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 1w3v_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 0.000 174.609 174.600 0.015 0.000 1.055 3 S CA 0.000 58.206 58.200 0.010 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 V N 1.324 121.247 119.914 0.016 0.000 2.546 4 V HA 0.797 4.918 4.120 0.001 0.000 0.284 4 V C 0.730 176.834 176.094 0.018 0.000 1.050 4 V CA -0.442 61.872 62.300 0.024 0.000 0.981 4 V CB 0.930 32.770 31.823 0.029 0.000 0.990 4 V HN 0.879 nan 8.190 nan 0.000 0.474 5 S N 2.963 118.675 115.700 0.020 0.000 2.585 5 S HA 0.546 5.017 4.470 0.001 0.000 0.273 5 S C 0.625 175.233 174.600 0.013 0.000 1.339 5 S CA 0.188 58.397 58.200 0.014 0.000 1.028 5 S CB 0.678 63.886 63.200 0.013 0.000 0.906 5 S HN 1.287 nan 8.310 nan 0.000 0.528 6 K N 1.040 121.445 120.400 0.009 0.000 2.276 6 K HA 0.692 5.013 4.320 0.001 0.000 0.283 6 K C 0.154 176.759 176.600 0.009 0.000 1.044 6 K CA -0.232 56.060 56.287 0.008 0.000 0.944 6 K CB 0.176 32.681 32.500 0.009 0.000 1.012 6 K HN 0.910 nan 8.250 nan 0.000 0.472 7 A N 1.428 124.250 122.820 0.003 0.000 2.407 7 A HA 0.307 4.628 4.320 0.001 0.000 0.248 7 A C 0.534 178.133 177.584 0.024 0.000 1.082 7 A CA -0.110 51.930 52.037 0.005 0.000 0.785 7 A CB 0.051 19.036 19.000 -0.026 0.000 1.020 7 A HN 0.838 nan 8.150 nan 0.000 0.489 8 N N 0.906 119.626 118.700 0.033 0.000 2.399 8 N HA 0.394 5.134 4.740 0.001 0.000 0.259 8 N C -0.859 174.698 175.510 0.077 0.000 1.160 8 N CA -0.061 53.018 53.050 0.049 0.000 0.946 8 N CB 0.451 38.961 38.487 0.038 0.000 1.156 8 N HN 0.504 nan 8.380 nan 0.000 0.489 9 V N 6.035 126.010 119.914 0.103 0.000 2.380 9 V HA 0.400 4.521 4.120 0.001 0.000 0.272 9 V C -2.079 174.137 176.094 0.203 0.000 1.011 9 V CA -1.454 60.939 62.300 0.154 0.000 0.826 9 V CB 1.147 33.051 31.823 0.134 0.000 1.040 9 V HN 0.620 nan 8.190 nan 0.000 0.441 10 P HA 0.316 nan 4.420 nan 0.000 0.274 10 P C -0.602 176.849 177.300 0.251 0.000 1.231 10 P CA -0.385 62.815 63.100 0.166 0.000 0.790 10 P CB 0.959 32.715 31.700 0.092 0.000 0.951 11 K N 1.942 122.464 120.400 0.203 0.000 2.234 11 K HA 0.489 4.809 4.320 0.001 0.000 0.277 11 K C -0.204 176.501 176.600 0.174 0.000 1.038 11 K CA -0.348 56.080 56.287 0.235 0.000 0.888 11 K CB 0.624 33.216 32.500 0.154 0.000 1.091 11 K HN 0.411 nan 8.250 nan 0.000 0.467 12 I N 2.199 122.899 120.570 0.218 0.000 2.389 12 I HA 0.066 4.237 4.170 0.001 0.000 0.288 12 I C -0.272 175.936 176.117 0.152 0.000 0.999 12 I CA -0.890 60.474 61.300 0.106 0.000 1.129 12 I CB 1.600 39.568 38.000 -0.054 0.000 1.288 12 I HN 0.542 nan 8.210 nan 0.000 0.444 13 D N 6.391 126.850 120.400 0.099 0.000 2.344 13 D HA 0.062 4.703 4.640 0.001 0.000 0.253 13 D C 0.856 177.225 176.300 0.116 0.000 1.255 13 D CA -0.133 53.932 54.000 0.110 0.000 0.894 13 D CB 1.397 42.241 40.800 0.073 0.000 1.067 13 D HN 0.385 nan 8.370 nan 0.000 0.492 14 V N 1.819 121.841 119.914 0.180 0.000 3.649 14 V HA 0.000 4.121 4.120 0.001 0.000 0.275 14 V C 1.897 178.139 176.094 0.247 0.000 1.281 14 V CA 0.728 63.139 62.300 0.183 0.000 1.143 14 V CB -0.670 31.292 31.823 0.232 0.000 0.892 14 V HN 0.487 nan 8.190 nan 0.000 0.441 15 S N 1.506 117.357 115.700 0.251 0.000 2.402 15 S HA -0.077 4.393 4.470 0.001 0.000 0.233 15 S C -0.014 174.755 174.600 0.282 0.000 1.030 15 S CA 1.659 60.046 58.200 0.311 0.000 1.003 15 S CB -1.988 61.304 63.200 0.154 0.000 0.813 15 S HN 0.585 nan 8.310 nan 0.000 0.477 16 P HA 0.045 nan 4.420 nan 0.000 0.222 16 P C 1.167 178.528 177.300 0.103 0.000 1.147 16 P CA 0.727 63.896 63.100 0.116 0.000 0.790 16 P CB -0.237 31.502 31.700 0.065 0.000 0.780 17 L N -3.014 118.249 121.223 0.065 0.000 2.551 17 L HA -0.039 4.302 4.340 0.001 0.000 0.228 17 L C 1.415 178.209 176.870 -0.126 0.000 1.153 17 L CA 0.830 55.633 54.840 -0.062 0.000 0.851 17 L CB -0.657 41.307 42.059 -0.157 0.000 0.959 17 L HN -0.043 nan 8.230 nan 0.000 0.451 18 F N -0.496 119.489 119.950 0.059 0.000 2.765 18 F HA 0.220 4.749 4.527 0.004 0.000 0.302 18 F C 1.578 177.407 175.800 0.048 0.000 1.111 18 F CA -0.104 57.931 58.000 0.058 0.000 1.359 18 F CB 0.064 39.099 39.000 0.059 0.000 1.097 18 F HN -0.049 nan 8.300 nan 0.000 0.577 19 G N -0.961 107.953 108.800 0.189 0.000 3.107 19 G HA2 0.273 4.234 3.960 0.001 0.000 0.232 19 G HA3 0.273 4.234 3.960 0.001 0.000 0.232 19 G C -0.442 174.507 174.900 0.080 0.000 1.339 19 G CA -0.365 44.809 45.100 0.125 0.000 1.033 19 G HN -0.039 nan 8.290 nan 0.000 0.567 20 D N -0.240 120.197 120.400 0.062 0.000 2.571 20 D HA 0.116 4.757 4.640 0.001 0.000 0.239 20 D C -0.545 175.776 176.300 0.036 0.000 1.267 20 D CA -0.104 53.923 54.000 0.045 0.000 0.823 20 D CB 1.031 41.855 40.800 0.040 0.000 1.056 20 D HN 0.235 nan 8.370 nan 0.000 0.494 21 D N 1.837 122.260 120.400 0.038 0.000 2.468 21 D HA 0.023 4.664 4.640 0.001 0.000 0.218 21 D C 1.386 177.701 176.300 0.025 0.000 1.155 21 D CA -0.122 53.895 54.000 0.029 0.000 0.924 21 D CB 0.856 41.675 40.800 0.031 0.000 1.029 21 D HN -0.161 nan 8.370 nan 0.000 0.515 22 Q N 2.460 122.272 119.800 0.020 0.000 2.096 22 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 22 Q C 1.851 177.857 176.000 0.011 0.000 0.982 22 Q CA 1.377 57.189 55.803 0.015 0.000 0.850 22 Q CB -0.515 28.230 28.738 0.012 0.000 0.901 22 Q HN 0.610 nan 8.270 nan 0.000 0.422 23 A N 1.231 124.057 122.820 0.009 0.000 1.902 23 A HA -0.046 4.274 4.320 0.001 0.000 0.217 23 A C 2.370 179.958 177.584 0.006 0.000 1.181 23 A CA 1.912 53.953 52.037 0.006 0.000 0.623 23 A CB -0.681 18.322 19.000 0.005 0.000 0.818 23 A HN 0.371 nan 8.150 nan 0.000 0.443 24 A N -0.195 122.632 122.820 0.011 0.000 1.933 24 A HA -0.146 4.175 4.320 0.001 0.000 0.218 24 A C 2.099 179.688 177.584 0.009 0.000 1.175 24 A CA 1.721 53.766 52.037 0.012 0.000 0.628 24 A CB -0.392 18.621 19.000 0.022 0.000 0.814 24 A HN 0.545 nan 8.150 nan 0.000 0.444 25 K N -0.906 119.501 120.400 0.011 0.000 2.057 25 K HA -0.090 4.230 4.320 0.001 0.000 0.207 25 K C 2.018 178.614 176.600 -0.007 0.000 1.049 25 K CA 1.430 57.719 56.287 0.004 0.000 0.931 25 K CB -0.279 32.228 32.500 0.010 0.000 0.714 25 K HN 0.371 nan 8.250 nan 0.000 0.440 26 M N 0.613 120.211 119.600 -0.004 0.000 2.159 26 M HA -0.141 4.339 4.480 0.001 0.000 0.263 26 M C 1.935 178.224 176.300 -0.018 0.000 1.063 26 M CA 1.572 56.867 55.300 -0.009 0.000 1.110 26 M CB -0.801 31.797 32.600 -0.004 0.000 1.374 26 M HN 0.126 nan 8.290 nan 0.000 0.411 27 R N -0.544 119.946 120.500 -0.017 0.000 2.115 27 R HA -0.057 4.284 4.340 0.001 0.000 0.230 27 R C 2.248 178.520 176.300 -0.046 0.000 1.111 27 R CA 0.951 57.036 56.100 -0.024 0.000 0.976 27 R CB -0.385 29.907 30.300 -0.014 0.000 0.870 27 R HN 0.218 nan 8.270 nan 0.000 0.445 28 V N 0.979 120.864 119.914 -0.048 0.000 2.307 28 V HA -0.211 3.909 4.120 0.001 0.000 0.245 28 V C 2.471 178.483 176.094 -0.137 0.000 1.045 28 V CA 1.908 64.157 62.300 -0.086 0.000 1.024 28 V CB -0.709 31.077 31.823 -0.061 0.000 0.651 28 V HN 0.370 nan 8.190 nan 0.000 0.449 29 A N -0.488 122.275 122.820 -0.096 0.000 1.940 29 A HA -0.312 4.008 4.320 0.001 0.000 0.219 29 A C 2.264 179.788 177.584 -0.099 0.000 1.176 29 A CA 2.117 54.096 52.037 -0.097 0.000 0.631 29 A CB -0.593 18.391 19.000 -0.028 0.000 0.814 29 A HN 0.521 nan 8.150 nan 0.000 0.446 30 Q N -0.127 119.631 119.800 -0.070 0.000 2.084 30 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 30 Q C 2.089 178.023 176.000 -0.111 0.000 0.978 30 Q CA 2.237 58.006 55.803 -0.057 0.000 0.844 30 Q CB -0.319 28.398 28.738 -0.035 0.000 0.898 30 Q HN 0.830 nan 8.270 nan 0.000 0.426 31 Q N -0.183 119.523 119.800 -0.157 0.000 2.124 31 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 31 Q C 2.295 178.075 176.000 -0.366 0.000 0.977 31 Q CA 1.345 57.019 55.803 -0.215 0.000 0.850 31 Q CB -0.050 28.564 28.738 -0.207 0.000 0.901 31 Q HN 0.416 nan 8.270 nan 0.000 0.429 32 I N 0.778 121.058 120.570 -0.483 0.000 2.226 32 I HA -0.273 3.898 4.170 0.001 0.000 0.245 32 I C 2.063 177.886 176.117 -0.490 0.000 1.100 32 I CA 1.376 62.250 61.300 -0.710 0.000 1.374 32 I CB -0.256 37.275 38.000 -0.781 0.000 1.057 32 I HN 0.230 nan 8.210 nan 0.000 0.413 33 D N 1.028 121.266 120.400 -0.269 0.000 2.104 33 D HA -0.217 4.423 4.640 0.001 0.000 0.194 33 D C 2.170 178.365 176.300 -0.175 0.000 0.994 33 D CA 1.742 55.671 54.000 -0.119 0.000 0.830 33 D CB 0.051 40.907 40.800 0.094 0.000 0.959 33 D HN 0.304 nan 8.370 nan 0.000 0.452 34 A N 0.321 123.056 122.820 -0.142 0.000 1.902 34 A HA 0.030 4.351 4.320 0.001 0.000 0.217 34 A C 2.373 179.876 177.584 -0.134 0.000 1.181 34 A CA 2.252 54.224 52.037 -0.108 0.000 0.623 34 A CB -1.096 17.856 19.000 -0.081 0.000 0.818 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.763 121.950 122.820 -0.178 0.000 1.930 35 A HA -0.006 4.314 4.320 0.001 0.000 0.217 35 A C 2.380 179.888 177.584 -0.127 0.000 1.175 35 A CA 1.859 53.834 52.037 -0.103 0.000 0.627 35 A CB -0.704 18.263 19.000 -0.055 0.000 0.815 35 A HN 0.439 nan 8.150 nan 0.000 0.443 36 S N -0.467 115.058 115.700 -0.291 0.000 2.423 36 S HA -0.086 4.384 4.470 0.001 0.000 0.231 36 S C 1.878 176.280 174.600 -0.331 0.000 1.014 36 S CA 1.238 59.179 58.200 -0.433 0.000 0.965 36 S CB -0.186 62.358 63.200 -1.093 0.000 0.785 36 S HN 0.624 nan 8.310 nan 0.000 0.495 37 R N 0.319 120.662 120.500 -0.262 0.000 2.280 37 R HA 0.177 4.517 4.340 0.001 0.000 0.195 37 R C 1.194 177.438 176.300 -0.093 0.000 0.935 37 R CA 0.430 56.427 56.100 -0.172 0.000 1.033 37 R CB 0.106 30.317 30.300 -0.148 0.000 0.964 37 R HN 0.276 nan 8.270 nan 0.000 0.489 38 D N -0.409 119.947 120.400 -0.074 0.000 2.626 38 D HA -0.050 4.591 4.640 0.001 0.000 0.260 38 D C 1.633 177.929 176.300 -0.007 0.000 1.281 38 D CA 1.365 55.348 54.000 -0.030 0.000 1.098 38 D CB -0.127 40.663 40.800 -0.016 0.000 0.923 38 D HN -0.031 nan 8.370 nan 0.000 0.233 39 T N -3.059 111.514 114.554 0.032 0.000 3.067 39 T HA 0.275 4.626 4.350 0.001 0.000 0.261 39 T C 1.545 176.313 174.700 0.114 0.000 1.110 39 T CA 1.103 63.254 62.100 0.085 0.000 1.113 39 T CB 0.049 68.997 68.868 0.134 0.000 0.917 39 T HN 0.590 nan 8.240 nan 0.000 0.499 40 G N 0.429 109.245 108.800 0.026 0.000 2.157 40 G HA2 -0.139 3.822 3.960 0.001 0.000 0.239 40 G HA3 -0.139 3.822 3.960 0.001 0.000 0.239 40 G C -0.158 174.581 174.900 -0.268 0.000 0.982 40 G CA -0.146 44.883 45.100 -0.118 0.000 0.650 40 G HN 0.555 nan 8.290 nan 0.000 0.527 41 F N 0.072 120.006 119.950 -0.027 0.000 2.551 41 F HA 0.791 5.318 4.527 0.001 0.000 0.316 41 F C 0.112 175.937 175.800 0.041 0.000 1.089 41 F CA -1.161 56.788 58.000 -0.084 0.000 0.915 41 F CB 1.841 40.745 39.000 -0.159 0.000 1.186 41 F HN 0.237 nan 8.300 nan 0.000 0.456 42 F N 0.109 120.071 119.950 