178.131 177.584 0.001 0.000 1.065 182 A CA 0.223 52.205 52.037 -0.092 0.000 0.764 182 A CB 0.158 18.988 19.000 -0.282 0.000 1.002 182 A HN 0.353 nan 8.150 nan 0.000 0.502 183 S N 0.451 116.080 115.700 -0.118 0.000 2.568 183 S HA 0.694 5.164 4.470 0.000 0.000 0.293 183 S C -0.754 173.830 174.600 -0.027 0.000 1.089 183 S CA -0.746 57.464 58.200 0.017 0.000 0.945 183 S CB 1.518 64.757 63.200 0.066 0.000 1.077 183 S HN 0.799 nan 8.310 nan 0.000 0.485 184 V N 1.980 121.815 119.914 -0.133 0.000 2.483 184 V HA 0.610 4.730 4.120 0.000 0.000 0.295 184 V C -0.598 175.384 176.094 -0.186 0.000 1.035 184 V CA -0.601 61.597 62.300 -0.171 0.000 0.896 184 V CB 1.589 33.125 31.823 -0.478 0.000 0.986 184 V HN 0.844 nan 8.190 nan 0.000 0.447 185 V N 5.887 125.779 119.914 -0.037 0.000 2.487 185 V HA 0.451 4.572 4.120 0.000 0.000 0.298 185 V C -0.329 175.830 176.094 0.109 0.000 1.028 185 V CA -0.542 61.754 62.300 -0.006 0.000 0.860 185 V CB 1.761 33.571 31.823 -0.021 0.000 0.991 185 V HN 0.641 nan 8.190 nan 0.000 0.427 186 L N 6.211 127.569 121.223 0.225 0.000 2.287 186 L HA 0.537 4.877 4.340 0.000 0.000 0.280 186 L C -0.462 176.640 176.870 0.386 0.000 1.055 186 L CA -0.066 54.982 54.840 0.347 0.000 0.863 186 L CB 0.447 42.766 42.059 0.433 0.000 1.245 186 L HN 0.503 nan 8.230 nan 0.000 0.432 187 I N 3.218 123.933 120.570 0.241 0.000 2.353 187 I HA 0.346 4.516 4.170 0.000 0.000 0.293 187 I C 0.392 176.508 176.117 -0.001 0.000 0.992 187 I CA -0.347 60.976 61.300 0.038 0.000 1.268 187 I CB 1.343 39.312 38.000 -0.051 0.000 1.387 187 I HN 0.548 nan 8.210 nan 0.000 0.478 188 R N 6.058 126.353 120.500 -0.342 0.000 2.265 188 R HA 0.358 4.698 4.340 0.000 0.000 0.328 188 R C -1.735 174.391 176.300 -0.289 0.000 0.969 188 R CA -0.551 55.309 56.100 -0.400 0.000 0.832 188 R CB 0.769 30.607 30.300 -0.770 0.000 1.139 188 R HN 0.462 nan 8.270 nan 0.000 0.457 189 Y N 6.303 126.588 120.300 -0.024 0.000 2.353 189 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 189 Y C -1.792 174.146 175.900 0.064 0.000 0.972 189 Y CA -2.154 55.972 58.100 0.043 0.000 1.157 189 Y CB 1.483 39.984 38.460 0.069 0.000 1.157 189 Y HN 0.503 nan 8.280 nan 0.000 0.495 190 P HA 0.049 nan 4.420 nan 0.000 0.279 190 P C -1.196 176.259 177.300 0.258 0.000 1.252 190 P CA -0.434 62.760 63.100 0.157 0.000 0.811 190 P CB 1.273 32.997 31.700 0.040 0.000 1.035 191 Y N 2.647 123.020 120.300 0.122 0.000 2.335 191 Y HA 0.430 4.981 4.550 0.001 0.000 0.331 191 Y C -0.818 175.150 175.900 0.114 0.000 1.094 191 Y CA 0.151 58.337 58.100 0.144 0.000 1.253 191 Y CB 0.232 38.742 38.460 0.082 0.000 1.203 191 Y HN 0.171 nan 8.280 nan 0.000 0.508 192 L N 6.161 127.075 121.223 -0.516 0.000 2.431 192 L HA 0.378 4.718 4.340 0.000 0.000 0.266 192 L C -1.498 175.069 176.870 -0.505 0.000 0.978 192 L CA -0.909 53.663 54.840 -0.446 0.000 0.822 192 L CB 2.119 43.914 42.059 -0.439 0.000 1.310 192 L HN 0.561 nan 8.230 nan 0.000 0.409 193 D N 3.819 124.024 120.400 -0.325 0.000 2.402 193 D HA 0.442 5.082 4.640 0.000 0.000 0.252 193 D C -2.227 174.050 176.300 -0.038 0.000 1.294 193 D CA -0.898 53.021 54.000 -0.135 0.000 0.948 193 D CB 1.581 42.367 40.800 -0.024 0.000 1.202 193 D HN 0.260 nan 8.370 nan 0.000 0.561 194 P HA 0.257 nan 4.420 nan 0.000 0.276 194 P C -1.084 176.226 177.300 0.018 0.000 1.244 194 P CA -0.463 62.648 63.100 0.017 0.000 0.801 194 P CB 0.636 32.350 31.700 0.024 0.000 1.006 195 Y N 3.054 123.345 120.300 -0.015 0.000 2.350 195 Y HA 0.262 4.812 4.550 -0.000 0.000 0.340 195 Y C -1.840 174.040 175.900 -0.033 0.000 1.006 195 Y CA -2.203 55.908 58.100 0.018 0.000 1.166 195 Y CB 0.645 39.218 38.460 0.188 0.000 1.168 195 Y HN 0.277 nan 8.280 nan 0.000 0.502 196 P HA 0.039 nan 4.420 nan 0.000 0.276 196 P C 0.058 177.389 177.300 0.053 0.000 1.235 196 P CA -0.001 63.110 63.100 0.019 0.000 0.772 196 P CB 1.300 32.973 31.700 -0.045 0.000 0.871 197 E N 2.763 122.951 120.200 -0.019 0.000 2.160 197 E HA -0.180 4.170 4.350 0.000 0.000 0.195 197 E C 1.868 178.434 176.600 -0.058 0.000 0.991 197 E CA 1.599 57.949 56.400 -0.084 0.000 0.810 197 E CB -0.565 29.083 29.700 -0.087 0.000 0.742 197 E HN 0.618 nan 8.360 nan 0.000 0.466 198 A N 1.095 123.902 122.820 -0.022 0.000 2.070 198 A HA -0.022 4.298 4.320 0.000 0.000 0.220 198 A C 2.195 179.789 177.584 0.016 0.000 1.159 198 A CA 1.518 53.550 52.037 -0.009 0.000 0.656 198 A CB -0.215 18.784 19.000 -0.002 0.000 0.800 198 A HN 0.216 nan 8.150 nan 0.000 0.453 199 A N -0.939 121.911 122.820 0.049 0.000 2.307 199 A HA 0.491 4.812 4.320 0.000 0.000 0.218 199 A C 0.528 178.199 177.584 0.145 0.000 1.228 199 A CA -0.062 52.051 52.037 0.126 0.000 0.857 199 A CB -0.248 18.851 19.000 0.165 0.000 0.897 199 A HN 0.401 nan 8.150 nan 0.000 0.495 200 I N 0.766 121.324 120.570 -0.019 0.000 2.406 200 I HA 0.188 4.358 4.170 0.000 0.000 0.290 200 I C -0.223 175.836 176.117 -0.097 0.000 0.999 200 I CA -0.622 60.576 61.300 -0.170 0.000 1.124 200 I CB 2.051 39.717 38.000 -0.556 0.000 1.289 200 I HN -0.118 nan 8.210 nan 0.000 0.441 201 K N 2.848 123.226 120.400 -0.038 0.000 2.106 201 K HA 0.678 4.999 4.320 0.000 0.000 0.246 201 K C -0.342 176.235 176.600 -0.039 0.000 0.987 201 K CA -0.790 55.480 56.287 -0.028 0.000 0.904 201 