0.021 0.000 2.645 42 F HA 0.675 5.202 4.527 0.001 0.000 0.310 42 F C -2.173 173.591 175.800 -0.060 0.000 1.102 42 F CA -1.775 56.226 58.000 0.002 0.000 0.952 42 F CB 0.980 39.979 39.000 -0.003 0.000 1.326 42 F HN 0.276 nan 8.300 nan 0.000 0.456 43 Y N 1.900 122.356 120.300 0.260 0.000 2.326 43 Y HA 0.638 5.189 4.550 0.001 0.000 0.337 43 Y C 0.401 176.513 175.900 0.353 0.000 1.023 43 Y CA -0.626 57.584 58.100 0.184 0.000 1.143 43 Y CB 1.571 40.122 38.460 0.152 0.000 1.183 43 Y HN 0.950 nan 8.280 nan 0.000 0.485 44 A N 4.336 127.426 122.820 0.450 0.000 2.354 44 A HA 0.596 4.916 4.320 0.001 0.000 0.281 44 A C -0.335 177.569 177.584 0.534 0.000 1.174 44 A CA -0.425 51.914 52.037 0.503 0.000 0.828 44 A CB -0.381 18.871 19.000 0.420 0.000 1.099 44 A HN 0.674 nan 8.150 nan 0.000 0.516 45 V N 0.763 120.923 119.914 0.409 0.000 3.019 45 V HA 0.625 4.745 4.120 0.001 0.000 0.317 45 V C 0.178 176.373 176.094 0.169 0.000 1.094 45 V CA -1.008 61.469 62.300 0.295 0.000 1.000 45 V CB 1.517 33.449 31.823 0.181 0.000 1.060 45 V HN 0.930 nan 8.190 nan 0.000 0.443 46 N N 1.061 119.742 118.700 -0.030 0.000 2.740 46 N HA -0.226 4.515 4.740 0.001 0.000 0.248 46 N C 0.547 176.053 175.510 -0.006 0.000 1.062 46 N CA 1.415 54.426 53.050 -0.065 0.000 0.704 46 N CB -1.415 37.085 38.487 0.022 0.000 0.968 46 N HN 1.243 nan 8.380 nan 0.000 0.547 47 H N -2.490 116.699 119.070 0.197 0.000 2.551 47 H HA 0.370 4.927 4.556 0.001 0.000 0.266 47 H C 1.706 177.087 175.328 0.088 0.000 0.964 47 H CA 1.024 57.216 56.048 0.239 0.000 1.180 47 H CB -0.010 29.943 29.762 0.318 0.000 1.408 47 H HN 0.342 nan 8.280 nan 0.000 0.563 48 G N 0.444 109.238 108.800 -0.011 0.000 2.179 48 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 48 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 48 G C 0.114 175.114 174.900 0.166 0.000 0.977 48 G CA 0.338 45.435 45.100 -0.005 0.000 0.641 48 G HN 0.455 nan 8.290 nan 0.000 0.533 49 I N 0.769 121.633 120.570 0.489 0.000 2.385 49 I HA 0.219 4.390 4.170 0.001 0.000 0.294 49 I C 0.316 176.646 176.117 0.355 0.000 0.988 49 I CA -0.903 60.634 61.300 0.396 0.000 1.265 49 I CB 1.334 39.596 38.000 0.437 0.000 1.388 49 I HN 0.031 nan 8.210 nan 0.000 0.480 50 N N 5.701 124.541 118.700 0.234 0.000 2.739 50 N HA 0.037 4.778 4.740 0.001 0.000 0.266 50 N C 0.794 176.378 175.510 0.123 0.000 1.168 50 N CA -0.188 52.960 53.050 0.165 0.000 1.055 50 N CB 0.735 39.303 38.487 0.135 0.000 1.393 50 N HN 0.540 nan 8.380 nan 0.000 0.514 51 V N 0.886 120.850 119.914 0.084 0.000 2.667 51 V HA -0.094 4.026 4.120 0.001 0.000 0.252 51 V C 2.126 178.080 176.094 -0.232 0.000 1.065 51 V CA 1.024 63.218 62.300 -0.175 0.000 1.083 51 V CB -0.499 31.171 31.823 -0.254 0.000 0.692 51 V HN 0.486 nan 8.190 nan 0.000 0.468 52 Q N 1.380 121.145 119.800 -0.057 0.000 2.124 52 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 52 Q C 2.474 178.437 176.000 -0.063 0.000 0.977 52 Q CA 2.351 58.132 55.803 -0.036 0.000 0.850 52 Q CB -0.188 28.556 28.738 0.010 0.000 0.901 52 Q HN 0.752 nan 8.270 nan 0.000 0.429 53 R N -0.095 120.383 120.500 -0.037 0.000 2.073 53 R HA -0.120 4.221 4.340 0.001 0.000 0.229 53 R C 2.534 178.747 176.300 -0.146 0.000 1.120 53 R CA 1.027 57.090 56.100 -0.062 0.000 0.967 53 R CB -0.325 29.991 30.300 0.028 0.000 0.862 53 R HN 0.272 nan 8.270 nan 0.000 0.436 54 L N 0.433 121.625 121.223 -0.052 0.000 2.013 54 L HA -0.191 4.150 4.340 0.001 0.000 0.212 54 L C 2.257 179.007 176.870 -0.200 0.000 1.073 54 L CA 2.389 57.179 54.840 -0.084 0.000 0.753 54 L CB -0.907 40.981 42.059 -0.284 0.000 0.890 54 L HN 0.182 nan 8.230 nan 0.000 0.432 55 S N -1.473 114.088 115.700 -0.232 0.000 2.368 55 S HA -0.260 4.211 4.470 0.001 0.000 0.225 55 S C 2.024 176.596 174.600 -0.047 0.000 1.030 55 S CA 1.438 59.582 58.200 -0.094 0.000 0.999 55 S CB -0.340 62.850 63.200 -0.016 0.000 0.844 55 S HN 0.697 nan 8.310 nan 0.000 0.459 56 Q N 1.200 120.947 119.800 -0.088 0.000 2.046 56 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 56 Q C 2.037 177.968 176.000 -0.114 0.000 0.975 56 Q CA 1.658 57.413 55.803 -0.080 0.000 0.836 56 Q CB -0.219 28.466 28.738 -0.089 0.000 0.896 56 Q HN 0.283 nan 8.270 nan 0.000 0.428 57 K N -0.494 119.754 120.400 -0.252 0.000 2.097 57 K HA -0.051 4.270 4.320 0.001 0.000 0.206 57 K C 2.163 178.728 176.600 -0.059 0.000 1.049 57 K CA 1.668 57.778 56.287 -0.296 0.000 0.933 57 K CB -0.687 31.262 32.500 -0.918 0.000 0.717 57 K HN 0.292 nan 8.250 nan 0.000 0.442 58 T N 1.553 116.088 114.554 -0.031 0.000 2.777 58 T HA -0.124 4.226 4.350 0.001 0.000 0.266 58 T C 1.927 176.637 174.700 0.016 0.000 1.040 58 T CA 1.371 63.493 62.100 0.036 0.000 1.141 58 T CB -0.015 68.876 68.868 0.038 0.000 0.868 58 T HN 0.292 nan 8.240 nan 0.000 0.444 59 K N 1.065 121.502 120.400 0.061 0.000 2.063 59 K HA -0.173 4.148 4.320 0.001 0.000 0.208 59 K C 2.187 178.830 176.600 0.072 0.000 1.048 59 K CA 1.577 57.926 56.287 0.103 0.000 0.928 59 K CB -0.062 32.484 32.500 0.078 0.000 0.713 59 K HN 0.410 nan 8.250 nan 0.000 0.442 60 E N -0.315 119.911 120.200 0.043 0.000 2.085 60 E HA -0.210 4.140 4.350 0.001 0.000 0.194 60 E C 1.839 178.479 176.600 0.066 0.000 0.994 60 E CA 1.441 57.865 56.400 0.040 0.000 0.801 60 E CB -0.232 29.484 29.700 0.027 0.000 0.743 60 E HN 0.327 nan 8.360 nan 0.000 0.453 61 F N 1.154 121.031 119.950 -0.122 0.000 2.075 61 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 61 F C 2.056 177.783 175.800 -0.123 0.000 1.113 61 F CA 1.973 59.808 58.000 -0.275 0.000 1.218 61 F CB -0.520 38.041 39.000 -0.731 0.000 0.984 61 F HN 0.033 nan 8.300 nan 0.000 0.472 62 H N -1.012 117.922 119.070 -0.228 0.000 2.387 62 H HA -0.164 4.394 4.556 0.002 0.000 0.299 62 H C 1.901 177.106 175.328 -0.207 0.000 1.099 62 H CA 1.428 57.316 56.048 -0.267 0.000 1.315 62 H CB 0.015 29.765 29.762 -0.019 0.000 1.380 62 H HN 0.222 nan 8.280 nan 0.000 0.513 63 M N -0.070 119.539 119.600 0.016 0.000 2.541 63 M HA -0.003 4.478 4.480 0.001 0.000 0.252 63 M C 2.021 178.288 176.300 -0.054 0.000 1.125 63 M CA 0.674 55.967 55.300 -0.012 0.000 1.091 63 M CB -0.176 32.434 32.600 0.016 0.000 1.420 63 M HN 0.242 nan 8.290 nan 0.000 0.486 64 S N -0.878 114.778 115.700 -0.073 0.000 2.505 64 S HA 0.220 4.691 4.470 0.001 0.000 0.216 64 S C 0.803 175.362 174.600 -0.069 0.000 1.018 64 S CA -0.500 57.657 58.200 -0.071 0.000 0.911 64 S CB 0.141 63.293 63.200 -0.080 0.000 0.818 64 S HN 0.404 nan 8.310 nan 0.000 0.497 65 I N 4.022 124.508 120.570 -0.140 0.000 2.648 65 I HA 0.171 4.342 4.170 0.001 0.000 0.284 65 I C 0.390 176.379 176.117 -0.213 0.000 1.153 65 I CA 0.170 61.346 61.300 -0.207 0.000 1.426 65 I CB 1.092 38.719 38.000 -0.622 0.000 1.381 65 I HN 0.419 nan 8.210 nan 0.000 0.571 66 T N 3.785 118.242 114.554 -0.162 0.000 2.944 66 T HA 0.460 4.811 4.350 0.001 0.000 0.284 66 T C -1.922 172.661 174.700 -0.196 0.000 1.010 66 T CA -1.719 60.295 62.100 -0.144 0.000 1.025 66 T CB 1.477 70.302 68.868 -0.072 0.000 1.079 66 T HN 0.360 nan 8.240 nan 0.000 0.516 67 P HA -0.135 nan 4.420 nan 0.000 0.216 67 P C 1.446 178.674 177.300 -0.120 0.000 1.150 67 P CA 1.136 64.110 63.100 -0.210 0.000 0.843 67 P CB 0.106 31.752 31.700 -0.090 0.000 0.787 68 E N 0.245 120.456 120.200 0.019 0.000 2.058 68 E HA -0.249 4.101 4.350 0.001 0.000 0.194 68 E C 1.800 178.452 176.600 0.086 0.000 0.997 68 E CA 1.357 57.831 56.400 0.124 0.000 0.801 68 E CB -0.272 29.477 29.700 0.083 0.000 0.746 68 E HN 0.301 nan 8.360 nan 0.000 0.450 69 E N 0.326 120.520 120.200 -0.012 0.000 2.110 69 E HA -0.184 4.167 4.350 0.001 0.000 0.193 69 E C 2.153 178.692 176.600 -0.103 0.000 0.988 69 E CA 1.093 57.478 56.400 -0.025 0.000 0.804 69 E CB 0.005 29.675 29.700 -0.050 0.000 0.745 69 E HN 0.224 nan 8.360 nan 0.000 0.458 70 K N 0.168 120.379 120.400 -0.315 0.000 2.057 70 K HA -0.164 4.156 4.320 0.001 0.000 0.207 70 K C 1.859 178.354 176.600 -0.174 0.000 1.049 70 K CA 1.485 57.470 56.287 -0.503 0.000 0.931 70 K CB -0.223 31.782 32.500 -0.824 0.000 0.714 70 K HN 0.238 nan 8.250 nan 0.000 0.440 71 W N 1.821 123.097 121.300 -0.040 0.000 2.358 71 W HA -0.175 4.486 4.660 0.002 0.000 0.303 71 W C 1.725 178.312 176.519 0.113 0.000 1.208 71 W CA 0.380 57.739 57.345 0.023 0.000 1.274 71 W CB -0.105 29.354 29.460 -0.003 0.000 1.138 71 W HN 0.092 nan 8.180 nan 0.000 0.515 72 D N -0.164 120.444 120.400 0.347 0.000 2.264 72 D HA -0.079 4.562 4.640 0.001 0.000 0.208 72 D C 1.827 178.350 176.300 0.372 0.000 0.966 72 D CA 1.152 55.358 54.000 0.342 0.000 0.864 72 D CB -0.343 40.589 40.800 0.219 0.000 0.933 72 D HN 0.228 nan 8.370 nan 0.000 0.499 73 L N -0.024 121.383 121.223 0.306 0.000 2.640 73 L HA 0.306 4.647 4.340 0.001 0.000 0.230 73 L C 0.828 177.925 176.870 0.378 0.000 1.123 73 L CA -0.378 54.645 54.840 0.306 0.000 0.900 73 L CB 0.172 42.435 42.059 0.339 0.000 1.146 73 L HN -0.161 nan 8.230 nan 0.000 0.484 74 A N 1.586 124.669 122.820 0.439 0.000 2.498 74 A HA 0.294 4.615 4.320 0.001 0.000 0.239 74 A C 0.543 178.365 177.584 0.397 0.000 1.068 74 A CA -0.387 51.888 52.037 0.396 0.000 0.766 74 A CB -0.079 19.149 19.000 0.380 0.000 1.003 74 A HN 0.339 nan 8.150 nan 0.000 0.497 75 I N -0.802 119.903 120.570 0.223 0.000 3.194 75 I HA 0.484 4.654 4.170 0.001 0.000 0.283 75 I C 1.643 177.841 176.117 0.134 0.000 1.199 75 I CA -0.149 61.211 61.300 0.100 0.000 1.328 75 I CB 0.261 38.151 38.000 -0.184 0.000 1.404 75 I HN 0.748 nan 8.210 nan 0.000 0.618 76 R N 3.356 123.895 120.500 0.065 0.000 2.159 76 R HA -0.040 4.301 4.340 0.001 0.000 0.237 76 R C 2.094 178.374 176.300 -0.034 0.000 1.131 76 R CA 1.853 57.976 56.100 0.038 0.000 0.982 76 R CB -1.922 28.388 30.300 0.016 0.000 0.868 76 R HN 0.957 nan 8.270 nan 0.000 0.453 77 A N -0.717 122.027 122.820 -0.126 0.000 2.019 77 A HA 0.013 4.334 4.320 0.001 0.000 0.219 77 A C 1.986 179.329 177.584 -0.402 0.000 1.164 77 A CA 1.399 53.253 52.037 -0.304 0.000 0.644 77 A CB -0.332 18.383 19.000 -0.475 0.000 0.805 77 A HN 0.712 nan 8.150 nan 0.000 0.449 78 Y N -1.959 118.359 120.300 0.029 0.000 2.462 78 Y HA 0.274 4.825 4.550 0.002 0.000 0.253 78 Y C 0.636 176.658 175.900 0.202 0.000 1.095 78 Y CA -0.024 58.162 58.100 0.144 0.000 1.283 78 Y CB 0.575 39.123 38.460 0.147 0.000 1.138 78 Y HN 0.319 nan 8.280 nan 0.000 0.522 79 N N 0.358 119.174 118.700 0.192 0.000 2.571 79 N HA 0.133 4.874 4.740 0.001 0.000 0.286 79 N C -0.183 175.290 175.510 -0.062 0.000 1.138 79 N CA -0.186 52.881 53.050 0.028 0.000 0.859 79 N CB 1.130 39.574 38.487 -0.072 0.000 1.414 79 N HN 0.023 nan 8.380 nan 0.000 0.529 80 K N 1.331 121.691 120.400 -0.067 0.000 2.362 80 K HA -0.036 4.285 4.320 0.001 0.000 0.200 80 K C 0.615 177.191 176.600 -0.041 0.000 1.046 80 K CA 0.936 57.195 56.287 -0.046 0.000 0.952 80 K CB 0.418 32.890 32.500 -0.047 0.000 0.753 80 K HN 0.609 nan 8.250 nan 0.000 0.466 81 E N -0.046 120.092 120.200 -0.102 0.000 2.347 81 E HA -0.107 4.244 4.350 0.001 0.000 0.196 81 E C 0.092 176.782 176.600 0.150 0.000 1.008 81 E CA 0.664 57.047 56.400 -0.029 0.000 0.852 81 E CB 0.020 29.671 29.700 -0.082 0.000 0.783 81 E HN 0.508 nan 8.360 nan 0.000 0.505 82 H N 0.686 119.783 119.070 0.045 0.000 2.423 82 H HA 0.157 4.714 4.556 0.001 0.000 0.227 82 H C 0.840 176.185 175.328 0.029 0.000 1.596 82 H CA -0.699 55.377 56.048 0.048 0.000 1.207 82 H CB 0.486 30.291 29.762 0.073 0.000 1.595 82 H HN -0.013 nan 8.280 nan 0.000 0.534 83 Q N 0.480 120.358 119.800 0.130 0.000 2.291 83 Q HA -0.114 4.227 4.340 0.001 0.000 0.206 83 Q C 0.820 176.851 176.000 0.051 0.000 0.976 83 Q CA 0.990 56.833 55.803 0.068 0.000 0.875 83 Q CB 0.222 28.985 28.738 0.043 0.000 0.927 83 Q HN 0.661 nan 8.270 nan 0.000 0.450 84 D N 0.363 120.796 120.400 0.054 0.000 2.347 84 D HA -0.036 4.605 4.640 0.001 0.000 0.213 84 D C 0.050 176.366 176.300 0.027 0.000 0.985 84 D CA 0.418 54.436 54.000 0.029 0.000 0.879 84 D CB 0.205 41.016 40.800 0.019 0.000 0.919 84 D HN 0.295 nan 8.370 nan 0.000 0.526 85 Q N 0.782 120.609 119.800 0.045 0.000 2.571 85 Q HA 0.213 4.554 4.340 0.001 0.000 0.222 85 Q C 0.745 176.758 176.000 0.021 0.000 1.167 85 Q CA -0.268 55.556 55.803 0.036 0.000 0.966 85 Q CB 1.631 30.405 28.738 0.059 0.000 1.274 85 Q HN -0.040 nan 8.270 nan 0.000 0.552 86 V N 1.606 121.525 119.914 0.009 0.000 2.685 86 V HA -0.053 4.068 4.120 0.001 0.000 0.244 86 V C 1.715 177.811 176.094 0.004 0.000 1.054 86 V CA 1.260 63.555 62.300 -0.007 0.000 1.076 86 V CB 0.058 31.880 31.823 -0.002 0.000 0.725 86 V HN 0.569 nan 8.190 nan 0.000 0.467 87 R N 0.139 120.661 120.500 0.038 0.000 2.119 87 R HA 0.445 4.786 4.340 0.001 0.000 0.202 87 R C 0.941 177.317 176.300 0.127 0.000 1.114 87 R CA 0.697 56.853 56.100 0.093 0.000 1.089 87 R CB 0.105 30.439 30.300 0.056 0.000 1.000 87 R HN 0.378 nan 8.270 nan 0.000 0.487 88 A N 1.051 123.897 122.820 0.043 0.000 2.301 88 A HA 0.641 4.961 4.320 0.001 0.000 0.298 88 A C 0.181 177.747 177.584 -0.031 0.000 1.185 88 A CA 0.334 52.348 52.037 -0.039 0.000 0.830 88 A CB 0.790 19.740 19.000 -0.082 0.000 1.112 88 A HN 0.462 nan 8.150 nan 0.000 0.508 89 G N 0.095 108.833 108.800 -0.102 0.000 2.293 89 G HA2 0.201 4.162 3.960 0.001 0.000 0.282 89 G HA3 0.201 4.162 3.960 0.001 0.000 0.282 89 G C -1.248 173.830 174.900 0.296 0.000 1.299 89 G CA -0.645 44.501 45.100 0.075 0.000 1.018 89 G HN 1.018 nan 8.290 nan 0.000 0.478 90 Y N 0.202 120.714 120.300 0.353 0.000 2.308 90 Y HA 0.682 5.233 4.550 0.000 0.000 0.329 90 Y C -0.552 175.507 175.900 0.265 0.000 1.111 90 Y CA -0.219 58.117 58.100 0.394 0.000 1.179 90 Y CB 1.215 39.828 38.460 0.256 0.000 1.201 90 Y HN 0.448 nan 8.280 nan 0.000 0.483 91 Y N 5.816 125.980 120.300 -0.227 0.000 2.388 91 Y HA 0.352 4.903 4.550 0.001 0.000 0.328 91 Y C -0.911 174.737 175.900 -0.421 0.000 0.963 91 Y CA -1.291 56.679 58.100 -0.216 0.000 1.240 91 Y CB 0.469 38.871 38.460 -0.097 0.000 1.118 91 Y HN 0.416 nan 8.280 nan 0.000 0.484 92 L N 2.646 123.393 121.223 -0.794 0.000 2.417 92 L HA 0.345 4.686 4.340 0.001 0.000 0.268 92 L C 0.794 177.437 176.870 -0.377 0.000 1.158 92 L CA 0.011 54.517 54.840 -0.557 0.000 0.819 92 L CB 0.734 42.305 42.059 -0.813 0.000 1.112 92 L HN 0.674 nan 8.230 nan 0.000 0.458 93 S N 2.398 117.982 115.700 -0.194 0.000 2.614 93 S HA 0.622 5.092 4.470 0.001 0.000 0.265 93 S C -0.156 174.388 174.600 -0.093 0.000 1.303 93 S CA -0.600 57.532 58.200 -0.113 0.000 1.000 93 S CB 0.576 63.712 63.200 -0.106 0.000 0.935 93 S HN 0.404 nan 8.310 nan 0.000 0.551 94 I N 1.740 122.292 120.570 -0.029 0.000 2.537 94 I HA 0.325 4.495 4.170 0.001 0.000 0.276 94 I C -2.662 173.442 176.117 -0.022 0.000 1.063 94 I CA -2.384 58.919 61.300 0.003 0.000 1.144 94 I CB 1.584 39.622 38.000 0.064 0.000 1.252 94 I HN 0.400 nan 8.210 nan 0.000 0.480 95 P HA 0.042 nan 4.420 nan 0.000 0.264 95 P C 1.049 178.324 177.300 -0.042 0.000 1.183 95 P CA 0.882 63.948 63.100 -0.057 0.000 0.763 95 P CB 0.676 32.346 31.700 -0.051 0.000 0.807 96 G N 2.162 110.924 108.800 -0.063 0.000 2.205 96 G HA2 -0.270 3.691 3.960 0.001 0.000 0.261 96 G HA3 -0.270 3.691 3.960 0.001 0.000 0.261 96 G C 1.025 175.906 174.900 -0.031 0.000 0.980 96 G CA 0.400 45.472 45.100 -0.046 0.000 0.632 96 G HN 0.519 nan 8.290 nan 0.000 0.533 97 K N -0.773 119.612 120.400 -0.024 0.000 2.567 97 K HA 0.234 4.554 4.320 0.001 0.000 0.199 97 K C 0.680 177.288 176.600 0.015 0.000 1.412 97 K CA 0.703 56.990 56.287 0.001 0.000 1.020 97 K CB 0.800 33.312 32.500 0.019 0.000 1.487 97 K HN 0.379 nan 8.250 nan 0.000 0.531 98 K N 0.622 121.027 120.400 0.009 0.000 2.541 98 K HA 0.490 4.811 4.320 0.001 0.000 0.250 98 K C -0.025 176.567 176.600 -0.012 0.000 0.950 98 K CA -0.068 56.239 56.287 0.034 0.000 0.805 98 K CB 1.852 34.392 32.500 0.067 0.000 1.166 98 K HN -0.035 nan 8.250 nan 0.000 0.430 99 A N 4.067 126.887 122.820 0.001 0.000 1.911 99 A HA 0.064 4.385 4.320 0.001 0.000 0.212 99 A C 0.623 178.171 177.584 -0.060 0.000 1.189 99 A CA 0.424 52.426 52.037 -0.057 0.000 0.639 99 A CB 0.017 19.012 19.000 -0.010 0.000 0.839 99 A HN 0.454 nan 8.150 nan 0.000 0.449 100 V N 1.642 121.519 119.914 -0.062 0.000 2.843 100 V HA 0.328 4.449 4.120 0.001 0.000 0.305 100 V C -0.159 175.813 176.094 -0.202 0.000 1.065 100 V CA 0.249 62.396 62.300 -0.255 0.000 1.116 100 V CB 0.838 32.417 31.823 -0.406 0.000 0.968 100 V HN 0.723 nan 8.190 nan 0.000 0.487 101 E N 4.561 124.602 120.200 -0.266 0.000 2.413 101 E HA 0.787 5.138 4.350 0.001 0.000 0.277 101 E C -1.333 175.084 176.600 -0.306 0.000 0.958 101 E CA -0.788 55.483 56.400 -0.216 0.000 0.779 101 E CB 2.276 31.919 29.700 -0.096 0.000 1.278 101 E HN 0.743 nan 8.360 nan 0.000 0.456 102 S N 0.832 116.293 115.700 -0.397 0.000 2.615 102 S HA 0.675 5.145 4.470 0.001 0.000 0.269 102 S C -1.562 172.771 174.600 -0.444 0.000 1.161 102 S CA -1.004 57.000 58.200 -0.326 0.000 0.817 102 S CB 1.283 64.289 63.200 -0.324 0.000 1.131 102 S HN 0.586 nan 8.310 nan 0.000 0.467 103 F N 1.163 120.980 119.950 -0.223 0.000 2.518 103 F HA 0.711 5.239 4.527 0.002 0.000 0.323 103 F C -0.556 175.279 175.800 0.058 0.000 1.129 103 F CA -0.779 57.203 58.000 -0.030 0.000 0.920 103 F CB 1.501 40.691 39.000 0.316 0.000 1.160 103 F HN 1.061 nan 8.300 nan 0.000 0.440 104 C N 8.085 127.064 119.300 -0.535 0.000 2.382 104 C HA 0.854 5.315 4.460 0.001 0.000 0.327 104 C C -1.304 173.360 174.990 -0.543 0.000 1.250 104 C CA -0.403 58.374 59.018 -0.400 0.000 1.707 104 C CB -0.205 27.397 27.740 -0.231 0.000 2.272 104 C HN 0.841 nan 8.230 nan 0.000 0.506 105 Y N 4.264 124.313 120.300 -0.418 0.000 2.553 105 Y HA 0.827 5.377 4.550 0.001 0.000 0.347 105 Y C -1.091 174.770 175.900 -0.064 0.000 1.019 105 Y CA -1.460 56.431 58.100 -0.348 0.000 1.032 105 Y CB 0.499 38.705 38.460 -0.425 0.000 1.284 105 Y HN 0.615 nan 8.280 nan 0.000 0.466 106 L N 1.146 122.387 121.223 0.031 0.000 2.391 106 L HA 0.439 4.779 4.340 0.001 0.000 0.266 106 L C 0.099 176.758 176.870 -0.352 0.000 1.035 106 L CA -1.572 53.255 54.840 -0.021 0.000 0.877 106 L CB 0.652 42.751 42.059 0.066 0.000 1.504 106 L HN 0.731 nan 8.230 nan 0.000 0.503 107 N N 1.325 119.637 118.700 -0.646 0.000 2.301 107 N HA -0.047 4.694 4.740 0.001 0.000 0.267 107 N C -1.968 173.087 175.510 -0.758 0.000 1.304 107 N CA -0.712 51.665 53.050 -1.121 0.000 0.851 107 N CB 1.060 38.704 38.487 -1.404 0.000 1.070 107 N HN 0.240 nan 8.380 nan 0.000 0.483 108 P HA -0.046 nan 4.420 nan 0.000 0.222 108 P C 0.472 177.771 177.300 -0.002 0.000 1.147 108 P CA 0.873 63.877 63.100 -0.159 0.000 0.790 108 P CB 0.287 31.940 31.700 -0.079 0.000 0.780 109 N N -1.276 117.418 118.700 -0.011 0.000 2.550 109 N HA -0.031 4.710 4.740 0.001 0.000 0.186 109 N C 0.006 175.671 175.510 0.257 0.000 1.110 109 N CA 0.523 53.653 53.050 0.133 0.000 0.912 109 N CB -0.397 38.198 38.487 0.180 0.000 0.968 109 N HN 0.122 nan 8.380 nan 0.000 0.448 110 F N 2.072 122.023 119.950 0.001 0.000 2.679 110 F HA 0.113 4.641 4.527 0.002 0.000 0.351 110 F C 1.326 177.144 175.800 0.029 0.000 1.279 110 F CA -0.927 57.016 58.000 -0.094 0.000 1.227 110 F CB -1.403 37.520 39.000 -0.128 0.000 1.623 110 F HN -0.208 nan 8.300 nan 0.000 0.666 111 T N -0.873 113.847 114.554 0.278 0.000 2.912 111 T HA 0.356 4.707 4.350 0.001 0.000 0.280 111 T C -1.737 173.062 174.700 0.164 0.000 0.989 111 T CA -2.111 60.107 62.100 0.195 0.000 0.995 111 T CB 1.754 70.724 68.868 0.169 0.000 1.077 111 T HN -0.012 nan 8.240 nan 0.000 0.531 112 P HA -0.089 nan 4.420 nan 0.000 0.218 112 P C 0.877 178.225 177.300 0.080 0.000 1.146 112 P CA 1.128 64.279 63.100 0.085 0.000 0.813 112 P CB -0.095 31.646 31.700 0.068 0.000 0.778 113 D N -3.504 116.952 120.400 0.092 0.000 2.339 113 D HA -0.093 4.548 4.640 0.001 0.000 0.217 113 D C 0.668 177.019 176.300 0.086 0.000 1.050 113 D CA -0.022 54.019 54.000 0.068 0.000 0.856 113 D CB -1.264 39.564 40.800 0.046 0.000 0.922 113 D HN 0.213 nan 8.370 nan 0.000 0.518 114 H N 1.456 120.548 119.070 0.036 0.000 2.848 114 H HA 0.057 4.614 4.556 0.001 0.000 0.341 114 H C -1.554 173.756 175.328 -0.031 0.000 1.060 114 H CA -1.012 55.057 56.048 0.036 0.000 1.444 114 H CB 1.632 31.455 29.762 0.102 0.000 1.446 114 H HN -0.169 nan 8.280 nan 0.000 0.583 115 P HA -0.132 nan 4.420 nan 0.000 0.218 115 P C 1.392 178.668 177.300 -0.040 0.000 1.148 115 P CA 1.115 64.157 63.100 -0.097 0.000 0.822 115 P CB 0.353 31.951 31.700 -0.170 0.000 0.784 116 R N -0.978 119.581 120.500 0.098 0.000 2.153 116 R HA 0.076 4.416 4.340 0.001 0.000 0.218 116 R C 2.126 178.234 176.300 -0.320 0.000 1.072 116 R CA 0.704 56.623 56.100 -0.302 0.000 0.990 116 R CB -1.081 28.729 30.300 -0.817 0.000 0.889 116 R HN 0.257 nan 8.270 nan 0.000 0.452 117 I N 1.238 121.723 120.570 -0.142 0.000 2.233 117 I HA -0.200 3.971 4.170 0.001 0.000 0.243 117 I C 2.262 178.339 176.117 -0.067 0.000 1.093 117 I CA 1.145 62.378 61.300 -0.111 0.000 1.380 117 I CB -0.892 37.091 38.000 -0.029 0.000 1.067 117 I HN 0.119 nan 8.210 nan 0.000 0.413 118 Q N 0.677 120.456 119.800 -0.035 0.000 2.096 118 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 118 Q C 2.253 178.218 176.000 -0.059 0.000 0.982 118 Q CA 1.829 57.612 55.803 -0.034 0.000 0.850 118 Q CB -0.323 28.401 28.738 -0.024 0.000 0.901 118 Q HN 0.532 nan 8.270 nan 0.000 0.422 119 A N 0.639 123.403 122.820 -0.094 0.000 2.167 119 A HA -0.056 4.265 4.320 0.001 0.000 0.214 119 A C 0.416 177.931 177.584 -0.116 0.000 1.151 119 A CA 0.327 52.300 52.037 -0.106 0.000 0.735 119 A