K CB 2.001 34.498 32.500 -0.006 0.000 1.071 201 K HN 0.636 nan 8.250 nan 0.000 0.453 202 T N 0.850 115.385 114.554 -0.033 0.000 2.841 202 T HA 0.593 4.943 4.350 0.000 0.000 0.285 202 T C -0.310 174.382 174.700 -0.013 0.000 0.991 202 T CA -0.565 61.518 62.100 -0.029 0.000 0.966 202 T CB 1.536 70.382 68.868 -0.038 0.000 0.962 202 T HN 0.780 nan 8.240 nan 0.000 0.438 203 A N 2.087 124.897 122.820 -0.017 0.000 2.346 203 A HA 0.725 5.046 4.320 0.000 0.000 0.252 203 A C 1.761 179.340 177.584 -0.008 0.000 1.089 203 A CA 0.044 52.072 52.037 -0.015 0.000 0.797 203 A CB -0.207 18.749 19.000 -0.074 0.000 1.047 203 A HN 1.042 nan 8.150 nan 0.000 0.494 204 A N 0.356 123.180 122.820 0.006 0.000 1.978 204 A HA -0.160 4.160 4.320 0.000 0.000 0.220 204 A C 1.420 179.004 177.584 -0.000 0.000 1.170 204 A CA 2.160 54.203 52.037 0.009 0.000 0.636 204 A CB -0.688 18.322 19.000 0.017 0.000 0.810 204 A HN 0.925 nan 8.150 nan 0.000 0.448 205 D N -2.233 118.161 120.400 -0.010 0.000 2.349 205 D HA 0.273 4.913 4.640 0.000 0.000 0.224 205 D C 1.148 177.443 176.300 -0.009 0.000 1.029 205 D CA 1.018 55.015 54.000 -0.005 0.000 0.879 205 D CB -0.532 40.270 40.800 0.004 0.000 0.906 205 D HN 0.803 nan 8.370 nan 0.000 0.528 206 G N -0.684 108.108 108.800 -0.014 0.000 2.195 206 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 206 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 206 G C 0.427 175.321 174.900 -0.010 0.000 0.984 206 G CA 0.228 45.321 45.100 -0.011 0.000 0.633 206 G HN 0.460 nan 8.290 nan 0.000 0.525 207 T N 2.262 116.804 114.554 -0.020 0.000 2.888 207 T HA 0.391 4.742 4.350 0.000 0.000 0.301 207 T C 0.595 175.298 174.700 0.005 0.000 1.001 207 T CA 0.321 62.414 62.100 -0.011 0.000 1.147 207 T CB 0.973 69.813 68.868 -0.048 0.000 0.931 207 T HN 0.363 nan 8.240 nan 0.000 0.541 208 K N 3.276 123.707 120.400 0.051 0.000 2.339 208 K HA 0.422 4.742 4.320 0.000 0.000 0.286 208 K C -0.365 176.316 176.600 0.135 0.000 1.050 208 K CA -0.212 56.117 56.287 0.069 0.000 0.956 208 K CB 0.540 33.107 32.500 0.112 0.000 0.990 208 K HN 0.446 nan 8.250 nan 0.000 0.475 209 L N 1.185 122.469 121.223 0.101 0.000 2.341 209 L HA 0.278 4.619 4.340 0.000 0.000 0.267 209 L C 0.748 177.732 176.870 0.191 0.000 1.009 209 L CA -0.564 54.356 54.840 0.132 0.000 0.819 209 L CB 2.151 44.254 42.059 0.073 0.000 1.323 209 L HN 0.617 nan 8.230 nan 0.000 0.425 210 S N 0.761 116.606 115.700 0.242 0.000 2.483 210 S HA 0.229 4.699 4.470 0.000 0.000 0.221 210 S C -0.371 174.462 174.600 0.389 0.000 1.030 210 S CA 0.352 58.751 58.200 0.332 0.000 0.925 210 S CB 0.281 63.702 63.200 0.368 0.000 0.795 210 S HN 0.420 nan 8.310 nan 0.000 0.511 211 F N 1.736 121.768 119.950 0.137 0.000 2.588 211 F HA 0.410 4.938 4.527 0.001 0.000 0.314 211 F C -0.438 175.414 175.800 0.087 0.000 1.134 211 F CA -0.884 57.175 58.000 0.099 0.000 0.961 211 F CB 1.162 40.231 39.000 0.114 0.000 1.239 211 F HN -0.212 nan 8.300 nan 0.000 0.448 212 E N 3.950 123.901 120.200 -0.415 0.000 2.376 212 E HA 0.032 4.383 4.350 0.000 0.000 0.254 212 E C -0.462 176.088 176.600 -0.083 0.000 1.213 212 E CA -0.279 55.982 56.400 -0.232 0.000 0.945 212 E CB 0.509 30.008 29.700 -0.335 0.000 1.057 212 E HN 0.672 nan 8.360 nan 0.000 0.479 213 W N 2.779 124.079 121.300 0.000 0.000 2.231 213 W HA 0.090 4.750 4.660 0.000 0.000 0.341 213 W C -0.130 176.456 176.519 0.112 0.000 1.298 213 W CA 0.051 57.446 57.345 0.084 0.000 1.266 213 W CB -0.282 29.249 29.460 0.119 0.000 1.172 213 W HN 0.485 nan 8.180 nan 0.000 0.568 214 H N -0.576 118.550 119.070 0.093 0.000 2.950 214 H HA 0.410 4.966 4.556 0.000 0.000 0.307 214 H C -1.691 173.673 175.328 0.060 0.000 1.403 214 H CA -0.959 55.052 56.048 -0.062 0.000 1.145 214 H CB 0.771 30.457 29.762 -0.126 0.000 1.844 214 H HN 0.560 nan 8.280 nan 0.000 0.515 215 E N 0.756 121.009 120.200 0.089 0.000 2.214 215 E HA 0.212 4.562 4.350 0.000 0.000 0.274 215 E C -0.888 175.859 176.600 0.245 0.000 0.977 215 E CA -0.958 55.514 56.400 0.119 0.000 0.827 215 E CB 1.468 31.269 29.700 0.168 0.000 1.130 215 E HN 0.363 nan 8.360 nan 0.000 0.394 216 D N 1.083 121.670 120.400 0.311 0.000 2.382 216 D HA 0.060 4.701 4.640 0.000 0.000 0.245 216 D C -0.533 175.887 176.300 0.199 0.000 1.120 216 D CA -0.093 54.101 54.000 0.323 0.000 0.890 216 D CB 1.135 42.153 40.800 0.363 0.000 1.201 216 D HN 0.010 nan 8.370 nan 0.000 0.433 217 V N 2.690 122.643 119.914 0.065 0.000 2.299 217 V HA 0.370 4.491 4.120 0.000 0.000 0.255 217 V C 0.224 176.372 176.094 0.090 0.000 1.100 217 V CA 0.033 62.334 62.300 0.002 0.000 0.938 217 V CB -0.702 30.975 31.823 -0.244 0.000 1.139 217 V HN 0.705 nan 8.190 nan 0.000 0.490 218 S N 3.323 119.217 115.700 0.324 0.000 2.627 218 S HA 0.447 4.918 4.470 0.000 0.000 0.268 218 S C -0.235 174.523 174.600 0.263 0.000 1.130 218 S CA -0.629 57.755 58.200 0.307 0.000 0.819 218 S CB 1.661 64.996 63.200 0.224 0.000 1.100 218 S HN 0.252 nan 8.310 nan 0.000 0.465 219 L N 1.174 122.482 121.223 0.142 0.000 2.022 219 L HA 0.522 4.862 4.340 0.000 0.000 0.204 219 L C 0.634 177.379 176.870 -0.208 0.000 1.076 219 L CA 1.837 56.655 54.840 -0.036 0.000 0.749 219 L CB -0.542 41.406 42.059 -0.185 0.000 0.903 219 L HN 0.849 nan 8.230 nan 0.000 0.439 220 I N -4.683 115.726 120.570 -0.268 0.000 3.042 220 I HA 0.516 4.687 4.170 0.000 0.000 0.310 220 I C -0.951 175.078 176.117 -0.147 0.000 1.117 220 I CA -0.602 60.535 61.300 -0.271 0.000 1.003 220 I CB 2.095 39.844 38.000 -0.419 0.000 1.228 220 I HN -0.198 nan 8.210 nan 0.000 0.443 221 T N 2.748 117.232 114.554 -0.116 0.000 2.824 221 T HA 0.583 4.933 4.350 0.000 0.000 0.282 221 T C -0.723 173.909 174.700 -0.114 0.000 0.993 221 T CA -0.462 61.591 62.100 -0.078 0.000 0.967 221 T CB 1.891 70.783 68.868 0.041 0.000 0.960 221 T HN 0.433 nan 8.240 nan 0.000 0.441 222 V N 4.592 124.457 119.914 -0.081 0.000 2.325 222 V HA 0.496 4.617 4.120 0.000 0.000 0.280 222 V C -0.845 175.343 176.094 0.157 0.000 1.016 222 V CA -0.734 61.572 62.300 0.010 0.000 0.818 222 V CB 1.124 32.943 31.823 -0.008 0.000 1.019 222 V HN 0.676 nan 8.190 nan 0.000 0.434 223 L N 5.678 127.032 121.223 0.219 0.000 2.333 223 L HA 0.642 4.982 4.340 0.000 0.000 0.280 223 L C -1.098 175.886 176.870 0.190 0.000 1.004 223 L CA -0.476 54.473 54.840 0.182 0.000 0.820 223 L CB 1.649 43.734 42.059 0.042 0.000 1.247 223 L HN 0.604 nan 8.230 nan 0.000 0.416 224 Y N 4.346 124.653 120.300 0.012 0.000 2.330 224 Y HA 0.649 5.200 4.550 0.002 0.000 0.336 224 Y C -0.733 175.142 175.900 -0.042 0.000 1.036 224 Y CA -0.129 57.852 58.100 -0.198 0.000 1.125 224 Y CB 1.099 39.374 38.460 -0.309 0.000 1.194 224 Y HN 0.692 nan 8.280 nan 0.000 0.469 225 Q N 3.221 122.460 119.800 -0.935 0.000 2.421 225 Q HA 0.415 4.755 4.340 0.000 0.000 0.280 225 Q C -0.647 174.824 176.000 -0.881 0.000 1.085 225 Q CA -1.227 54.179 55.803 -0.661 0.000 0.807 225 Q CB 2.353 30.938 28.738 -0.255 0.000 1.405 225 Q HN 0.765 nan 8.270 nan 0.000 0.419 226 S N 1.434 116.897 115.700 -0.394 0.000 2.563 226 S HA -0.060 4.410 4.470 0.000 0.000 0.269 226 S C 0.505 175.003 174.600 -0.170 0.000 1.364 226 S CA -0.148 57.945 58.200 -0.179 0.000 1.010 226 S CB 0.096 63.280 63.200 -0.026 0.000 0.877 226 S HN 0.557 nan 8.310 nan 0.000 0.549 227 N N 1.392 120.033 118.700 -0.098 0.000 3.243 227 N HA 0.189 4.929 4.740 0.000 0.000 0.310 227 N C -1.441 174.025 175.510 -0.073 0.000 1.313 227 N CA -0.056 52.942 53.050 -0.087 0.000 1.204 227 N CB -0.597 37.854 38.487 -0.060 0.000 1.483 227 N HN 0.279 nan 8.380 nan 0.000 0.553 228 V N 1.646 121.510 119.914 -0.083 0.000 2.482 228 V HA 0.240 4.360 4.120 0.000 0.000 0.295 228 V C 0.043 176.080 176.094 -0.094 0.000 1.026 228 V CA -1.041 61.208 62.300 -0.084 0.000 0.856 228 V CB 1.645 33.418 31.823 -0.084 0.000 1.001 228 V HN 0.282 nan 8.190 nan 0.000 0.424 229 Q N 3.790 123.539 119.800 -0.086 0.000 2.300 229 Q HA 0.096 4.436 4.340 0.000 0.000 0.280 229 Q C 0.462 176.403 176.000 -0.099 0.000 1.033 229 Q CA 1.075 56.831 55.803 -0.078 0.000 0.903 229 Q CB 0.876 29.576 28.738 -0.062 0.000 1.195 229 Q HN 1.080 nan 8.270 nan 0.000 0.386 230 N N 2.394 121.039 118.700 -0.092 0.000 1.963 230 N HA 0.099 4.839 4.740 0.000 0.000 0.244 230 N C -0.480 174.995 175.510 -0.058 0.000 1.288 230 N CA -0.234 52.755 53.050 -0.102 0.000 0.800 230 N CB -0.013 38.378 38.487 -0.160 0.000 1.293 230 N HN 0.309 nan 8.380 nan 0.000 0.483 231 L N 1.435 122.625 121.223 -0.054 0.000 2.375 231 L HA 0.434 4.774 4.340 0.000 0.000 0.271 231 L C -0.302 176.546 176.870 -0.036 0.000 1.107 231 L CA -0.351 54.471 54.840 -0.030 0.000 0.806 231 L CB 1.374 43.374 42.059 -0.099 0.000 1.146 231 L HN 0.275 nan 8.230 nan 0.000 0.447 232 Q N 1.681 121.507 119.800 0.043 0.000 2.397 232 Q HA 0.574 4.914 4.340 0.000 0.000 0.275 232 Q C -1.379 174.735 176.000 0.190 0.000 1.090 232 Q CA -0.645 55.217 55.803 0.099 0.000 0.809 232 Q CB 3.524 32.364 28.738 0.171 0.000 1.362 232 Q HN 0.408 nan 8.270 nan 0.000 0.431 233 V N 1.339 121.325 119.914 0.119 0.000 2.555 233 V HA 0.320 4.440 4.120 0.000 0.000 0.302 233 V C -0.887 175.196 176.094 -0.018 0.000 1.038 233 V CA -0.490 61.886 62.300 0.127 0.000 0.887 233 V CB 1.868 33.713 31.823 0.038 0.000 0.991 233 V HN 0.827 nan 8.190 nan 0.000 0.434 234 E N 3.842 123.894 120.200 -0.246 0.000 2.290 234 E HA 0.452 4.802 4.350 0.000 0.000 0.277 234 E C -0.128 176.316 176.600 -0.261 0.000 1.035 234 E CA -0.081 55.932 56.400 -0.646 0.000 0.873 234 E CB 0.905 30.091 29.700 -0.858 0.000 1.029 234 E HN 0.963 nan 8.360 nan 0.000 0.419 235 T N 0.330 114.751 114.554 -0.222 0.000 2.883 235 T HA 0.550 4.901 4.350 0.000 0.000 0.284 235 T C 1.055 175.685 174.700 -0.117 0.000 1.041 235 T CA -0.184 61.848 62.100 -0.114 0.000 1.007 235 T CB 1.348 70.181 68.868 -0.059 0.000 1.220 235 T HN 0.329 nan 8.240 nan 0.000 0.552 236 A N 0.203 122.979 122.820 -0.073 0.000 2.024 236 A HA 0.274 4.594 4.320 0.000 0.000 0.220 236 A C 2.273 179.824 177.584 -0.054 0.000 1.164 236 A CA 1.666 53.666 52.037 -0.061 0.000 0.643 236 A CB -1.388 17.589 19.000 -0.039 0.000 0.806 236 A HN 1.327 nan 8.150 nan 0.000 0.451 237 A N -1.417 121.375 122.820 -0.047 0.000 2.302 237 A HA 0.491 4.811 4.320 0.000 0.000 0.219 237 A C 1.291 178.855 177.584 -0.033 0.000 1.243 237 A CA 1.129 53.147 52.037 -0.032 0.000 0.856 237 A CB -1.157 17.832 19.000 -0.018 0.000 0.893 237 A HN 2.071 nan 8.150 nan 0.000 0.491 238 G N -1.629 107.129 108.800 -0.071 0.000 2.549 238 G HA2 -0.105 3.856 3.960 0.000 0.000 