CB 0.100 19.018 19.000 -0.135 0.000 0.802 119 A HN 0.242 nan 8.150 nan 0.000 0.467 120 K N 0.216 120.541 120.400 -0.125 0.000 3.117 120 K HA -0.120 4.201 4.320 0.001 0.000 0.269 120 K C -0.411 176.105 176.600 -0.140 0.000 1.098 120 K CA 1.109 57.331 56.287 -0.108 0.000 0.785 120 K CB -3.121 29.341 32.500 -0.063 0.000 1.242 120 K HN 0.499 nan 8.250 nan 0.000 0.491 121 T N 2.725 117.129 114.554 -0.251 0.000 2.888 121 T HA 0.209 4.559 4.350 0.001 0.000 0.301 121 T C -2.076 172.540 174.700 -0.140 0.000 1.001 121 T CA -0.770 61.133 62.100 -0.329 0.000 1.147 121 T CB 0.739 69.193 68.868 -0.689 0.000 0.931 121 T HN 0.018 nan 8.240 nan 0.000 0.541 122 P HA 0.018 nan 4.420 nan 0.000 0.266 122 P C 1.003 178.388 177.300 0.141 0.000 1.193 122 P CA 0.768 63.903 63.100 0.058 0.000 0.770 122 P CB 0.218 31.997 31.700 0.131 0.000 0.836 123 T N -1.687 112.913 114.554 0.076 0.000 7.013 123 T HA -0.261 4.090 4.350 0.001 0.000 0.288 123 T C 0.079 174.695 174.700 -0.139 0.000 2.146 123 T CA 1.041 63.142 62.100 0.002 0.000 3.498 123 T CB -2.878 66.015 68.868 0.041 0.000 1.517 123 T HN 0.597 nan 8.240 nan 0.000 1.113 124 H N 2.082 121.062 119.070 -0.150 0.000 2.467 124 H HA 0.837 5.394 4.556 0.001 0.000 0.326 124 H C 0.310 175.515 175.328 -0.205 0.000 1.094 124 H CA -0.261 55.577 56.048 -0.350 0.000 1.253 124 H CB 1.126 30.473 29.762 -0.692 0.000 1.439 124 H HN 0.630 nan 8.280 nan 0.000 0.479 125 E N 1.163 121.374 120.200 0.020 0.000 2.413 125 E HA 0.372 4.723 4.350 0.001 0.000 0.277 125 E C -1.057 175.620 176.600 0.129 0.000 0.958 125 E CA -1.063 55.367 56.400 0.050 0.000 0.779 125 E CB 2.678 32.406 29.700 0.047 0.000 1.278 125 E HN 0.186 nan 8.360 nan 0.000 0.456 126 V N 2.626 122.595 119.914 0.092 0.000 2.461 126 V HA 0.126 4.247 4.120 0.001 0.000 0.275 126 V C 0.184 176.318 176.094 0.068 0.000 1.047 126 V CA -0.794 61.577 62.300 0.118 0.000 0.955 126 V CB 0.604 32.486 31.823 0.099 0.000 0.988 126 V HN 0.554 nan 8.190 nan 0.000 0.471 127 N N 2.660 121.401 118.700 0.068 0.000 2.416 127 N HA 0.213 4.954 4.740 0.001 0.000 0.246 127 N C -0.239 175.170 175.510 -0.168 0.000 1.260 127 N CA -0.058 52.925 53.050 -0.111 0.000 0.897 127 N CB 1.355 39.770 38.487 -0.119 0.000 1.110 127 N HN 0.644 nan 8.380 nan 0.000 0.439 128 V N -1.372 118.340 119.914 -0.337 0.000 2.581 128 V HA 0.775 4.896 4.120 0.001 0.000 0.303 128 V C -0.985 174.911 176.094 -0.330 0.000 1.041 128 V CA -0.910 61.287 62.300 -0.172 0.000 0.907 128 V CB 1.180 32.987 31.823 -0.026 0.000 0.994 128 V HN 0.582 nan 8.190 nan 0.000 0.442 129 W N 2.423 123.866 121.300 0.238 0.000 3.032 129 W HA 0.737 5.398 4.660 0.003 0.000 0.335 129 W C -2.257 174.358 176.519 0.161 0.000 1.154 129 W CA -1.616 55.862 57.345 0.222 0.000 1.204 129 W CB 1.676 31.216 29.460 0.133 0.000 1.416 129 W HN 0.517 nan 8.180 nan 0.000 0.521 130 P HA 0.179 nan 4.420 nan 0.000 0.274 130 P C -0.364 177.104 177.300 0.279 0.000 1.260 130 P CA -0.126 63.117 63.100 0.238 0.000 0.793 130 P CB 0.115 31.844 31.700 0.049 0.000 1.048 131 D N -0.053 120.497 120.400 0.249 0.000 2.458 131 D HA -0.018 4.623 4.640 0.001 0.000 0.243 131 D C 1.101 177.527 176.300 0.211 0.000 1.146 131 D CA -0.020 54.100 54.000 0.200 0.000 0.877 131 D CB 0.141 41.032 40.800 0.152 0.000 1.176 131 D HN 0.524 nan 8.370 nan 0.000 0.461 132 E N 0.261 120.553 120.200 0.153 0.000 2.118 132 E HA -0.194 4.157 4.350 0.001 0.000 0.195 132 E C 2.364 179.022 176.600 0.097 0.000 0.992 132 E CA 2.545 59.020 56.400 0.125 0.000 0.804 132 E CB -0.230 29.512 29.700 0.070 0.000 0.741 132 E HN 0.655 nan 8.360 nan 0.000 0.458 133 T N -1.762 112.834 114.554 0.071 0.000 2.867 133 T HA -0.068 4.283 4.350 0.001 0.000 0.268 133 T C 1.689 176.387 174.700 -0.003 0.000 1.057 133 T CA 1.172 63.292 62.100 0.032 0.000 1.136 133 T CB -0.173 68.710 68.868 0.025 0.000 0.874 133 T HN 0.132 nan 8.240 nan 0.000 0.466 134 K N 0.246 120.645 120.400 -0.002 0.000 2.243 134 K HA 0.043 4.364 4.320 0.001 0.000 0.201 134 K C 0.553 176.894 176.600 -0.430 0.000 1.051 134 K CA 0.684 56.873 56.287 -0.163 0.000 0.970 134 K CB 0.140 32.584 32.500 -0.094 0.000 0.755 134 K HN 0.534 nan 8.250 nan 0.000 0.465 135 H N 0.697 119.800 119.070 0.055 0.000 2.379 135 H HA 0.227 4.783 4.556 0.001 0.000 0.229 135 H C -2.642 172.751 175.328 0.107 0.000 1.423 135 H CA -2.194 53.902 56.048 0.079 0.000 1.375 135 H CB 0.583 30.405 29.762 0.101 0.000 1.592 135 H HN -0.005 nan 8.280 nan 0.000 0.507 136 P HA 0.012 nan 4.420 nan 0.000 0.264 136 P C 1.288 178.653 177.300 0.109 0.000 1.193 136 P CA 1.116 64.269 63.100 0.087 0.000 0.763 136 P CB 0.719 32.442 31.700 0.038 0.000 0.810 137 G N 2.688 111.539 108.800 0.084 0.000 2.212 137 G HA2 -0.396 3.564 3.960 0.001 0.000 0.266 137 G HA3 -0.396 3.564 3.960 0.001 0.000 0.266 137 G C 0.720 175.679 174.900 0.098 0.000 0.978 137 G CA 0.336 45.478 45.100 0.069 0.000 0.632 137 G HN 0.496 nan 8.290 nan 0.000 0.537 138 F N 1.259 121.213 119.950 0.006 0.000 2.075 138 F HA -0.016 4.510 4.527 -0.001 0.000 0.297 138 F C 2.681 178.394 175.800 -0.145 0.000 1.113 138 F CA 2.702 60.691 58.000 -0.018 0.000 1.218 138 F CB -0.454 38.536 39.000 -0.017 0.000 0.984 138 F HN 0.349 nan 8.300 nan 0.000 0.472 139 Q N 0.125 119.654 119.800 -0.452 0.000 2.061 139 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 139 Q C 1.839 177.341 176.000 -0.830 0.000 0.984 139 Q CA 2.225 57.388 55.803 -1.067 0.000 0.846 139 Q CB -0.328 27.778 28.738 -1.053 0.000 0.902 139 Q HN 0.425 nan 8.270 nan 0.000 0.421 140 D N -0.179 119.962 120.400 -0.433 0.000 2.117 140 D HA -0.157 4.484 4.640 0.001 0.000 0.197 140 D C 1.602 177.768 176.300 -0.222 0.000 0.987 140 D CA 0.912 54.746 54.000 -0.277 0.000 0.829 140 D CB -0.409 40.310 40.800 -0.135 0.000 0.961 140 D HN 0.291 nan 8.370 nan 0.000 0.460 141 F N 1.883 121.676 119.950 -0.262 0.000 2.102 141 F HA -0.157 4.370 4.527 0.000 0.000 0.298 141 F C 2.237 177.923 175.800 -0.189 0.000 1.105 141 F CA 1.688 59.584 58.000 -0.173 0.000 1.239 141 F CB -0.259 38.664 39.000 -0.128 0.000 0.991 141 F HN -0.064 nan 8.300 nan 0.000 0.474 142 A N 0.003 122.541 122.820 -0.470 0.000 1.898 142 A HA -0.169 4.152 4.320 0.001 0.000 0.216 142 A C 2.125 179.559 177.584 -0.250 0.000 1.181 142 A CA 1.761 53.542 52.037 -0.427 0.000 0.620 142 A CB -0.857 17.648 19.000 -0.825 0.000 0.819 142 A HN 0.568 nan 8.150 nan 0.000 0.442 143 E N -1.020 118.954 120.200 -0.376 0.000 2.106 143 E HA -0.239 4.112 4.350 0.001 0.000 0.192 143 E C 2.230 178.753 176.600 -0.128 0.000 0.984 143 E CA 1.324 57.597 56.400 -0.211 0.000 0.806 143 E CB -0.112 29.445 29.700 -0.239 0.000 0.750 143 E HN 0.663 nan 8.360 nan 0.000 0.458 144 Q N 0.211 119.927 119.800 -0.140 0.000 2.119 144 Q HA -0.208 4.133 4.340 0.001 0.000 0.201 144 Q C 1.806 177.727 176.000 -0.132 0.000 0.972 144 Q CA 1.351 57.120 55.803 -0.058 0.000 0.847 144 Q CB -0.415 28.250 28.738 -0.122 0.000 0.903 144 Q HN 0.377 nan 8.270 nan 0.000 0.433 145 Y N -0.394 119.663 120.300 -0.405 0.000 2.181 145 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 145 Y C 1.934 177.706 175.900 -0.214 0.000 1.146 145 Y CA 1.908 59.803 58.100 -0.343 0.000 1.164 145 Y CB -0.745 37.474 38.460 -0.402 0.000 0.982 145 Y HN 0.309 nan 8.280 nan 0.000 0.515 146 Y N -0.842 119.188 120.300 -0.451 0.000 2.114 146 Y HA -0.343 4.207 4.550 0.000 0.000 0.282 146 Y C 1.900 177.362 175.900 -0.731 0.000 1.165 146 Y CA 2.305 60.007 58.100 -0.665 0.000 1.148 146 Y CB -0.843 37.233 38.460 -0.639 0.000 0.972 146 Y HN 0.221 nan 8.280 nan 0.000 0.504 147 W N 0.132 121.418 121.300 -0.023 0.000 2.436 147 W HA -0.120 4.540 4.660 -0.001 0.000 0.284 147 W C 2.056 178.503 176.519 -0.120 0.000 1.225 147 W CA 0.560 57.867 57.345 -0.062 0.000 1.271 147 W CB -0.218 29.199 29.460 -0.073 0.000 1.114 147 W HN 0.025 nan 8.180 nan 0.000 0.559 148 D N -0.094 120.272 120.400 -0.057 0.000 2.117 148 D HA -0.170 4.471 4.640 0.001 0.000 0.198 148 D C 2.254 178.402 176.300 -0.253 0.000 0.982 148 D CA 1.266 55.207 54.000 -0.098 0.000 0.828 148 D CB -0.826 39.914 40.800 -0.101 0.000 0.967 148 D HN 0.024 nan 8.370 nan 0.000 0.464 149 V N 0.153 119.662 119.914 -0.676 0.000 2.719 149 V HA -0.130 3.990 4.120 0.001 0.000 0.252 149 V C 1.930 177.601 176.094 -0.705 0.000 1.065 149 V CA 0.844 62.623 62.300 -0.869 0.000 1.086 149 V CB -0.409 30.593 31.823 -1.369 0.000 0.700 149 V HN 0.048 nan 8.190 nan 0.000 0.467 150 F N 1.896 121.424 119.950 -0.703 0.000 2.126 150 F HA -0.031 4.496 4.527 0.000 0.000 0.299 150 F C 2.118 177.990 175.800 0.121 0.000 1.096 150 F CA 2.061 59.992 58.000 -0.114 0.000 1.255 150 F CB -0.919 38.084 39.000 0.004 0.000 0.997 150 F HN 0.203 nan 8.300 nan 0.000 0.479 151 G N 0.538 109.526 108.800 0.313 0.000 2.421 151 G HA2 -0.296 3.664 3.960 0.001 0.000 0.216 151 G HA3 -0.296 3.664 3.960 0.001 0.000 0.216 151 G C 1.589 176.604 174.900 0.191 0.000 1.171 151 G CA 0.969 46.248 45.100 0.297 0.000 0.775 151 G HN 0.447 nan 8.290 nan 0.000 0.543 152 L N 1.232 122.533 121.223 0.129 0.000 2.042 152 L HA -0.022 4.318 4.340 0.001 0.000 0.210 152 L C 2.840 179.671 176.870 -0.066 0.000 1.076 152 L CA 2.535 57.433 54.840 0.096 0.000 0.749 152 L CB -0.741 41.290 42.059 -0.047 0.000 0.893 152 L HN 0.170 nan 8.230 nan 0.000 0.432 153 S N -0.831 114.812 115.700 -0.094 0.000 2.382 153 S HA -0.148 4.323 4.470 0.001 0.000 0.228 153 S C 1.974 176.484 174.600 -0.149 0.000 1.027 153 S CA 1.341 59.466 58.200 -0.124 0.000 0.991 153 S CB -0.347 62.814 63.200 -0.065 0.000 0.823 153 S HN 0.579 nan 8.310 nan 0.000 0.469 154 S N 1.731 117.398 115.700 -0.056 0.000 2.368 154 S HA -0.043 4.428 4.470 0.001 0.000 0.225 154 S C 2.288 176.858 174.600 -0.050 0.000 1.030 154 S CA 0.972 59.175 58.200 0.006 0.000 0.999 154 S CB -0.509 62.732 63.200 0.068 0.000 0.844 154 S HN 0.612 nan 8.310 nan 0.000 0.459 155 A N 1.548 124.264 122.820 -0.174 0.000 1.877 155 A HA -0.032 4.288 4.320 0.001 0.000 0.216 155 A C 2.120 179.607 177.584 -0.160 0.000 1.186 155 A CA 1.226 53.060 52.037 -0.338 0.000 0.620 155 A CB -0.788 17.614 19.000 -0.996 0.000 0.822 155 A HN 0.452 nan 8.150 nan 0.000 0.443 156 L N -0.651 120.523 121.223 -0.081 0.000 2.046 156 L HA -0.181 4.159 4.340 0.001 0.000 0.208 156 L C 2.520 179.511 176.870 0.202 0.000 1.077 156 L CA 1.030 55.919 54.840 0.081 0.000 0.747 156 L CB -0.546 41.599 42.059 0.143 0.000 0.896 156 L HN 0.368 nan 8.230 nan 0.000 0.432 157 L N -0.396 120.897 121.223 0.117 0.000 2.131 157 L HA -0.215 4.125 4.340 0.001 0.000 0.210 157 L C 2.593 179.658 176.870 0.326 0.000 1.092 157 L CA 1.263 56.226 54.840 0.206 0.000 0.759 157 L CB -0.423 41.675 42.059 0.066 0.000 0.903 157 L HN 0.255 nan 8.230 nan 0.000 0.435 158 K