0.404 238 G HA3 -0.105 3.856 3.960 0.000 0.000 0.404 238 G C -0.574 174.259 174.900 -0.112 0.000 1.292 238 G CA -0.639 44.420 45.100 -0.069 0.000 0.935 238 G HN 0.301 nan 8.290 nan 0.000 0.512 239 Y N 1.671 121.967 120.300 -0.007 0.000 2.442 239 Y HA 0.487 5.037 4.550 0.000 0.000 0.330 239 Y C 1.352 177.251 175.900 -0.002 0.000 1.129 239 Y CA 0.698 58.799 58.100 0.002 0.000 1.365 239 Y CB 0.912 39.378 38.460 0.010 0.000 1.233 239 Y HN 0.537 nan 8.280 nan 0.000 0.529 240 Q N 1.994 121.864 119.800 0.118 0.000 2.394 240 Q HA 0.271 4.611 4.340 0.000 0.000 0.273 240 Q C -1.448 174.577 176.000 0.041 0.000 1.089 240 Q CA -1.262 54.576 55.803 0.058 0.000 0.812 240 Q CB 2.028 30.775 28.738 0.016 0.000 1.353 240 Q HN 0.540 nan 8.270 nan 0.000 0.438 241 D N 1.873 122.284 120.400 0.018 0.000 2.351 241 D HA 0.204 4.844 4.640 0.000 0.000 0.251 241 D C -0.435 175.839 176.300 -0.043 0.000 1.137 241 D CA 0.242 54.237 54.000 -0.009 0.000 0.879 241 D CB 0.773 41.569 40.800 -0.007 0.000 1.181 241 D HN 0.340 nan 8.370 nan 0.000 0.448 242 I N 2.861 123.377 120.570 -0.091 0.000 2.325 242 I HA 0.026 4.196 4.170 0.000 0.000 0.291 242 I C 1.238 177.335 176.117 -0.033 0.000 1.019 242 I CA -0.606 60.623 61.300 -0.119 0.000 1.302 242 I CB 0.563 38.382 38.000 -0.302 0.000 1.401 242 I HN 0.299 nan 8.210 nan 0.000 0.485 243 E N 6.585 126.803 120.200 0.031 0.000 2.442 243 E HA 0.283 4.633 4.350 0.000 0.000 0.262 243 E C -0.364 176.292 176.600 0.094 0.000 1.004 243 E CA -0.686 55.741 56.400 0.046 0.000 0.928 243 E CB 0.932 30.662 29.700 0.050 0.000 0.937 243 E HN 0.608 nan 8.360 nan 0.000 0.446 244 A N 2.877 125.704 122.820 0.013 0.000 2.351 244 A HA 0.232 4.552 4.320 0.000 0.000 0.257 244 A C -0.210 177.294 177.584 -0.133 0.000 1.087 244 A CA -0.235 51.796 52.037 -0.010 0.000 0.798 244 A CB 0.683 19.646 19.000 -0.062 0.000 1.033 244 A HN 0.754 nan 8.150 nan 0.000 0.488 245 D N 0.612 120.869 120.400 -0.239 0.000 2.318 245 D HA 0.128 4.768 4.640 0.000 0.000 0.233 245 D C -0.779 175.356 176.300 -0.274 0.000 1.348 245 D CA -0.336 53.416 54.000 -0.412 0.000 0.983 245 D CB 0.810 41.021 40.800 -0.982 0.000 1.416 245 D HN 0.496 nan 8.370 nan 0.000 0.558 246 D N 1.436 121.736 120.400 -0.168 0.000 2.323 246 D HA -0.057 4.583 4.640 0.000 0.000 0.239 246 D C 1.237 177.593 176.300 0.093 0.000 1.129 246 D CA 0.294 54.231 54.000 -0.104 0.000 0.865 246 D CB -0.055 40.710 40.800 -0.058 0.000 0.913 246 D HN 0.307 nan 8.370 nan 0.000 0.517 247 T N -4.394 110.176 114.554 0.027 0.000 3.014 247 T HA 0.333 4.683 4.350 0.000 0.000 0.250 247 T C 1.049 175.895 174.700 0.243 0.000 1.060 247 T CA 0.113 62.282 62.100 0.116 0.000 1.040 247 T CB 0.363 69.258 68.868 0.045 0.000 0.971 247 T HN 0.121 nan 8.240 nan 0.000 0.497 248 G N -0.497 108.388 108.800 0.140 0.000 2.597 248 G HA2 0.600 4.560 3.960 0.000 0.000 0.317 248 G HA3 0.600 4.560 3.960 0.000 0.000 0.317 248 G C -1.791 173.238 174.900 0.213 0.000 1.230 248 G CA -1.040 44.247 45.100 0.313 0.000 0.996 248 G HN 0.283 nan 8.290 nan 0.000 0.490 249 Y N -0.487 119.986 120.300 0.288 0.000 2.331 249 Y HA 0.409 4.958 4.550 -0.001 0.000 0.338 249 Y C 0.194 176.147 175.900 0.088 0.000 0.992 249 Y CA -0.529 57.660 58.100 0.148 0.000 1.121 249 Y CB 2.021 40.469 38.460 -0.020 0.000 1.184 249 Y HN 0.368 nan 8.280 nan 0.000 0.469 250 L N 5.722 126.973 121.223 0.047 0.000 2.319 250 L HA 0.386 4.726 4.340 0.000 0.000 0.280 250 L C -1.048 175.678 176.870 -0.241 0.000 1.099 250 L CA -0.055 54.571 54.840 -0.356 0.000 0.828 250 L CB -0.090 41.739 42.059 -0.383 0.000 1.150 250 L HN 0.365 nan 8.230 nan 0.000 0.442 251 I N 5.716 125.992 120.570 -0.490 0.000 2.474 251 I HA 0.505 4.675 4.170 0.000 0.000 0.294 251 I C -0.382 175.405 176.117 -0.550 0.000 1.005 251 I CA -0.540 60.421 61.300 -0.565 0.000 1.113 251 I CB 1.447 38.822 38.000 -1.042 0.000 1.289 251 I HN 0.780 nan 8.210 nan 0.000 0.436 252 N N 3.883 122.316 118.700 -0.446 0.000 2.708 252 N HA 0.339 5.079 4.740 0.000 0.000 0.257 252 N C -1.363 173.948 175.510 -0.331 0.000 1.373 252 N CA -0.421 52.284 53.050 -0.575 0.000 0.843 252 N CB 1.708 39.461 38.487 -1.223 0.000 1.503 252 N HN 0.421 nan 8.380 nan 0.000 0.504 253 C N 0.213 119.342 119.300 -0.284 0.000 2.539 253 C HA 0.725 5.185 4.460 0.000 0.000 0.392 253 C C 1.473 176.399 174.990 -0.107 0.000 1.269 253 C CA 0.071 58.965 59.018 -0.207 0.000 2.250 253 C CB 0.273 27.929 27.740 -0.139 0.000 2.584 253 C HN 0.764 nan 8.230 nan 0.000 0.589 254 G N 0.718 109.496 108.800 -0.037 0.000 2.552 254 G HA2 0.438 4.398 3.960 0.000 0.000 0.318 254 G HA3 0.438 4.398 3.960 0.000 0.000 0.318 254 G C 0.825 175.785 174.900 0.101 0.000 1.240 254 G CA 0.270 45.423 45.100 0.088 0.000 1.002 254 G HN 0.855 nan 8.290 nan 0.000 0.493 255 S N -1.542 114.274 115.700 0.194 0.000 2.481 255 S HA -0.138 4.333 4.470 0.000 0.000 0.231 255 S C 1.819 176.453 174.600 0.056 0.000 0.996 255 S CA 0.852 59.154 58.200 0.170 0.000 0.942 255 S CB -0.406 62.941 63.200 0.244 0.000 0.768 255 S HN 0.563 nan 8.310 nan 0.000 0.520 256 Y N 1.586 121.728 120.300 -0.263 0.000 2.242 256 Y HA 0.040 4.590 4.550 0.000 0.000 0.291 256 Y C 2.373 178.179 175.900 -0.156 0.000 1.137 256 Y CA 1.539 59.326 58.100 -0.521 0.000 1.181 256 