N -0.100 120.409 120.400 0.181 0.000 2.057 158 K HA -0.104 4.216 4.320 0.001 0.000 0.207 158 K C 2.160 178.852 176.600 0.154 0.000 1.049 158 K CA 1.269 57.648 56.287 0.154 0.000 0.931 158 K CB -0.435 32.102 32.500 0.060 0.000 0.714 158 K HN 0.375 nan 8.250 nan 0.000 0.440 159 G N 0.254 109.118 108.800 0.108 0.000 2.418 159 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 159 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 159 G C 1.207 176.162 174.900 0.091 0.000 1.158 159 G CA 0.691 45.814 45.100 0.038 0.000 0.771 159 G HN 0.208 nan 8.290 nan 0.000 0.545 160 Y N 1.318 121.736 120.300 0.197 0.000 2.181 160 Y HA 0.012 4.562 4.550 0.001 0.000 0.288 160 Y C 3.160 179.342 175.900 0.470 0.000 1.146 160 Y CA 1.012 59.309 58.100 0.328 0.000 1.164 160 Y CB -0.296 38.323 38.460 0.264 0.000 0.982 160 Y HN 0.267 nan 8.280 nan 0.000 0.515 161 A N 0.095 123.293 122.820 0.631 0.000 1.883 161 A HA -0.186 4.135 4.320 0.001 0.000 0.217 161 A C 2.241 179.897 177.584 0.120 0.000 1.186 161 A CA 1.778 54.006 52.037 0.317 0.000 0.624 161 A CB -1.145 17.986 19.000 0.219 0.000 0.822 161 A HN 0.469 nan 8.150 nan 0.000 0.444 162 L N -0.817 120.478 121.223 0.120 0.000 2.083 162 L HA -0.206 4.134 4.340 0.001 0.000 0.209 162 L C 3.080 179.991 176.870 0.067 0.000 1.083 162 L CA 1.027 55.898 54.840 0.051 0.000 0.752 162 L CB -0.578 41.504 42.059 0.038 0.000 0.899 162 L HN 0.455 nan 8.230 nan 0.000 0.433 163 A N -0.074 122.824 122.820 0.129 0.000 1.972 163 A HA -0.139 4.181 4.320 0.001 0.000 0.219 163 A C 2.086 179.804 177.584 0.224 0.000 1.169 163 A CA 1.384 53.528 52.037 0.177 0.000 0.635 163 A CB -0.555 18.578 19.000 0.221 0.000 0.810 163 A HN 0.420 nan 8.150 nan 0.000 0.446 164 L N -1.273 120.068 121.223 0.197 0.000 2.592 164 L HA 0.240 4.581 4.340 0.001 0.000 0.227 164 L C 1.501 178.337 176.870 -0.057 0.000 1.127 164 L CA 0.481 55.383 54.840 0.104 0.000 0.884 164 L CB -0.010 42.154 42.059 0.174 0.000 1.065 164 L HN 0.569 nan 8.230 nan 0.000 0.457 165 G N -0.260 108.498 108.800 -0.070 0.000 2.136 165 G HA2 -0.209 3.751 3.960 0.001 0.000 0.242 165 G HA3 -0.209 3.751 3.960 0.001 0.000 0.242 165 G C 0.176 174.937 174.900 -0.231 0.000 0.989 165 G CA -0.117 44.904 45.100 -0.132 0.000 0.682 165 G HN 0.159 nan 8.290 nan 0.000 0.522 166 K N 0.506 120.729 120.400 -0.294 0.000 2.211 166 K HA 0.570 4.891 4.320 0.001 0.000 0.237 166 K C 0.639 177.134 176.600 -0.175 0.000 1.002 166 K CA -0.592 55.456 56.287 -0.399 0.000 0.885 166 K CB 1.122 33.091 32.500 -0.884 0.000 1.136 166 K HN 0.550 nan 8.250 nan 0.000 0.448 167 E N -0.017 120.120 120.200 -0.104 0.000 2.404 167 E HA -0.034 4.316 4.350 0.001 0.000 0.261 167 E C 0.702 177.321 176.600 0.031 0.000 1.074 167 E CA 0.118 56.507 56.400 -0.018 0.000 0.917 167 E CB 0.395 30.098 29.700 0.006 0.000 0.965 167 E HN 0.593 nan 8.360 nan 0.000 0.433 168 E N 2.175 122.402 120.200 0.045 0.000 2.268 168 E HA -0.252 4.098 4.350 0.001 0.000 0.195 168 E C 0.432 177.102 176.600 0.116 0.000 0.995 168 E CA 1.393 57.841 56.400 0.080 0.000 0.836 168 E CB -0.365 29.372 29.700 0.062 0.000 0.763 168 E HN 0.646 nan 8.360 nan 0.000 0.491 169 N N -0.400 118.360 118.700 0.100 0.000 2.314 169 N HA 0.077 4.818 4.740 0.001 0.000 0.200 169 N C 0.599 176.175 175.510 0.109 0.000 1.135 169 N CA -0.221 52.889 53.050 0.102 0.000 0.835 169 N CB -0.051 38.470 38.487 0.057 0.000 0.989 169 N HN 0.121 nan 8.380 nan 0.000 0.478 170 F N 0.555 120.461 119.950 -0.074 0.000 2.091 170 F HA -0.206 4.321 4.527 0.001 0.000 0.299 170 F C 1.076 176.805 175.800 -0.119 0.000 1.103 170 F CA 1.716 59.598 58.000 -0.195 0.000 1.228 170 F CB 0.025 38.764 39.000 -0.435 0.000 0.984 170 F HN -0.004 nan 8.300 nan 0.000 0.477 171 F N -0.348 119.765 119.950 0.271 0.000 2.317 171 F HA 0.251 4.779 4.527 0.001 0.000 0.290 171 F C 2.463 178.364 175.800 0.169 0.000 1.075 171 F CA 0.737 58.849 58.000 0.188 0.000 1.380 171 F CB -1.491 37.617 39.000 0.180 0.000 1.093 171 F HN -0.038 nan 8.300 nan 0.000 0.524 172 A N 1.216 124.231 122.820 0.325 0.000 2.019 172 A HA -0.184 4.137 4.320 0.001 0.000 0.219 172 A C 2.283 179.990 177.584 0.205 0.000 1.164 172 A CA 1.535 53.731 52.037 0.266 0.000 0.644 172 A CB -0.881 18.244 19.000 0.208 0.000 0.805 172 A HN 0.466 nan 8.150 nan 0.000 0.449 173 R N -1.226 119.321 120.500 0.078 0.000 2.237 173 R HA -0.107 4.234 4.340 0.001 0.000 0.219 173 R C 0.851 177.064 176.300 -0.145 0.000 1.080 173 R CA 1.574 57.631 56.100 -0.072 0.000 0.995 173 R CB -0.614 29.564 30.300 -0.204 0.000 0.875 173 R HN 0.643 nan 8.270 nan 0.000 0.462 174 H N -0.790 118.357 119.070 0.128 0.000 2.551 174 H HA 0.106 4.662 4.556 0.001 0.000 0.271 174 H C -0.671 174.790 175.328 0.221 0.000 0.984 174 H CA -0.077 56.051 56.048 0.134 0.000 1.164 174 H CB 0.308 30.123 29.762 0.089 0.000 1.437 174 H HN 0.085 nan 8.280 nan 0.000 0.550 175 F N 2.524 122.565 119.950 0.152 0.000 2.359 175 F HA 0.352 4.880 4.527 0.001 0.000 0.370 175 F C -0.664 175.323 175.800 0.311 0.000 1.077 175 F CA -0.961 57.122 58.000 0.139 0.000 1.136 175 F CB 0.316 39.309 39.000 -0.011 0.000 1.387 175 F HN -0.279 nan 8.300 nan 0.000 0.468 176 K N 6.497 127.000 120.400 0.172 0.000 2.371 176 K HA 0.417 4.738 4.320 0.001 0.000 0.251 176 K C -2.215 174.454 176.600 0.115 0.000 0.934 176 K CA -1.882 54.517 56.287 0.187 0.000 0.798 176 K CB 2.140 34.727 32.500 0.144 0.000 1.204 176 K HN 0.109 nan 8.250 nan 0.000 0.427 177 P HA -0.156 nan 4.420 nan 0.000 0.218 177 P C 0.094 177.416 177.300 0.037 0.000 1.148 177 P CA 1.198 64.184 63.100 -0.189 0.000 0.822 177 P CB 0.288 31.654 31.700 -0.556 0.000 0.784 178 D N -0.915 119.527 120.400 0.071 0.000 2.277 178 D HA -0.091 4.550 4.640 0.001 0.000 0.208 178 D C 0.766 177.298 176.300 0.387 0.000 0.962 178 D CA 1.235 55.344 54.000 0.183 0.000 0.865 178 D CB -0.209 40.665 40.800 0.123 0.000 0.939 178 D HN 0.381 nan 8.370 nan 0.000 0.510 179 D N -2.321 118.285 120.400 0.344 0.000 2.516 179 D HA -0.015 4.626 4.640 0.001 0.000 0.241 179 D C 0.351 176.915 176.300 0.441 0.000 1.246 179 D CA -0.252 54.051 54.000 0.505 0.000 0.808 179 D CB -0.570 40.494 40.800 0.439 0.000 1.147 179 D HN -0.203 nan 8.370 nan 0.000 0.527 180 T N 0.725 115.447 114.554 0.280 0.000 2.928 180 T HA 0.111 4.461 4.350 0.001 0.000 0.305 180 T C 0.965 175.818 174.700 0.254 0.000 1.035 180 T CA -0.069 62.185 62.100 0.258 0.000 1.145 180 T CB 0.354 69.365 68.868 0.238 0.000 0.963 180 T HN 0.190 nan 8.240 nan 0.000 0.545 181 L N 3.890 125.255 121.223 0.236 0.000 2.627 181 L HA 0.318 4.659 4.340 0.001 0.000 0.232 181 L C 1.562 178.505 176.870 0.122 0.000 1.150 181 L CA -0.500 54.463 54.840 0.205 0.000 0.917 181 L CB -0.702 41.458 42.059 0.168 0.000 1.104 181 L HN 0.717 nan 8.230 nan 0.000 0.445 182 A N 0.388 123.270 122.820 0.103 0.000 2.483 182 A HA 0.370 4.691 4.320 0.001 0.000 0.238 182 A C 0.532 178.110 177.584 -0.011 0.000 1.070 182 A CA 0.146 52.125 52.037 -0.098 0.000 0.770 182 A CB 0.189 19.022 19.000 -0.278 0.000 1.008 182 A HN 0.348 nan 8.150 nan 0.000 0.497 183 S N 0.553 116.179 115.700 -0.124 0.000 2.568 183 S HA 0.698 5.169 4.470 0.001 0.000 0.293 183 S C -0.733 173.846 174.600 -0.034 0.000 1.089 183 S CA -0.744 57.459 58.200 0.005 0.000 0.945 183 S CB 1.517 64.747 63.200 0.050 0.000 1.077 183 S HN 0.777 nan 8.310 nan 0.000 0.485 184 V N 1.959 121.790 119.914 -0.137 0.000 2.483 184 V HA 0.617 4.738 4.120 0.001 0.000 0.295 184 V C -0.614 175.383 176.094 -0.162 0.000 1.035 184 V CA -0.587 61.615 62.300 -0.165 0.000 0.896 184 V CB 1.580 33.120 31.823 -0.472 0.000 0.986 184 V HN 0.843 nan 8.190 nan 0.000 0.447 185 V N 5.903 125.813 119.914 -0.006 0.000 2.531 185 V HA 0.450 4.571 4.120 0.001 0.000 0.301 185 V C -0.358 175.812 176.094 0.127 0.000 1.034 185 V CA -0.530 61.781 62.300 0.018 0.000 0.865 185 V CB 1.810 33.640 31.823 0.011 0.000 0.995 185 V HN 0.641 nan 8.190 nan 0.000 0.424 186 L N 6.209 127.574 121.223 0.236 0.000 2.287 186 L HA 0.544 4.885 4.340 0.001 0.000 0.280 186 L C -0.483 176.618 176.870 0.385 0.000 1.055 186 L CA -0.077 54.975 54.840 0.353 0.000 0.863 186 L CB 0.502 42.831 42.059 0.450 0.000 1.245 186 L HN 0.498 nan 8.230 nan 0.000 0.432 187 I N 3.205 123.923 120.570 0.246 0.000 2.353 187 I HA 0.345 4.516 4.170 0.001 0.000 0.293 187 I C 0.386 176.519 176.117 0.026 0.000 0.992 187 I CA -0.372 60.955 61.300 0.046 0.000 1.268 187 I CB 1.418 39.395 38.000 -0.039 0.000 1.387 187 I HN 0.556 nan 8.210 nan 0.000 0.478 188 R N 6.130 126.440 120.500 -0.317 0.000 2.255 188 R HA 0.355 4.695 4.340 0.001 0.000 0.326 188 R C -1.746 174.398 176.300 -0.259 0.000 0.986 188 R CA -0.489 55.387 56.100 -0.373 0.000 0.847 188 R CB 0.719 30.553 30.300 -0.777 0.000 1.111 188 R HN 0.467 nan 8.270 nan 0.000 0.452 189 Y N 6.438 126.726 120.300 -0.020 0.000 2.369 189 Y HA 0.332 4.882 4.550 0.000 0.000 0.337 189 Y C -1.829 174.111 175.900 0.067 0.000 0.961 189 Y CA -2.148 55.979 58.100 0.045 0.000 1.186 189 Y CB 1.545 40.049 38.460 0.073 0.000 1.139 189 Y HN 0.518 nan 8.280 nan 0.000 0.494 190 P HA 0.050 nan 4.420 nan 0.000 0.279 190 P C -1.188 176.262 177.300 0.249 0.000 1.252 190 P CA -0.454 62.737 63.100 0.152 0.000 0.811 190 P CB 1.327 33.047 31.700 0.034 0.000 1.035 191 Y N 2.685 123.055 120.300 0.117 0.000 2.335 191 Y HA 0.424 4.975 4.550 0.002 0.000 0.331 191 Y C -0.839 175.127 175.900 0.111 0.000 1.094 191 Y CA 0.160 58.343 58.100 0.138 0.000 1.253 191 Y CB 0.192 38.699 38.460 0.079 0.000 1.203 191 Y HN 0.173 nan 8.280 nan 0.000 0.508 192 L N 6.162 127.061 121.223 -0.540 0.000 2.431 192 L HA 0.382 4.722 4.340 0.001 0.000 0.266 192 L C -1.506 175.053 176.870 -0.518 0.000 0.978 192 L CA -0.913 53.649 54.840 -0.463 0.000 0.822 192 L CB 2.150 43.956 42.059 -0.422 0.000 1.310 192 L HN 0.556 nan 8.230 nan 0.000 0.409 193 D N 3.655 123.849 120.400 -0.343 0.000 2.476 193 D HA 0.460 5.101 4.640 0.001 0.000 0.251 193 D C -2.248 174.023 176.300 -0.047 0.000 1.291 193 D CA -0.867 53.044 54.000 -0.149 0.000 0.939 193 D CB 1.665 42.436 40.800 -0.049 0.000 1.221 193 D HN 0.252 nan 8.370 nan 0.000 0.567 194 P HA 0.262 nan 4.420 nan 0.000 0.276 194 P C -1.056 176.254 177.300 0.016 0.000 1.244 194 P CA -0.458 62.651 63.100 0.016 0.000 0.801 194 P CB 0.600 32.315 31.700 0.026 0.000 1.006 195 Y N 2.745 123.038 120.300 -0.011 0.000 2.327 195 Y HA 0.258 4.808 4.550 0.001 0.000 0.336 195 Y C -1.762 174.121 175.900 -0.028 0.000 1.035 195 Y CA -2.017 56.096 58.100 0.021 0.000 1.165 195 Y CB 0.645 39.220 38.460 0.192 0.000 1.181 195 Y HN 0.273 nan 8.280 nan 0.000 0.494 196 P HA 0.139 nan 4.420 nan 0.000 0.276 196 P C 0.181 177.515 177.300 0.057 0.000 1.243 196 P CA 0.384 63.488 63.100 0.008 0.000 0.768 196 P CB 1.257 32.920 31.700 -0.062 0.000 0.856 197 E N 3.439 123.632 120.200 -0.013 0.000 2.160 197 E HA -0.201 4.149 4.350 0.001 0.000 0.195 197 E C 2.003 178.569 176.600 -0.056 0.000 0.991 197 E CA 1.855 58.208 56.400 -0.078 0.000 0.810 197 E CB -1.047 28.605 29.700 -0.080 0.000 0.742 197 E HN 0.625 nan 8.360 nan 0.000 0.466 198 A N 0.187 122.994 122.820 -0.022 0.000 2.125 198 A HA 0.366 4.687 4.320 0.001 0.000 0.219 198 A C 2.539 180.133 177.584 0.017 0.000 1.156 198 A CA 1.732 53.764 52.037 -0.009 0.000 0.671 198 A CB -0.255 18.744 19.000 -0.003 0.000 0.794 198 A HN 1.031 nan 8.150 nan 0.000 0.459 199 A N -0.897 121.953 122.820 0.051 0.000 2.275 199 A HA 0.495 4.816 4.320 0.001 0.000 0.212 199 A C 0.530 178.193 177.584 0.133 0.000 1.201 199 A CA -0.093 52.022 52.037 0.130 0.000 0.843 199 A CB -0.181 18.928 19.000 0.182 0.000 0.873 199 A HN 0.393 nan 8.150 nan 0.000 0.492 200 I N 0.731 121.281 120.570 -0.033 0.000 2.362 200 I HA 0.273 4.444 4.170 0.001 0.000 0.289 200 I C -0.281 175.770 176.117 -0.110 0.000 0.994 200 I CA -0.467 60.716 61.300 -0.196 0.000 1.158 200 I CB 1.780 39.429 38.000 -0.585 0.000 1.315 200 I HN 0.055 nan 8.210 nan 0.000 0.451 201 K N 3.781 124.151 120.400 -0.050 0.000 2.139 201 K HA 0.687 5.007 4.320 0.001 0.000 0.243 201 K C -0.635 175.940 176.600 -0.041 0.000 0.983 201 K CA -0.769 55.498 56.287 -0.033 0.000 0.890 201 K CB 1.964 34.460 32.500 -0.005 0.000 1.090 201 K HN 0.425 nan 8.250 nan 0.000 0.445 202 T N 0.945 115.479 114.554 -0.034 0.000 2.841 202 T HA 0.422 4.772 4.350 0.001 0.000 0.285 202 T C -0.660 174.031 174.700 -0.016 0.000 0.991 202 T CA -0.645 61.437 62.100 -0.029 0.000 0.966 202 T CB 1.566 70.412 68.868 -0.037 0.000 0.962 202 T HN 0.681 nan 8.240 nan 0.000 0.438 203 A N 2.018 124.826 122.820 -0.020 0.000 2.313 203 A HA 0.727 5.048 4.320 0.001 0.000 0.261 203 A C 1.745 179.322 177.584 -0.012 0.000 1.090 203 A CA 0.055 52.079 52.037 -0.020 0.000 0.807 203 A CB -0.151 18.802 19.000 -0.079 0.000 1.055 203 A HN 1.041 nan 8.150 nan 0.000 0.492 204 A N 0.372 123.193 122.820 0.001 0.000 2.032 204 A HA -0.169 4.152 4.320 0.001 0.000 0.221 204 A C 1.382 178.965 177.584 -0.002 0.000 1.165 204 A CA 2.207 54.247 52.037 0.005 0.000 0.645 204 A CB -0.661 18.347 19.000 0.014 0.000 0.807 204 A HN 0.915 nan 8.150 nan 0.000 0.453 205 D N -2.631 117.763 120.400 -0.011 0.000 2.340 205 D HA 0.291 4.932 4.640 0.001 0.000 0.220 205 D C 1.142 177.438 176.300 -0.007 0.000 1.039 205 D CA 0.977 54.975 54.000 -0.003 0.000 0.866 205 D CB -0.445 40.360 40.800 0.009 0.000 0.913 205 D HN 0.787 nan 8.370 nan 0.000 0.523 206 G N -0.617 108.175 108.800 -0.013 0.000 2.176 206 G HA2 -0.251 3.709 3.960 0.001 0.000 0.232 206 G HA3 -0.251 3.709 3.960 0.001 0.000 0.232 206 G C 0.394 175.289 174.900 -0.008 0.000 0.986 206 G CA 0.197 45.291 45.100 -0.009 0.000 0.643 206 G HN 0.447 nan 8.290 nan 0.000 0.522 207 T N 2.173 116.715 114.554 -0.020 0.000 2.916 207 T HA 0.408 4.758 4.350 0.001 0.000 0.303 207 T C 0.569 175.273 174.700 0.006 0.000 1.025 207 T CA 0.259 62.353 62.100 -0.010 0.000 1.142 207 T CB 1.094 69.933 68.868 -0.049 0.000 0.947 207 T HN 0.340 nan 8.240 nan 0.000 0.544 208 K N 3.086 123.518 120.400 0.053 0.000 2.276 208 K HA 0.449 4.769 4.320 0.001 0.000 0.283 208 K C -0.409 176.268 176.600 0.129 0.000 1.044 208 K CA -0.256 56.075 56.287 0.074 0.000 0.944 208 K CB 0.580 33.163 32.500 0.138 0.000 1.012 208 K HN 0.441 nan 8.250 nan 0.000 0.472 209 L N 1.044 122.326 121.223 0.099 0.000 2.354 209 L HA 0.283 4.624 4.340 0.001 0.000 0.264 209 L C 0.773 177.758 176.870 0.191 0.000 1.008 209 L CA -0.582 54.338 54.840 0.134 0.000 0.819 209 L CB 2.138 44.241 42.059 0.074 0.000 1.339 209 L HN 0.606 nan 8.230 nan 0.000 0.420 210 S N 0.654 116.505 115.700 0.252 0.000 2.483 210 S HA 0.232 4.703 4.470 0.001 0.000 0.221 210 S C -0.398 174.439 174.600 0.396 0.000 1.030 210 S CA 0.395 58.800 58.200 0.341 0.000 0.925 210 S CB 0.261 63.696 63.200 0.391 0.000 0.795 210 S HN 0.416 nan 8.310 nan 0.000 0.511 211 F N 1.703 121.740 119.950 0.146 0.000 2.604 211 F HA 0.399 4.927 4.527 0.002 0.000 0.316 211 F C -0.471 175.390 175.800 0.101 0.000 1.136 211 F CA -0.937 57.132 58.000 0.114 0.000 0.989 211 F CB 1.145 40.230 39.000 0.142 0.000 1.258 211 F HN -0.213 nan 8.300 nan 0.000 0.451 212 E N 3.909 123.867 120.200 -0.403 0.000 2.397 212 E HA 0.025 4.376 4.350 0.001 0.000 0.254 212 E C -0.422 176.124 176.600 -0.091 0.000 1.231 212 E CA -0.251 56.010 56.400 -0.232 0.000 0.954 212 E CB 0.505 30.012 29.700 -0.322 0.000 1.024 212 E HN 0.668 nan 8.360 nan 0.000 0.481 213 W N 2.753 124.043 121.300 -0.017 0.000 2.209 213 W HA 0.113 4.773 4.660 0.001 0.000 0.344 213 W C -0.086 176.486 176.519 0.089 0.000 1.285 213 W CA 0.043 57.424 57.345 0.061 0.000 1.267 213 W CB -0.253 29.273 29.460 0.111 0.000 1.167 213 W HN 0.501 nan 8.180 nan 0.000 0.574 214 H N -0.724 118.408 119.070 0.103 0.000 2.935 214 H HA 0.389 4.945 4.556 0.001 0.000 0.297 214 H C -1.739 173.623 175.328 0.057 0.000 1.423 214 H CA -0.911 55.097 56.048 -0.067 0.000 1.161 214 H CB 0.790 30.466 29.762 -0.143 0.000 1.841 214 H HN 0.568 nan 8.280 nan 0.000 0.506 215 E N 0.757 121.041 120.200 0.141 0.000 2.202 215 E HA 0.221 4.571 4.350 0.001 0.000 0.272 215 E C -0.907 175.870 176.600 0.294 0.000 0.951 215 E CA -0.963 55.542 56.400 0.175 0.000 0.813 215 E CB 1.573 31.389 29.700 0.192 0.000 1.151 215 E HN 0.365 nan 8.360 nan 0.000 0.398 216 D N 0.953 121.566 120.400 0.354 0.000 2.341 216 D HA 0.094 4.735 4.640 0.001 0.000 0.245 216 D C -0.593 175.832 176.300 0.209 0.000 1.106 216 D CA -0.168 54.037 54.000 0.342 0.000 0.905 216 D CB 1.252 42.277 40.800 0.376 0.000 1.202 216 D HN 0.000 nan 8.370 nan 0.000 0.426 217 V N 2.474 122.434 119.914 0.077 0.000 2.299 217 V HA 0.411 4.532 4.120 0.001 0.000 0.255 217 V C 0.128 176.286 176.094 0.107 0.000 1.100 217 V CA 0.024 62.335 62.300 0.018 0.000 0.938 217 V CB -0.518 31.166 31.823 -0.232 0.000 1.139 217 V HN 0.717 nan 8.190 nan 0.000 0.490 218 S N 3.530 119.426 115.700 0.326 0.000 2.645 218 S HA 0.404 4.875 4.470 0.001 0.000 0.268 218 S C -0.268 174.480 174.600 0.246 0.000 1.110 218 S CA -0.601 57.779 58.200 0.300 0.000 0.823 218 S CB 1.560 64.902 63.200 0.238 0.000 1.091 218 S HN 0.278 nan 8.310 nan 0.000 0.466 219 L N 1.245 122.540 121.223 0.120 0.000 2.034 219 L HA 0.534 4.874 4.340 0.001 0.000 0.203 219 L C 0.613 177.353 176.870 -0.217 0.000 1.074 219 L CA 1.859 56.669 54.840 -0.051 0.000 0.748 219 L CB -0.556 41.382 42.059 -0.201 0.000 0.905 219 L HN 0.855 nan 8.230 nan 0.000 0.439 220 I N -4.737 115.670 120.570 -0.272 0.000 3.074 220 I HA 0.510 4.681 4.170 0.001 0.000 0.310 220 I C -0.898 175.123 176.117 -0.161 0.000 1.153 220 I CA -0.609 60.521 61.300 -0.283 0.000 0.993 220 I CB 2.072 39.810 38.000 -0.437 0.000 1.237 220 I HN -0.229 nan 8.210 nan 0.000 0.443 221 T N 2.854 117.328 114.554 -0.132 0.000 2.829 221 T HA 0.599 4.950 4.350 0.001 0.000 0.280 221 T C -0.712 173.902 174.700 -0.145 0.000 0.999 221 T CA -0.471 61.563 62.100 -0.110 0.000 0.983 221 T CB 1.939 70.808 68.868 0.002 0.000 0.968 221 T HN 0.435 nan 8.240 nan 0.000 0.446 222 V N 4.504 124.346 119.914 -0.120 0.000 2.357 222 V HA 0.483 4.604 4.120 0.001 0.000 0.281 222 V C -0.882 175.282 176.094 0.116 0.000 1.015 222 V CA -0.735 61.547 62.300 -0.031 0.000 0.827 222 V CB 1.144 32.935 31.823 -0.053 0.000 1.018 222 V HN 0.669 nan 8.190 nan 0.000 0.432 223 L N 5.776 127.113 121.223 0.190 0.000 2.325 223 L HA 0.631 4.972 4.340 0.001 0.000 0.281 223 L C -1.074 175.924 176.870 0.212 0.000 1.004 223 L CA -0.429 54.514 54.840 0.173 0.000 0.823 223 L CB 1.536 43.618 42.059 0.039 0.000 1.236 223 L HN 0.603 nan 8.230 nan 0.000 0.415 224 Y N 4.420 124.751 120.300 0.053 0.000 2.323 224 Y HA 0.639 5.191 4.550 0.002 0.000 0.331 224 Y C -0.687 175.199 175.900 -0.023 0.000 1.092 224 Y CA -0.112 57.893 58.100 -0.158 0.000 1.150 224 Y CB 1.061 39.361 38.460 -0.267 0.000 1.200 224 Y HN 0.689 nan 8.280 nan 0.000 0.472 225 Q N 3.224 122.511 119.800 -0.855 0.000 2.421 225 Q HA 0.419 4.760 4.340 0.001 0.000 0.280 225 Q C -0.581 174.905 176.000 -0.857 0.000 1.085 225 Q CA -1.195 54.244 55.803 -0.606 0.000 0.807 225 Q CB 2.340 30.938 28.738 -0.234 0.000 1.405 225 Q HN 0.767 nan 8.270 nan 0.000 0.419 226 S N 0.958 116.422 115.700 -0.394 0.000 2.589 226 S HA -0.075 4.395 4.470 0.001 0.000 0.256 226 S C 0.399 174.895 174.600 -0.174 0.000 1.383 226 S CA -0.226 57.859 58.200 -0.191 0.000 0.983 226 S CB 0.093 63.270 63.200 -0.037 0.000 0.908 226 S HN 0.659 nan 8.310 nan 0.000 0.572 227 N N 0.691 119.332 118.700 -0.099 0.000 3.303 227 N HA 0.232 4.973 4.740 0.001 0.000 0.304 227 N C -1.447 174.019 175.510 -0.074 0.000 1.302 227 N CA -0.203 52.794 53.050 -0.089 0.000 1.213 227 N CB -0.094 38.356 38.487 -0.063 0.000 1.481 227 N HN 0.166 nan 8.380 nan 0.000 0.546 228 V N 2.022 121.886 119.914 -0.083 0.000 2.482 228 V HA 0.149 4.269 4.120 0.001 0.000 0.295 228 V C 0.080 176.118 176.094 -0.094 0.000 1.026 228 V CA -0.905 61.343 62.300 -0.086 0.000 0.856 228 V CB 1.486 33.257 31.823 -0.086 0.000 1.001 228 V HN 0.420 nan 8.190 nan 0.000 0.424 229 Q N 3.821 123.569 119.800 -0.086 0.000 2.300 229 Q HA 0.066 4.407 4.340 0.001 0.000 0.280 229 Q C 0.473 176.416 176.000 -0.096 0.000 1.033 229 Q CA 1.125 56.882 55.803 -0.077 0.000 0.903 229 Q CB 0.812 29.513 28.738 -0.062 0.000 1.195 229 Q HN 1.078 nan 8.270 nan 0.000 0.386 230 N N 2.497 121.144 118.700 -0.088 0.000 2.011 230 N HA 0.090 4.831 4.740 0.001 0.000 0.254 230 N C -0.439 175.038 175.510 -0.054 0.000 1.205 230 N CA -0.252 52.739 53.050 -0.098 0.000 0.783 230 N CB -0.047 38.345 38.487 -0.159 0.000 1.472 230 N HN 0.318 nan 8.380 nan 0.000 0.524 231 L N 1.473 122.667 121.223 -0.049 0.000 2.395 231 L HA 0.403 4.743 4.340 0.001 0.000 0.269 231 L C -0.271 176.579 176.870 -0.033 0.000 1.133 231 L CA -0.251 54.574 54.840 -0.025 0.000 0.812 231 L CB 1.265 43.270 42.059 -0.090 0.000 1.125 231 L HN 0.292 nan 8.230 nan 0.000 0.452 232 Q N 1.733 121.559 119.800 0.044 0.000 2.372 232 Q HA 0.569 4.910 4.340 0.001 0.000 0.273 232 Q C -1.375 174.738 176.000 0.188 0.000 1.078 232 Q CA -0.665 55.196 55.803 0.098 0.000 0.806 232 Q CB 3.488 32.330 28.738 0.173 0.000 1.332 232 Q HN 0.409 nan 8.270 nan 0.000 0.435 233 V N 1.349 121.331 119.914 0.113 0.000 2.555 233 V HA 0.312 4.433 4.120 0.001 0.000 0.302 233 V C -0.845 175.226 176.094 -0.038 0.000 1.038 233 V CA -0.480 61.888 62.300 0.112 0.000 0.887 233 V CB 1.849 33.694 31.823 0.035 0.000 0.991 233 V HN 0.828 nan 8.190 nan 0.000 0.434 234 E N 3.910 123.951 120.200 -0.264 0.000 2.259 234 E HA 0.468 4.819 4.350 0.001 