Y CB -0.368 37.621 38.460 -0.784 0.000 0.989 256 Y HN 0.330 nan 8.280 nan 0.000 0.527 257 M N 0.128 119.707 119.600 -0.035 0.000 2.117 257 M HA -0.092 4.389 4.480 0.000 0.000 0.262 257 M C 2.231 178.492 176.300 -0.066 0.000 1.065 257 M CA 2.023 57.282 55.300 -0.070 0.000 1.114 257 M CB -0.723 31.808 32.600 -0.115 0.000 1.361 257 M HN 0.233 nan 8.290 nan 0.000 0.408 258 A N -0.995 121.806 122.820 -0.032 0.000 1.902 258 A HA -0.244 4.076 4.320 0.000 0.000 0.217 258 A C 2.324 179.869 177.584 -0.065 0.000 1.181 258 A CA 2.033 54.059 52.037 -0.017 0.000 0.623 258 A CB -1.407 17.610 19.000 0.028 0.000 0.818 258 A HN 0.774 nan 8.150 nan 0.000 0.443 259 H N -0.063 118.888 119.070 -0.199 0.000 2.290 259 H HA -0.074 4.482 4.556 0.000 0.000 0.298 259 H C 1.927 177.077 175.328 -0.297 0.000 1.087 259 H CA 1.947 57.842 56.048 -0.254 0.000 1.291 259 H CB -0.167 29.380 29.762 -0.358 0.000 1.369 259 H HN 0.417 nan 8.280 nan 0.000 0.492 260 L N 0.533 121.512 121.223 -0.406 0.000 2.191 260 L HA -0.115 4.225 4.340 0.000 0.000 0.212 260 L C 2.307 178.831 176.870 -0.575 0.000 1.103 260 L CA 1.667 56.278 54.840 -0.382 0.000 0.769 260 L CB -0.252 41.762 42.059 -0.074 0.000 0.908 260 L HN 0.434 nan 8.230 nan 0.000 0.438 261 T N -4.982 109.267 114.554 -0.508 0.000 3.105 261 T HA 0.099 4.450 4.350 0.000 0.000 0.253 261 T C 0.813 175.275 174.700 -0.398 0.000 1.047 261 T CA -0.134 61.573 62.100 -0.654 0.000 0.944 261 T CB -0.196 68.438 68.868 -0.390 0.000 1.016 261 T HN 0.257 nan 8.240 nan 0.000 0.544 262 N N 2.299 120.802 118.700 -0.329 0.000 2.725 262 N HA -0.248 4.492 4.740 0.000 0.000 0.251 262 N C 0.154 175.609 175.510 -0.092 0.000 1.031 262 N CA 0.967 53.898 53.050 -0.199 0.000 0.720 262 N CB -2.061 36.312 38.487 -0.189 0.000 0.930 262 N HN 0.582 nan 8.380 nan 0.000 0.543 263 N N -2.400 116.262 118.700 -0.063 0.000 2.800 263 N HA -0.295 4.446 4.740 0.000 0.000 0.250 263 N C 0.538 176.083 175.510 0.058 0.000 1.078 263 N CA 1.255 54.306 53.050 0.003 0.000 0.804 263 N CB -1.594 36.897 38.487 0.008 0.000 1.135 263 N HN 0.646 nan 8.380 nan 0.000 0.565 264 Y N 0.166 120.407 120.300 -0.098 0.000 2.145 264 Y HA -0.041 4.510 4.550 0.000 0.000 0.286 264 Y C 0.134 176.121 175.900 0.146 0.000 1.145 264 Y CA 1.652 59.717 58.100 -0.059 0.000 1.148 264 Y CB 0.012 38.345 38.460 -0.211 0.000 0.981 264 Y HN 0.157 nan 8.280 nan 0.000 0.507 265 Y N 2.805 123.054 120.300 -0.085 0.000 2.593 265 Y HA 0.338 4.888 4.550 0.001 0.000 0.331 265 Y C 0.123 175.979 175.900 -0.073 0.000 0.986 265 Y CA -1.860 56.166 58.100 -0.124 0.000 1.262 265 Y CB -0.056 38.385 38.460 -0.032 0.000 1.098 265 Y HN -0.041 nan 8.280 nan 0.000 0.506 266 K N 1.588 122.032 120.400 0.072 0.000 2.319 266 K HA 0.485 4.805 4.320 0.000 0.000 0.265 266 K C 0.147 176.757 176.600 0.017 0.000 1.000 266 K CA -0.380 55.929 56.287 0.036 0.000 0.943 266 K CB 0.774 33.285 32.500 0.018 0.000 0.950 266 K HN 0.656 nan 8.250 nan 0.000 0.485 267 A N 4.510 127.349 122.820 0.032 0.000 2.376 267 A HA 0.229 4.550 4.320 0.000 0.000 0.298 267 A C -2.101 175.515 177.584 0.055 0.000 1.271 267 A CA -1.486 50.571 52.037 0.033 0.000 0.926 267 A CB -0.401 18.649 19.000 0.083 0.000 1.141 267 A HN 0.391 nan 8.150 nan 0.000 0.539 268 P HA 0.133 nan 4.420 nan 0.000 0.268 268 P C -0.339 177.125 177.300 0.273 0.000 1.204 268 P CA 0.239 63.401 63.100 0.103 0.000 0.768 268 P CB 0.626 32.358 31.700 0.053 0.000 0.842 269 I N 5.171 125.869 120.570 0.214 0.000 2.471 269 I HA 0.144 4.314 4.170 0.000 0.000 0.286 269 I C 1.200 177.515 176.117 0.329 0.000 1.079 269 I CA 0.167 61.601 61.300 0.222 0.000 1.398 269 I CB 0.061 38.150 38.000 0.148 0.000 1.403 269 I HN 0.536 nan 8.210 nan 0.000 0.530 270 H N 6.286 125.460 119.070 0.173 0.000 2.990 270 H HA 0.759 5.316 4.556 0.001 0.000 0.343 270 H C -1.335 174.153 175.328 0.268 0.000 1.270 270 H CA -1.297 54.898 56.048 0.245 0.000 1.118 270 H CB 1.637 31.551 29.762 0.253 0.000 1.861 270 H HN 0.661 nan 8.280 nan 0.000 0.544 271 R N 0.075 120.794 120.500 0.364 0.000 2.752 271 R HA 0.645 4.986 4.340 0.000 0.000 0.271 271 R C -1.936 174.537 176.300 0.288 0.000 1.026 271 R CA -1.073 55.225 56.100 0.330 0.000 0.901 271 R CB 1.707 32.124 30.300 0.195 0.000 1.243 271 R HN 0.259 nan 8.270 nan 0.000 0.463 272 V N 2.137 122.219 119.914 0.281 0.000 2.334 272 V HA 0.313 4.433 4.120 0.000 0.000 0.281 272 V C -0.011 176.144 176.094 0.101 0.000 1.016 272 V CA -0.877 61.528 62.300 0.175 0.000 0.832 272 V CB 1.332 33.275 31.823 0.200 0.000 0.999 272 V HN 0.615 nan 8.190 nan 0.000 0.439 273 K N 3.098 123.517 120.400 0.032 0.000 2.355 273 K HA 0.071 4.391 4.320 0.000 0.000 0.270 273 K C -0.269 176.345 176.600 0.023 0.000 1.003 273 K CA -0.309 55.995 56.287 0.028 0.000 0.957 273 K CB 0.951 33.442 32.500 -0.015 0.000 0.939 273 K HN 0.699 nan 8.250 nan 0.000 0.482 274 W N 3.748 124.990 121.300 -0.096 0.000 2.303 274 W HA 0.233 4.894 4.660 0.001 0.000 0.318 274 W C -1.163 175.252 176.519 -0.172 0.000 1.362 274 W CA -0.230 57.026 57.345 -0.149 0.000 1.234 274 W CB 0.432 29.788 29.460 -0.173 0.000 1.248 274 W HN 0.104 nan 8.180 nan 0.000 0.546 275 V N 7.264 126.623 119.914 -0.925 0.000 2.623 275 V HA 0.117 4.237 4.120 0.000 0.000 0.304 275 V C -0.269 175.222 176.094 -1.005 0.000 1.054 275 V CA -1.200 60.523 62.300 -0.961 0.000 0.882 275 V CB 1.679 33.226 31.823 -0.461 0.000 1.002 275 V HN 0.511 nan 8.190 nan 0.000 0.424 276 N N 3.596 121.676 118.700 -1.033 0.000 2.807 276 N HA 0.574 5.314 4.740 0.000 0.000 0.259 276 N C -0.437 175.089 175.510 0.027 0.000 1.149 276 N CA 0.250 53.066 53.050 -0.390 0.000 1.042 276 N CB 0.593 38.947 38.487 -0.223 0.000 1.367 276 N HN 0.975 nan 8.380 nan 0.000 0.516 277 A N 1.768 124.636 122.820 0.081 0.000 2.547 277 A HA 0.383 4.703 4.320 0.000 0.000 0.297 277 A C -0.838 176.849 177.584 0.172 0.000 1.056 277 A CA -0.789 51.324 52.037 0.126 0.000 0.688 277 A CB 1.002 19.992 19.000 -0.017 0.000 1.282 277 A HN 0.409 nan 8.150 nan 0.000 0.400 278 E N 1.596 121.901 120.200 0.175 0.000 2.166 278 E HA 0.464 4.815 4.350 0.000 0.000 0.279 278 E C 0.239 176.907 176.600 0.113 0.000 1.095 278 E CA 0.297 56.791 56.400 0.156 0.000 0.888 278 E CB 0.079 29.853 29.700 0.124 0.000 1.041 278 E HN 0.627 nan 8.360 nan 0.000 0.414 279 R N 2.364 122.949 120.500 0.143 0.000 2.766 279 R HA 0.473 4.813 4.340 0.000 0.000 0.270 279 R C -0.955 175.458 176.300 0.189 0.000 1.035 279 R CA -1.052 55.126 56.100 0.130 0.000 0.911 279 R CB 1.030 31.372 30.300 0.070 0.000 1.243 279 R HN 0.369 nan 8.270 nan 0.000 0.460 280 Q N 0.508 120.420 119.800 0.186 0.000 2.353 280 Q HA 0.449 4.790 4.340 0.000 0.000 0.268 280 Q C -1.340 174.784 176.000 0.207 0.000 1.045 280 Q CA -0.941 55.010 55.803 0.247 0.000 0.811 280 Q CB 2.590 31.513 28.738 0.309 0.000 1.305 280 Q HN 0.561 nan 8.270 nan 0.000 0.447 281 S N 2.966 118.815 115.700 0.248 0.000 2.707 281 S HA 0.532 5.002 4.470 0.000 0.000 0.303 281 S C -1.127 173.588 174.600 0.192 0.000 1.132 281 S CA -0.556 57.758 58.200 0.191 0.000 1.046 281 S CB 0.329 63.676 63.200 0.245 0.000 1.004 281 S HN 0.554 nan 8.310 nan 0.000 0.483 282 L N 6.769 128.111 121.223 0.198 0.000 2.556 282 L HA 0.432 4.772 4.340 0.000 0.000 0.243 282 L C -2.361 174.600 176.870 0.152 0.000 1.331 282 L CA -1.731 53.235 54.840 0.210 0.000 0.927 282 L CB 1.238 43.465 42.059 0.280 0.000 1.219 282 L HN 0.426 nan 8.230 nan 0.000 0.490 283 P HA 0.105 nan 4.420 nan 0.000 0.275 283 P C -1.034 176.116 177.300 -0.251 0.000 1.228 283 P CA -0.156 62.792 63.100 -0.254 0.000 0.786 283 P CB 1.278 32.575 31.700 -0.672 0.000 0.927 284 F N 3.509 123.208 119.950 -0.417 0.000 2.427 284 F HA 0.464 4.992 4.527 0.002 0.000 0.348 284 F C -1.141 174.388 175.800 -0.453 0.000 1.125 284 F CA -1.433 56.339 58.000 -0.381 0.000 0.989 284 F CB 0.512 39.352 39.000 -0.267 0.000 1.165 284 F HN 0.053 nan 8.300 nan 0.000 0.442 285 F N 6.084 125.752 119.950 -0.469 0.000 2.390 285 F HA 0.354 4.882 4.527 0.002 0.000 0.361 285 F C 0.008 175.404 175.800 -0.673 0.000 1.124 285 F CA -0.893 56.865 58.000 -0.404 0.000 1.149 285 F CB 0.874 39.750 39.000 -0.207 0.000 1.160 285 F HN 0.061 nan 8.300 nan 0.000 0.501 286 V N 5.226 124.894 119.914 -0.409 0.000 2.352 286 V HA 0.135 4.256 4.120 0.000 0.000 0.253 286 V C -0.058 175.835 176.094 -0.335 0.000 1.083 286 V CA -0.295 61.691 62.300 -0.523 0.000 0.993 286 V CB -0.570 30.900 31.823 -0.588 0.000 1.111 286 V HN 0.602 nan 8.190 nan 0.000 0.490 287 N N 4.444 122.988 118.700 -0.260 0.000 2.370 287 N HA 0.624 5.365 4.740 0.000 0.000 0.303 287 N C -0.164 175.081 175.510 -0.443 0.000 1.103 287 N CA -0.623 52.194 53.050 -0.389 0.000 0.848 287 N CB 2.441 40.906 38.487 -0.036 0.000 1.235 287 N HN 0.346 nan 8.380 nan 0.000 0.496 288 L N -0.136 120.428 121.223 -1.099 0.000 2.855 288 L HA 0.526 4.867 4.340 0.000 0.000 0.204 288 L C 1.576 178.376 176.870 -0.117 0.000 1.206 288 L CA -0.845 53.733 54.840 -0.436 0.000 0.942 288 L CB -0.059 41.689 42.059 -0.518 0.000 1.832 288 L HN 0.454 nan 8.230 nan 0.000 0.522 289 G N -2.055 106.799 108.800 0.091 0.000 2.562 289 G HA2 0.102 4.063 3.960 0.000 0.000 0.275 289 G HA3 0.102 4.063 3.960 0.000 0.000 0.275 289 G C -0.011 175.063 174.900 0.290 0.000 1.196 289 G CA -0.177 45.070 45.100 0.246 0.000 0.908 289 G HN 0.551 nan 8.290 nan 0.000 0.524 290 Y N -0.335 120.121 120.300 0.259 0.000 2.207 290 Y HA -0.120 4.430 4.550 0.000 0.000 0.287 290 Y C 1.924 177.945 175.900 0.202 0.000 1.156 290 Y CA 2.245 60.497 58.100 0.253 0.000 1.182 290 Y CB 0.439 39.107 38.460 0.346 0.000 0.979 290 Y HN 0.404 nan 8.280 nan 0.000 0.521 291 D N -0.800 119.763 120.400 0.272 0.000 2.349 291 D HA 0.079 4.720 4.640 0.000 0.000 0.214 291 D C 0.101 176.483 176.300 0.136 0.000 1.063 291 D CA 0.237 54.337 54.000 0.167 0.000 0.847 291 D CB 0.038 40.961 40.800 0.205 0.000 0.933 291 D HN 0.036 nan 8.370 nan 0.000 0.513 292 S N 0.276 116.065 115.700 0.148 0.000 2.525 292 S HA 0.217 4.688 4.470 0.000 0.000 0.285 292 S C 0.184 174.808 174.600 0.040 0.000 1.283 292 S CA -0.214 58.046 58.200 0.100 0.000 1.072 292 S CB 1.331 64.572 63.200 0.068 0.000 0.867 292 S HN -0.093 nan 8.310 nan 0.000 0.492 293 V N 5.406 125.311 119.914 -0.016 0.000 2.525 293 V HA 0.445 4.565 4.120 0.000 0.000 0.299 293 V C -0.283 175.767 176.094 -0.073 0.000 1.034 293 V CA -0.566 61.758 62.300 0.042 0.000 0.863 293 V CB 1.525 33.392 31.823 0.073 0.000 0.999 293 V HN 0.763 nan 8.190 nan 0.000 0.423 294 I N 3.269 123.843 120.570 0.007 