0.000 0.281 234 E C -0.142 176.299 176.600 -0.266 0.000 1.037 234 E CA -0.073 55.938 56.400 -0.648 0.000 0.854 234 E CB 0.913 30.109 29.700 -0.839 0.000 1.051 234 E HN 0.966 nan 8.360 nan 0.000 0.409 235 T N 0.306 114.725 114.554 -0.225 0.000 2.773 235 T HA 0.557 4.908 4.350 0.001 0.000 0.278 235 T C 0.999 175.629 174.700 -0.117 0.000 1.011 235 T CA -0.179 61.852 62.100 -0.116 0.000 1.014 235 T CB 1.243 70.075 68.868 -0.060 0.000 1.293 235 T HN 0.320 nan 8.240 nan 0.000 0.554 236 A N 0.116 122.892 122.820 -0.073 0.000 2.019 236 A HA 0.330 4.651 4.320 0.001 0.000 0.219 236 A C 2.234 179.786 177.584 -0.053 0.000 1.164 236 A CA 1.571 53.572 52.037 -0.060 0.000 0.644 236 A CB -1.336 nan 19.000 nan 0.000 0.805 236 A HN 1.322 nan 8.150 nan 0.000 0.449 237 A N -1.369 121.423 122.820 -0.047 0.000 2.337 237 A HA 0.501 4.821 4.320 0.001 0.000 0.227 237 A C 1.258 178.823 177.584 -0.031 0.000 1.259 237 A CA 1.060 53.079 52.037 -0.031 0.000 0.870 237 A CB -1.119 nan 19.000 nan 0.000 0.927 237 A HN 2.048 nan 8.150 nan 0.000 0.497 238 G N -1.535 107.225 108.800 -0.067 0.000 2.610 238 G HA2 -0.112 3.849 3.960 0.001 0.000 0.304 238 G HA3 -0.112 3.849 3.960 0.001 0.000 0.304 238 G C -0.585 174.257 174.900 -0.096 0.000 1.309 238 G CA -0.660 44.404 45.100 -0.061 0.000 0.906 238 G HN 0.309 nan 8.290 nan 0.000 0.521 239 Y N 1.759 122.054 120.300 -0.009 0.000 2.442 239 Y HA 0.476 5.026 4.550 0.001 0.000 0.330 239 Y C 1.366 177.264 175.900 -0.003 0.000 1.129 239 Y CA 0.644 58.744 58.100 0.000 0.000 1.365 239 Y CB 0.897 39.362 38.460 0.008 0.000 1.233 239 Y HN 0.515 nan 8.280 nan 0.000 0.529 240 Q N 2.217 122.087 119.800 0.117 0.000 2.377 240 Q HA 0.274 4.614 4.340 0.001 0.000 0.271 240 Q C -1.371 174.654 176.000 0.043 0.000 1.077 240 Q CA -1.271 54.568 55.803 0.058 0.000 0.820 240 Q CB 1.992 30.741 28.738 0.017 0.000 1.347 240 Q HN 0.547 nan 8.270 nan 0.000 0.444 241 D N 1.844 122.256 120.400 0.020 0.000 2.351 241 D HA 0.226 4.866 4.640 0.001 0.000 0.251 241 D C -0.411 175.866 176.300 -0.038 0.000 1.137 241 D CA 0.198 54.194 54.000 -0.007 0.000 0.879 241 D CB 0.848 41.645 40.800 -0.006 0.000 1.181 241 D HN 0.338 nan 8.370 nan 0.000 0.448 242 I N 2.042 122.562 120.570 -0.082 0.000 2.325 242 I HA 0.149 4.319 4.170 0.001 0.000 0.291 242 I C 1.182 177.284 176.117 -0.024 0.000 1.019 242 I CA -0.509 60.729 61.300 -0.104 0.000 1.302 242 I CB 0.796 38.628 38.000 -0.279 0.000 1.401 242 I HN 0.341 nan 8.210 nan 0.000 0.485 243 E N 5.182 125.403 120.200 0.036 0.000 2.398 243 E HA 0.561 4.912 4.350 0.001 0.000 0.263 243 E C 0.150 176.797 176.600 0.077 0.000 1.046 243 E CA -0.237 56.184 56.400 0.036 0.000 0.908 243 E CB 0.780 30.496 29.700 0.026 0.000 0.963 243 E HN 0.784 nan 8.360 nan 0.000 0.431 244 A N 1.537 124.357 122.820 -0.000 0.000 2.351 244 A HA 0.513 4.834 4.320 0.001 0.000 0.257 244 A C -0.099 177.388 177.584 -0.162 0.000 1.087 244 A CA 0.212 52.233 52.037 -0.026 0.000 0.798 244 A CB 0.572 19.530 19.000 -0.069 0.000 1.033 244 A HN 0.673 nan 8.150 nan 0.000 0.488 245 D N 0.818 121.047 120.400 -0.284 0.000 2.319 245 D HA 0.149 4.789 4.640 0.001 0.000 0.237 245 D C -0.593 175.543 176.300 -0.274 0.000 1.353 245 D CA -0.359 53.367 54.000 -0.457 0.000 0.992 245 D CB 0.830 40.993 40.800 -1.062 0.000 1.368 245 D HN 0.499 nan 8.370 nan 0.000 0.564 246 D N 1.424 121.724 120.400 -0.167 0.000 2.324 246 D HA -0.070 4.571 4.640 0.001 0.000 0.235 246 D C 1.174 177.531 176.300 0.096 0.000 1.095 246 D CA 0.307 54.247 54.000 -0.100 0.000 0.871 246 D CB -0.089 40.672 40.800 -0.065 0.000 0.906 246 D HN 0.303 nan 8.370 nan 0.000 0.522 247 T N -4.601 109.974 114.554 0.036 0.000 3.001 247 T HA 0.366 4.717 4.350 0.001 0.000 0.251 247 T C 1.002 175.850 174.700 0.247 0.000 1.040 247 T CA 0.044 62.218 62.100 0.123 0.000 0.985 247 T CB 0.486 69.386 68.868 0.054 0.000 1.011 247 T HN 0.124 nan 8.240 nan 0.000 0.509 248 G N -0.443 108.452 108.800 0.158 0.000 2.644 248 G HA2 0.610 4.570 3.960 0.001 0.000 0.307 248 G HA3 0.610 4.570 3.960 0.001 0.000 0.307 248 G C -1.837 173.194 174.900 0.218 0.000 1.250 248 G CA -1.050 44.243 45.100 0.321 0.000 0.996 248 G HN 0.274 nan 8.290 nan 0.000 0.489 249 Y N -0.532 119.950 120.300 0.303 0.000 2.331 249 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 249 Y C 0.169 176.110 175.900 0.067 0.000 0.992 249 Y CA -0.554 57.636 58.100 0.151 0.000 1.121 249 Y CB 2.078 40.532 38.460 -0.011 0.000 1.184 249 Y HN 0.385 nan 8.280 nan 0.000 0.469 250 L N 5.669 126.905 121.223 0.021 0.000 2.319 250 L HA 0.381 4.722 4.340 0.001 0.000 0.280 250 L C -1.047 175.666 176.870 -0.262 0.000 1.099 250 L CA 0.004 54.611 54.840 -0.388 0.000 0.828 250 L CB -0.099 41.710 42.059 -0.417 0.000 1.150 250 L HN 0.369 nan 8.230 nan 0.000 0.442 251 I N 5.780 126.049 120.570 -0.501 0.000 2.474 251 I HA 0.501 4.671 4.170 0.001 0.000 0.294 251 I C -0.376 175.408 176.117 -0.554 0.000 1.005 251 I CA -0.519 60.434 61.300 -0.579 0.000 1.113 251 I CB 1.425 38.779 38.000 -1.077 0.000 1.289 251 I HN 0.790 nan 8.210 nan 0.000 0.436 252 N N 4.002 122.436 118.700 -0.444 0.000 2.708 252 N HA 0.362 5.103 4.740 0.001 0.000 0.257 252 N C -1.426 173.887 175.510 -0.328 0.000 1.373 252 N CA -0.420 52.294 53.050 -0.558 0.000 0.843 252 N CB 1.774 39.570 38.487 -1.152 0.000 1.503 252 N HN 0.419 nan 8.380 nan 0.000 0.504 253 C N 0.093 119.225 119.300 -0.280 0.000 2.466 253 C HA 0.764 5.225 4.460 0.001 0.000 0.379 253 C C 1.410 176.338 174.990 -0.103 0.000 1.251 253 C CA 0.029 58.924 59.018 -0.205 0.000 2.263 253 C CB 0.394 28.054 27.740 -0.134 0.000 2.511 253 C HN 0.769 nan 8.230 nan 0.000 0.573 254 G N 0.679 109.459 108.800 -0.034 0.000 2.552 254 G HA2 0.437 4.398 3.960 0.001 0.000 0.318 254 G HA3 0.437 4.398 3.960 0.001 0.000 0.318 254 G C 0.836 175.801 174.900 0.108 0.000 1.240 254 G CA 0.272 45.427 45.100 0.091 0.000 1.002 254 G HN 0.854 nan 8.290 nan 0.000 0.493 255 S N -1.553 114.269 115.700 0.203 0.000 2.474 255 S HA -0.150 4.321 4.470 0.001 0.000 0.235 255 S C 1.819 176.464 174.600 0.075 0.000 0.997 255 S CA 0.929 59.239 58.200 0.184 0.000 0.949 255 S CB -0.412 62.942 63.200 0.258 0.000 0.766 255 S HN 0.563 nan 8.310 nan 0.000 0.517 256 Y N 1.463 121.613 120.300 -0.250 0.000 2.263 256 Y HA 0.070 4.620 4.550 0.001 0.000 0.292 256 Y C 2.358 178.160 175.900 -0.163 0.000 1.130 256 Y CA 1.459 59.247 58.100 -0.521 0.000 1.179 256 Y CB -0.330 37.652 38.460 -0.797 0.000 0.998 256 Y HN 0.325 nan 8.280 nan 0.000 0.532 257 M N 0.069 119.652 119.600 -0.028 0.000 2.175 257 M HA -0.075 4.405 4.480 0.001 0.000 0.264 257 M C 2.196 178.462 176.300 -0.057 0.000 1.063 257 M CA 1.983 57.246 55.300 -0.063 0.000 1.119 257 M CB -0.661 31.876 32.600 -0.105 0.000 1.377 257 M HN 0.230 nan 8.290 nan 0.000 0.415 258 A N -1.160 121.647 122.820 -0.023 0.000 1.898 258 A HA -0.219 4.101 4.320 0.001 0.000 0.216 258 A C 2.312 179.864 177.584 -0.053 0.000 1.181 258 A CA 1.899 53.931 52.037 -0.008 0.000 0.620 258 A CB -1.336 17.686 19.000 0.037 0.000 0.819 258 A HN 0.756 nan 8.150 nan 0.000 0.442 259 H N 0.018 118.978 119.070 -0.184 0.000 2.293 259 H HA -0.074 4.482 4.556 0.001 0.000 0.300 259 H C 1.922 177.080 175.328 -0.284 0.000 1.082 259 H CA 1.921 57.828 56.048 -0.236 0.000 1.308 259 H CB -0.148 29.419 29.762 -0.326 0.000 1.375 259 H HN 0.413 nan 8.280 nan 0.000 0.495 260 L N 0.514 121.514 121.223 -0.372 0.000 2.131 260 L HA -0.126 4.215 4.340 0.001 0.000 0.210 260 L C 2.379 178.914 176.870 -0.559 0.000 1.092 260 L CA 1.712 56.331 54.840 -0.368 0.000 0.759 260 L CB -0.326 41.674 42.059 -0.099 0.000 0.903 260 L HN 0.430 nan 8.230 nan 0.000 0.435 261 T N -4.837 109.422 114.554 -0.492 0.000 3.105 261 T HA 0.092 4.443 4.350 0.001 0.000 0.253 261 T C 0.848 175.323 174.700 -0.375 0.000 1.047 261 T CA -0.046 61.679 62.100 -0.625 0.000 0.944 261 T CB -0.210 68.436 68.868 -0.371 0.000 1.016 261 T HN 0.277 nan 8.240 nan 0.000 0.544 262 N N 2.221 120.733 118.700 -0.315 0.000 2.727 262 N HA -0.253 4.487 4.740 0.001 0.000 0.249 262 N C 0.198 175.657 175.510 -0.084 0.000 1.048 262 N CA 0.997 53.932 53.050 -0.191 0.000 0.714 262 N CB -2.036 36.344 38.487 -0.178 0.000 0.959 262 N HN 0.601 nan 8.380 nan 0.000 0.544 263 N N -2.614 116.053 118.700 -0.055 0.000 2.828 263 N HA -0.289 4.452 4.740 0.001 0.000 0.248 263 N C 0.552 176.097 175.510 0.059 0.000 1.044 263 N CA 1.278 54.333 53.050 0.009 0.000 0.851 263 N CB -1.637 36.857 38.487 0.012 0.000 1.136 263 N HN 0.617 nan 8.380 nan 0.000 0.572 264 Y N 0.296 120.546 120.300 -0.083 0.000 2.114 264 Y HA -0.053 4.497 4.550 0.001 0.000 0.284 264 Y C 0.184 176.179 175.900 0.159 0.000 1.143 264 Y CA 1.771 59.844 58.100 -0.046 0.000 1.135 264 Y CB -0.034 38.310 38.460 -0.194 0.000 0.980 264 Y HN 0.171 nan 8.280 nan 0.000 0.499 265 Y N 2.842 123.093 120.300 -0.081 0.000 2.504 265 Y HA 0.330 4.881 4.550 0.001 0.000 0.339 265 Y C 0.117 175.975 175.900 -0.069 0.000 0.974 265 Y CA -1.797 56.232 58.100 -0.118 0.000 1.232 265 Y CB -0.065 38.386 38.460 -0.014 0.000 1.108 265 Y HN -0.005 nan 8.280 nan 0.000 0.509 266 K N 1.625 122.068 120.400 0.070 0.000 2.258 266 K HA 0.515 4.836 4.320 0.001 0.000 0.264 266 K C 0.102 176.712 176.600 0.018 0.000 1.007 266 K CA -0.432 55.877 56.287 0.036 0.000 0.941 266 K CB 0.783 33.293 32.500 0.016 0.000 0.966 266 K HN 0.645 nan 8.250 nan 0.000 0.480 267 A N 4.310 127.151 122.820 0.036 0.000 2.343 267 A HA 0.249 4.570 4.320 0.001 0.000 0.305 267 A C -2.124 175.494 177.584 0.057 0.000 1.308 267 A CA -1.518 50.541 52.037 0.037 0.000 0.949 267 A CB -0.337 18.718 19.000 0.092 0.000 1.148 267 A HN 0.396 nan 8.150 nan 0.000 0.545 268 P HA 0.169 nan 4.420 nan 0.000 0.271 268 P C -0.369 177.097 177.300 0.277 0.000 1.216 268 P CA 0.165 63.326 63.100 0.102 0.000 0.776 268 P CB 0.677 32.405 31.700 0.046 0.000 0.881 269 I N 4.972 125.675 120.570 0.222 0.000 2.496 269 I HA 0.159 4.330 4.170 0.001 0.000 0.285 269 I C 1.176 177.491 176.117 0.330 0.000 1.080 269 I CA 0.091 61.531 61.300 0.233 0.000 1.404 269 I CB 0.086 38.174 38.000 0.147 0.000 1.403 269 I HN 0.532 nan 8.210 nan 0.000 0.539 270 H N 6.281 125.444 119.070 0.154 0.000 2.990 270 H HA 0.773 5.330 4.556 0.001 0.000 0.343 270 H C -1.304 174.153 175.328 0.214 0.000 1.270 270 H CA -1.289 54.886 56.048 0.211 0.000 1.118 270 H CB 1.692 31.585 29.762 0.218 0.000 1.861 270 H HN 0.666 nan 8.280 nan 0.000 0.544 271 R N -0.023 120.665 120.500 0.313 0.000 2.752 271 R HA 0.633 4.973 4.340 0.001 0.000 0.271 271 R C -1.976 174.482 176.300 0.264 0.000 1.026 271 R CA -1.059 55.215 56.100 0.290 0.000 0.901 271 R CB 1.627 32.031 30.300 0.173 0.000 1.243 271 R HN 0.266 nan 8.270 nan 0.000 0.463 272 V N 2.055 122.129 