0.000 2.377 294 I HA 0.388 4.558 4.170 0.000 0.000 0.293 294 I C -0.399 175.764 176.117 0.077 0.000 0.987 294 I CA -0.639 60.640 61.300 -0.036 0.000 1.185 294 I CB 1.784 39.777 38.000 -0.012 0.000 1.341 294 I HN 0.519 nan 8.210 nan 0.000 0.455 295 D N 8.198 128.654 120.400 0.094 0.000 2.371 295 D HA 0.180 4.820 4.640 0.000 0.000 0.256 295 D C -2.207 174.205 176.300 0.186 0.000 1.193 295 D CA -0.967 53.101 54.000 0.114 0.000 0.881 295 D CB 0.734 41.592 40.800 0.098 0.000 1.143 295 D HN 0.153 nan 8.370 nan 0.000 0.473 296 P HA 0.131 nan 4.420 nan 0.000 0.269 296 P C -0.546 176.826 177.300 0.119 0.000 1.209 296 P CA -0.059 63.020 63.100 -0.034 0.000 0.776 296 P CB 0.373 31.890 31.700 -0.304 0.000 0.876 297 F N -1.121 118.769 119.950 -0.100 0.000 2.754 297 F HA 0.755 5.283 4.527 0.000 0.000 0.320 297 F C -1.347 174.374 175.800 -0.131 0.000 1.156 297 F CA -1.183 56.757 58.000 -0.101 0.000 0.950 297 F CB 1.224 40.168 39.000 -0.094 0.000 1.388 297 F HN 0.054 nan 8.300 nan 0.000 0.485 298 D N 0.772 121.136 120.400 -0.061 0.000 2.386 298 D HA 0.403 5.044 4.640 0.000 0.000 0.247 298 D C -2.465 173.745 176.300 -0.150 0.000 1.336 298 D CA -2.093 51.789 54.000 -0.197 0.000 0.976 298 D CB 2.085 42.801 40.800 -0.140 0.000 1.257 298 D HN 0.204 nan 8.370 nan 0.000 0.570 299 P HA 0.103 nan 4.420 nan 0.000 0.239 299 P C 0.831 177.853 177.300 -0.463 0.000 1.184 299 P CA 0.426 63.299 63.100 -0.378 0.000 0.760 299 P CB 0.258 31.573 31.700 -0.642 0.000 0.884 300 R N -0.889 119.388 120.500 -0.372 0.000 2.312 300 R HA 0.128 4.468 4.340 0.000 0.000 0.205 300 R C 0.312 176.538 176.300 -0.123 0.000 0.904 300 R CA 0.180 56.148 56.100 -0.220 0.000 1.052 300 R CB 0.324 30.547 30.300 -0.129 0.000 1.014 300 R HN 0.190 nan 8.270 nan 0.000 0.503 301 E N 0.537 120.668 120.200 -0.114 0.000 2.175 301 E HA 0.154 4.504 4.350 0.000 0.000 0.278 301 E C -1.908 174.654 176.600 -0.063 0.000 0.969 301 E CA -2.260 54.097 56.400 -0.071 0.000 0.796 301 E CB 1.602 31.267 29.700 -0.058 0.000 1.104 301 E HN -0.172 nan 8.360 nan 0.000 0.395 302 P HA -0.197 nan 4.420 nan 0.000 0.216 302 P C 0.769 178.044 177.300 -0.042 0.000 1.157 302 P CA 1.466 64.540 63.100 -0.044 0.000 0.880 302 P CB 0.254 31.934 31.700 -0.033 0.000 0.791 303 N N -1.584 117.095 118.700 -0.035 0.000 2.398 303 N HA 0.065 4.806 4.740 0.000 0.000 0.188 303 N C 1.235 176.728 175.510 -0.027 0.000 1.122 303 N CA 0.863 53.895 53.050 -0.030 0.000 0.866 303 N CB -1.104 37.370 38.487 -0.022 0.000 0.970 303 N HN 0.207 nan 8.380 nan 0.000 0.462 304 G N -1.031 107.752 108.800 -0.029 0.000 2.175 304 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 304 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 304 G C -0.072 174.846 174.900 0.029 0.000 0.979 304 G CA 0.713 45.812 45.100 -0.001 0.000 0.663 304 G HN 0.492 nan 8.290 nan 0.000 0.533 305 K N -0.291 120.110 120.400 0.002 0.000 2.154 305 K HA 0.730 5.051 4.320 0.000 0.000 0.264 305 K C 0.488 177.079 176.600 -0.016 0.000 1.008 305 K CA 0.194 56.483 56.287 0.005 0.000 0.937 305 K CB 1.783 34.280 32.500 -0.004 0.000 1.002 305 K HN 0.932 nan 8.250 nan 0.000 0.469 306 S N 0.213 115.900 115.700 -0.021 0.000 2.542 306 S HA 0.315 4.785 4.470 0.000 0.000 0.293 306 S C -0.622 173.951 174.600 -0.046 0.000 1.089 306 S CA -0.754 57.412 58.200 -0.057 0.000 0.961 306 S CB 1.324 64.461 63.200 -0.105 0.000 1.062 306 S HN 0.602 nan 8.310 nan 0.000 0.483 307 D N 2.514 122.886 120.400 -0.046 0.000 2.434 307 D HA 0.201 4.841 4.640 0.000 0.000 0.232 307 D C 0.158 176.442 176.300 -0.027 0.000 1.166 307 D CA 0.166 54.149 54.000 -0.028 0.000 0.830 307 D CB 0.124 40.913 40.800 -0.018 0.000 0.960 307 D HN 0.368 nan 8.370 nan 0.000 0.497 308 R N 0.725 121.190 120.500 -0.059 0.000 2.536 308 R HA 0.288 4.628 4.340 0.000 0.000 0.279 308 R C 0.345 176.639 176.300 -0.010 0.000 1.001 308 R CA -0.623 55.448 56.100 -0.048 0.000 1.027 308 R CB 1.590 31.757 30.300 -0.222 0.000 1.096 308 R HN -0.095 nan 8.270 nan 0.000 0.502 309 E N 2.341 122.591 120.200 0.084 0.000 2.242 309 E HA 0.268 4.618 4.350 0.000 0.000 0.275 309 E C -2.253 174.441 176.600 0.157 0.000 1.002 309 E CA -2.284 54.170 56.400 0.090 0.000 0.841 309 E CB 0.985 30.731 29.700 0.077 0.000 1.109 309 E HN 0.288 nan 8.360 nan 0.000 0.394 310 P HA 0.052 nan 4.420 nan 0.000 0.266 310 P C -0.669 176.718 177.300 0.144 0.000 1.195 310 P CA -0.194 62.989 63.100 0.139 0.000 0.768 310 P CB 0.351 32.105 31.700 0.090 0.000 0.838 311 L N 2.608 123.932 121.223 0.169 0.000 2.406 311 L HA 0.432 4.772 4.340 0.000 0.000 0.272 311 L C -0.157 176.821 176.870 0.181 0.000 0.980 311 L CA -0.506 54.397 54.840 0.105 0.000 0.831 311 L CB 1.502 43.533 42.059 -0.048 0.000 1.253 311 L HN 0.410 nan 8.230 nan 0.000 0.406 312 S N 3.295 119.048 115.700 0.087 0.000 2.572 312 S HA 0.079 4.549 4.470 0.000 0.000 0.279 312 S C 1.028 175.624 174.600 -0.006 0.000 1.341 312 S CA 0.019 58.249 58.200 0.050 0.000 1.043 312 S CB 0.326 63.503 63.200 -0.038 0.000 0.887 312 S HN 0.671 nan 8.310 nan 0.000 0.516 313 Y N 3.369 123.579 120.300 -0.150 0.000 2.224 313 Y HA 0.035 4.586 4.550 0.001 0.000 0.289 313 Y C 2.370 178.163 175.900 -0.177 0.000 1.146 313 Y CA 2.088 60.013 58.100 -0.292 0.000 1.182 313 Y CB -0.913 37.319 38.460 -0.380 0.000 0.983 313 Y HN 0.907 nan 8.280 nan 0.000 0.524 314 G N -0.667 107.989 108.800 -0.239 0.000 2.418 314 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 314 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 314 G C 1.371 176.048 174.900 -0.372 0.000 1.158 314 G CA 1.205 45.973 45.100 -0.554 0.000 0.771 314 G HN 0.441 nan 8.290 nan 0.000 0.545 315 D N -0.513 119.697 120.400 -0.317 0.000 2.092 315 D HA -0.197 4.443 4.640 0.000 0.000 0.193 315 D C 2.060 178.280 176.300 -0.134 0.000 0.994 315 D CA 1.072 54.978 54.000 -0.157 0.000 0.828 315 D CB -0.454 40.287 40.800 -0.097 0.000 0.963 315 D HN 0.327 nan 8.370 nan 0.000 0.450 316 Y N 0.455 120.589 120.300 -0.277 0.000 2.081 316 Y HA -0.208 4.342 4.550 0.000 0.000 0.280 316 Y C 2.112 177.819 175.900 -0.322 0.000 1.163 316 Y CA 1.843 59.754 58.100 -0.315 0.000 1.135 316 Y CB -0.753 37.437 38.460 -0.450 0.000 0.970 316 Y HN 0.122 nan 8.280 nan 0.000 0.498 317 L N 0.739 121.671 121.223 -0.484 0.000 2.027 317 L HA -0.174 4.166 4.340 0.000 0.000 0.206 317 L C 2.608 179.308 176.870 -0.283 0.000 1.074 317 L CA 2.311 56.896 54.840 -0.425 0.000 0.745 317 L CB -1.218 40.783 42.059 -0.098 0.000 0.898 317 L HN 0.478 nan 8.230 nan 0.000 0.433 318 Q N -0.806 118.902 119.800 -0.154 0.000 2.061 318 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 318 Q C 1.863 177.784 176.000 -0.132 0.000 0.984 318 Q CA 1.986 57.740 55.803 -0.082 0.000 0.846 318 Q CB -0.040 28.703 28.738 0.009 0.000 0.902 318 Q HN 0.571 nan 8.270 nan 0.000 0.421 319 N N -0.277 118.321 118.700 -0.170 0.000 2.188 319 N HA -0.089 4.651 4.740 0.000 0.000 0.184 319 N C 1.632 177.009 175.510 -0.222 0.000 1.018 319 N CA 1.317 54.268 53.050 -0.166 0.000 0.858 319 N CB -0.652 37.748 38.487 -0.146 0.000 0.989 319 N HN 0.386 nan 8.380 nan 0.000 0.426 320 G N 1.197 109.776 108.800 -0.368 0.000 2.408 320 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 320 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 320 G C 1.627 176.367 174.900 -0.267 0.000 1.150 320 G CA 0.275 45.138 45.100 -0.395 0.000 0.776 320 G HN 0.213 nan 8.290 nan 0.000 0.542 321 L N 0.232 121.310 121.223 -0.242 0.000 2.093 321 L HA -0.050 4.290 4.340 0.000 0.000 0.208 321 L C 2.958 179.757 176.870 -0.118 0.000 1.085 321 L CA 0.360 55.098 54.840 -0.170 0.000 0.755 321 L CB -0.452 41.523 42.059 -0.141 0.000 0.904 321 L HN 0.082 nan 8.230 nan 0.000 0.435 322 V N -0.847 119.001 119.914 -0.111 0.000 2.358 322 V HA -0.246 3.875 4.120 0.000 0.000 0.246 322 V C 2.576 178.617 176.094 -0.089 0.000 1.047 322 V CA 1.952 64.201 62.300 -0.085 0.000 1.035 322 V CB -0.285 31.493 31.823 -0.074 0.000 0.658 322 V HN 0.366 nan 8.190 nan 0.000 0.452 323 S N 0.057 115.693 115.700 -0.106 0.000 2.382 323 S HA -0.171 4.299 4.470 0.000 0.000 0.228 323 S C 1.867 176.402 174.600 -0.108 0.000 1.027 323 S CA 1.603 59.742 58.200 -0.102 0.000 0.991 323 S CB -0.390 62.746 63.200 -0.107 0.000 0.823 323 S HN 0.429 nan 8.310 nan 0.000 0.469 324 L N 1.740 122.897 121.223 -0.111 0.000 2.093 324 L HA 0.072 4.412 4.340 0.000 0.000 0.208 324 L C 1.852 178.676 176.870 -0.076 0.000 1.085 324 L CA 1.445 56.226 54.840 -0.099 0.000 0.755 324 L CB -0.529 41.480 42.059 -0.083 0.000 0.904 324 L HN 0.273 nan 8.230 nan 0.000 0.435 325 I N -0.283 120.253 120.570 -0.057 0.000 2.226 325 I HA -0.293 3.877 4.170 0.000 0.000 0.245 325 I C 2.012 178.092 176.117 -0.063 0.000 1.100 325 I CA 1.084 62.363 61.300 -0.036 0.000 1.374 325 I CB -0.497 37.484 38.000 -0.031 0.000 1.057 325 I HN 0.350 nan 8.210 nan 0.000 0.413 326 N N 0.811 119.465 118.700 -0.077 0.000 2.166 326 N HA -0.201 4.539 4.740 0.000 0.000 0.186 326 N C 1.765 177.211 175.510 -0.106 0.000 1.019 326 N CA 1.167 54.169 53.050 -0.080 0.000 0.856 326 N CB -0.273 38.171 38.487 -0.073 0.000 0.993 326 N HN 0.381 nan 8.380 nan 0.000 0.426 327 K N 0.422 120.735 120.400 -0.144 0.000 2.021 327 K HA 0.028 4.349 4.320 0.000 0.000 0.205 327 K C 0.388 176.831 176.600 -0.261 0.000 1.047 327 K CA 1.066 57.226 56.287 -0.212 0.000 0.943 327 K CB 0.172 32.500 32.500 -0.287 0.000 0.725 327 K HN 0.026 nan 8.250 nan 0.000 0.439 328 N N -0.570 117.963 118.700 -0.279 0.000 2.171 328 N HA 0.166 4.906 4.740 0.000 0.000 0.212 328 N C -0.698 174.691 175.510 -0.203 0.000 1.184 328 N CA 0.713 53.524 53.050 -0.398 0.000 0.888 328 N CB 1.603 39.600 38.487 -0.816 0.000 1.038 328 N HN 0.407 nan 8.380 nan 0.000 0.517 329 G N 0.945 109.693 108.800 -0.087 0.000 2.663 329 G HA2 -0.176 3.785 3.960 0.000 0.000 0.686 329 G HA3 -0.176 3.785 3.960 0.000 0.000 0.686 329 G C -0.782 174.153 174.900 0.058 0.000 1.246 329 G CA -0.921 44.173 45.100 -0.010 0.000 0.795 329 G HN 0.238 nan 8.290 nan 0.000 0.627 330 Q N 0.494 120.318 119.800 0.040 0.000 2.271 330 Q HA 0.525 4.866 4.340 0.000 0.000 0.273 330 Q C 1.294 177.389 176.000 0.159 0.000 1.051 330 Q CA 0.848 56.688 55.803 0.061 0.000 0.901 330 Q CB 0.328 29.041 28.738 -0.041 0.000 1.174 330 Q HN 1.307 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.693 114.554 0.232 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.257 62.100 0.261 0.000 1.349 331 T CB 0.000 68.947 68.868 0.132 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658