119.914 0.265 0.000 2.350 272 V HA 0.325 4.446 4.120 0.001 0.000 0.285 272 V C -0.017 176.140 176.094 0.104 0.000 1.014 272 V CA -0.899 61.503 62.300 0.171 0.000 0.831 272 V CB 1.346 33.289 31.823 0.201 0.000 1.000 272 V HN 0.605 nan 8.190 nan 0.000 0.433 273 K N 3.015 123.437 120.400 0.038 0.000 2.355 273 K HA 0.084 4.404 4.320 0.001 0.000 0.270 273 K C -0.314 176.310 176.600 0.039 0.000 1.003 273 K CA -0.326 55.983 56.287 0.036 0.000 0.957 273 K CB 1.024 33.518 32.500 -0.010 0.000 0.939 273 K HN 0.701 nan 8.250 nan 0.000 0.482 274 W N 3.748 124.998 121.300 -0.083 0.000 2.303 274 W HA 0.250 4.911 4.660 0.002 0.000 0.318 274 W C -1.162 175.265 176.519 -0.154 0.000 1.362 274 W CA -0.248 57.019 57.345 -0.131 0.000 1.234 274 W CB 0.463 29.828 29.460 -0.159 0.000 1.248 274 W HN 0.107 nan 8.180 nan 0.000 0.546 275 V N 7.170 126.542 119.914 -0.904 0.000 2.623 275 V HA 0.113 4.234 4.120 0.001 0.000 0.304 275 V C -0.287 175.229 176.094 -0.963 0.000 1.054 275 V CA -1.188 60.552 62.300 -0.934 0.000 0.882 275 V CB 1.690 33.249 31.823 -0.440 0.000 1.002 275 V HN 0.511 nan 8.190 nan 0.000 0.424 276 N N 3.540 121.653 118.700 -0.979 0.000 2.968 276 N HA 0.566 5.306 4.740 0.001 0.000 0.271 276 N C -0.420 175.121 175.510 0.052 0.000 1.174 276 N CA 0.248 53.085 53.050 -0.355 0.000 1.096 276 N CB 0.529 38.905 38.487 -0.186 0.000 1.403 276 N HN 0.972 nan 8.380 nan 0.000 0.522 277 A N 1.507 124.377 122.820 0.084 0.000 2.547 277 A HA 0.407 4.728 4.320 0.001 0.000 0.297 277 A C -0.798 176.884 177.584 0.164 0.000 1.056 277 A CA -0.791 51.319 52.037 0.122 0.000 0.688 277 A CB 1.017 20.006 19.000 -0.017 0.000 1.282 277 A HN 0.402 nan 8.150 nan 0.000 0.400 278 E N 1.490 121.790 120.200 0.167 0.000 2.265 278 E HA 0.460 4.810 4.350 0.001 0.000 0.272 278 E C 0.243 176.910 176.600 0.110 0.000 1.067 278 E CA 0.335 56.827 56.400 0.153 0.000 0.900 278 E CB 0.106 29.881 29.700 0.125 0.000 1.017 278 E HN 0.632 nan 8.360 nan 0.000 0.431 279 R N 2.340 122.925 120.500 0.141 0.000 2.747 279 R HA 0.470 4.810 4.340 0.001 0.000 0.272 279 R C -0.997 175.417 176.300 0.189 0.000 1.032 279 R CA -1.046 55.130 56.100 0.127 0.000 0.896 279 R CB 1.029 31.367 30.300 0.064 0.000 1.253 279 R HN 0.392 nan 8.270 nan 0.000 0.461 280 Q N 0.444 120.353 119.800 0.182 0.000 2.365 280 Q HA 0.464 4.804 4.340 0.001 0.000 0.269 280 Q C -1.391 174.733 176.000 0.207 0.000 1.061 280 Q CA -0.995 54.955 55.803 0.246 0.000 0.816 280 Q CB 2.653 31.569 28.738 0.297 0.000 1.325 280 Q HN 0.564 nan 8.270 nan 0.000 0.446 281 S N 2.818 118.672 115.700 0.257 0.000 2.756 281 S HA 0.520 4.991 4.470 0.001 0.000 0.303 281 S C -1.193 173.531 174.600 0.206 0.000 1.135 281 S CA -0.548 57.774 58.200 0.203 0.000 1.066 281 S CB 0.283 63.643 63.200 0.266 0.000 1.008 281 S HN 0.548 nan 8.310 nan 0.000 0.482 282 L N 6.771 128.120 121.223 0.210 0.000 2.502 282 L HA 0.450 4.791 4.340 0.001 0.000 0.247 282 L C -2.372 174.598 176.870 0.167 0.000 1.180 282 L CA -1.706 53.266 54.840 0.220 0.000 0.956 282 L CB 1.183 43.409 42.059 0.279 0.000 1.282 282 L HN 0.416 nan 8.230 nan 0.000 0.470 283 P HA 0.159 nan 4.420 nan 0.000 0.277 283 P C -1.099 176.071 177.300 -0.215 0.000 1.240 283 P CA -0.268 62.707 63.100 -0.208 0.000 0.798 283 P CB 1.435 32.763 31.700 -0.620 0.000 0.979 284 F N 2.852 122.551 119.950 -0.419 0.000 2.427 284 F HA 0.474 5.002 4.527 0.003 0.000 0.348 284 F C -1.194 174.314 175.800 -0.487 0.000 1.125 284 F CA -1.293 56.477 58.000 -0.383 0.000 0.989 284 F CB 0.539 39.370 39.000 -0.281 0.000 1.165 284 F HN 0.044 nan 8.300 nan 0.000 0.442 285 F N 6.008 125.684 119.950 -0.457 0.000 2.404 285 F HA 0.375 4.903 4.527 0.002 0.000 0.358 285 F C -0.023 175.371 175.800 -0.675 0.000 1.120 285 F CA -0.891 56.870 58.000 -0.399 0.000 1.144 285 F CB 1.023 39.898 39.000 -0.208 0.000 1.133 285 F HN 0.067 nan 8.300 nan 0.000 0.495 286 V N 5.285 124.952 119.914 -0.413 0.000 2.370 286 V HA 0.162 4.283 4.120 0.001 0.000 0.257 286 V C -0.101 175.784 176.094 -0.347 0.000 1.064 286 V CA -0.339 61.644 62.300 -0.528 0.000 0.975 286 V CB -0.429 31.038 31.823 -0.592 0.000 1.067 286 V HN 0.609 nan 8.190 nan 0.000 0.485 287 N N 4.475 123.017 118.700 -0.264 0.000 2.370 287 N HA 0.621 5.361 4.740 0.001 0.000 0.303 287 N C -0.179 175.063 175.510 -0.446 0.000 1.103 287 N CA -0.605 52.216 53.050 -0.382 0.000 0.848 287 N CB 2.448 40.916 38.487 -0.032 0.000 1.235 287 N HN 0.353 nan 8.380 nan 0.000 0.496 288 L N -0.117 120.446 121.223 -1.100 0.000 2.855 288 L HA 0.523 4.863 4.340 0.001 0.000 0.204 288 L C 1.592 178.390 176.870 -0.120 0.000 1.206 288 L CA -0.850 53.723 54.840 -0.445 0.000 0.942 288 L CB -0.056 41.683 42.059 -0.532 0.000 1.832 288 L HN 0.448 nan 8.230 nan 0.000 0.522 289 G N -2.028 106.826 108.800 0.090 0.000 2.562 289 G HA2 0.090 4.050 3.960 0.001 0.000 0.275 289 G HA3 0.090 4.050 3.960 0.001 0.000 0.275 289 G C 0.022 175.097 174.900 0.292 0.000 1.196 289 G CA -0.170 45.078 45.100 0.246 0.000 0.908 289 G HN 0.570 nan 8.290 nan 0.000 0.524 290 Y N -0.351 120.106 120.300 0.262 0.000 2.165 290 Y HA -0.134 4.416 4.550 0.001 0.000 0.286 290 Y C 1.947 177.971 175.900 0.207 0.000 1.155 290 Y CA 2.287 60.541 58.100 0.256 0.000 1.164 290 Y CB 0.452 39.120 38.460 0.346 0.000 0.978 290 Y HN 0.406 nan 8.280 nan 0.000 0.513 291 D N -0.671 119.912 120.400 0.305 0.000 2.349 291 D HA 0.072 4.712 4.640 0.001 0.000 0.214 291 D C 0.129 176.523 176.300 0.156 0.000 1.063 291 D CA 0.234 54.351 54.000 0.196 0.000 0.847 291 D CB 0.067 41.003 40.800 0.226 0.000 0.933 291 D HN 0.062 nan 8.370 nan 0.000 0.513 292 S N 0.342 116.142 115.700 0.167 0.000 2.537 292 S HA 0.222 4.693 4.470 0.001 0.000 0.286 292 S C 0.216 174.859 174.600 0.070 0.000 1.299 292 S CA -0.207 58.075 58.200 0.135 0.000 1.067 292 S CB 1.458 64.717 63.200 0.097 0.000 0.864 292 S HN -0.088 nan 8.310 nan 0.000 0.494 293 V N 5.213 125.138 119.914 0.018 0.000 2.577 293 V HA 0.457 4.578 4.120 0.001 0.000 0.303 293 V C -0.358 175.699 176.094 -0.061 0.000 1.042 293 V CA -0.560 61.774 62.300 0.056 0.000 0.872 293 V CB 1.588 33.461 31.823 0.083 0.000 0.998 293 V HN 0.763 nan 8.190 nan 0.000 0.423 294 I N 3.239 123.813 120.570 0.007 0.000 2.404 294 I HA 0.396 4.566 4.170 0.001 0.000 0.293 294 I C -0.463 175.697 176.117 0.071 0.000 0.992 294 I CA -0.640 60.633 61.300 -0.045 0.000 1.149 294 I CB 1.846 39.831 38.000 -0.025 0.000 1.315 294 I HN 0.523 nan 8.210 nan 0.000 0.446 295 D N 8.217 128.672 120.400 0.091 0.000 2.383 295 D HA 0.177 4.818 4.640 0.001 0.000 0.252 295 D C -2.219 174.191 176.300 0.185 0.000 1.166 295 D CA -0.967 53.101 54.000 0.113 0.000 0.879 295 D CB 0.712 41.572 40.800 0.100 0.000 1.164 295 D HN 0.147 nan 8.370 nan 0.000 0.462 296 P HA 0.130 nan 4.420 nan 0.000 0.269 296 P C -0.551 176.821 177.300 0.120 0.000 1.209 296 P CA -0.065 63.021 63.100 -0.024 0.000 0.776 296 P CB 0.366 31.904 31.700 -0.270 0.000 0.876 297 F N -0.912 118.985 119.950 -0.088 0.000 2.726 297 F HA 0.771 5.298 4.527 0.001 0.000 0.324 297 F C -1.174 174.553 175.800 -0.121 0.000 1.140 297 F CA -1.203 56.742 58.000 -0.092 0.000 0.964 297 F CB 1.191 40.141 39.000 -0.084 0.000 1.399 297 F HN 0.053 nan 8.300 nan 0.000 0.491 298 D N 0.718 121.099 120.400 -0.032 0.000 2.336 298 D HA 0.390 5.031 4.640 0.001 0.000 0.248 298 D C -2.435 173.789 176.300 -0.127 0.000 1.326 298 D CA -2.113 51.784 54.000 -0.172 0.000 0.973 298 D CB 1.969 42.697 40.800 -0.119 0.000 1.255 298 D HN 0.198 nan 8.370 nan 0.000 0.558 299 P HA 0.091 nan 4.420 nan 0.000 0.239 299 P C 0.836 177.883 177.300 -0.422 0.000 1.184 299 P CA 0.410 63.308 63.100 -0.336 0.000 0.760 299 P CB 0.276 31.614 31.700 -0.604 0.000 0.884 300 R N -0.821 119.476 120.500 -0.337 0.000 2.312 300 R HA 0.179 4.519 4.340 0.001 0.000 0.205 300 R C 1.075 177.308 176.300 -0.113 0.000 0.904 300 R CA 0.264 56.241 56.100 -0.205 0.000 1.052 300 R CB 0.199 30.434 30.300 -0.110 0.000 1.014 300 R HN 0.183 nan 8.270 nan 0.000 0.503 301 E N 1.401 121.540 120.200 -0.103 0.000 2.197 301 E HA 0.205 4.556 4.350 0.001 0.000 0.281 301 E C -2.279 174.286 176.600 -0.058 0.000 0.995 301 E CA -2.309 54.053 56.400 -0.064 0.000 0.808 301 E CB 0.712 30.382 29.700 -0.050 0.000 1.093 301 E HN -0.141 nan 8.360 nan 0.000 0.394 302 P HA -0.231 nan 4.420 nan 0.000 0.216 302 P C 0.940 178.215 177.300 -0.041 0.000 1.154 302 P CA 1.856 64.931 63.100 -0.042 0.000 0.865 302 P CB 0.270 31.951 31.700 -0.032 0.000 0.789 303 N N -1.669 117.011 118.700 -0.034 0.000 2.398 303 N HA 0.074 4.815 4.740 0.001 0.000 0.188 303 N C 1.224 176.718 175.510 -0.027 0.000 1.122 303 N CA 0.821 53.853 53.050 -0.029 0.000 0.866 303 N CB -1.109 37.365 38.487 -0.021 0.000 0.970 303 N HN 0.186 nan 8.380 nan 0.000 0.462 304 G N -1.045 107.739 108.800 -0.027 0.000 2.175 304 G HA2 -0.337 3.624 3.960 0.001 0.000 0.265 304 G HA3 -0.337 3.624 3.960 0.001 0.000 0.265 304 G C -0.138 174.782 174.900 0.034 0.000 0.979 304 G CA 0.688 45.788 45.100 -0.000 0.000 0.663 304 G HN 0.481 nan 8.290 nan 0.000 0.533 305 K N -0.205 120.199 120.400 0.007 0.000 2.144 305 K HA 0.750 5.071 4.320 0.001 0.000 0.270 305 K C 0.569 177.164 176.600 -0.010 0.000 1.005 305 K CA 0.130 56.424 56.287 0.010 0.000 0.932 305 K CB 1.759 34.259 32.500 -0.000 0.000 1.021 305 K HN 1.113 nan 8.250 nan 0.000 0.462 306 S N 0.215 115.905 115.700 -0.015 0.000 2.599 306 S HA 0.371 4.842 4.470 0.001 0.000 0.294 306 S C -0.686 173.887 174.600 -0.045 0.000 1.094 306 S CA -0.761 57.407 58.200 -0.053 0.000 0.931 306 S CB 1.495 64.631 63.200 -0.107 0.000 1.093 306 S HN 0.573 nan 8.310 nan 0.000 0.488 307 D N 2.011 122.382 120.400 -0.049 0.000 2.889 307 D HA 0.286 4.927 4.640 0.001 0.000 0.243 307 D C -0.119 176.162 176.300 -0.032 0.000 1.270 307 D CA 0.085 54.068 54.000 -0.030 0.000 0.838 307 D CB 0.038 40.826 40.800 -0.019 0.000 1.040 307 D HN 0.366 nan 8.370 nan 0.000 0.480 308 R N -0.096 120.367 120.500 -0.063 0.000 2.711 308 R HA 0.363 4.704 4.340 0.001 0.000 0.284 308 R C -0.127 176.168 176.300 -0.009 0.000 0.968 308 R CA -0.639 55.427 56.100 -0.056 0.000 0.924 308 R CB 2.055 32.202 30.300 -0.255 0.000 1.162 308 R HN -0.127 nan 8.270 nan 0.000 0.465 309 E N 2.010 122.262 120.200 0.086 0.000 2.301 309 E HA 0.217 4.567 4.350 0.001 0.000 0.275 309 E C -2.328 174.368 176.600 0.161 0.000 1.030 309 E CA -1.949 54.507 56.400 0.093 0.000 0.852 309 E CB 1.066 30.813 29.700 0.079 0.000 1.060 309 E HN 0.411 nan 8.360 nan 0.000 0.401 310 P HA 0.191 nan 4.420 nan 0.000 0.267 310 P C -0.930 176.448 177.300 0.131 0.000 1.200 310 P CA -0.276 62.901 63.100 0.128 0.000 0.772 310 P CB 0.334 32.085 31.700 0.086 0.000 0.855 311 L N 2.367 123.678 121.223 0.148 0.000 2.439 311 L HA 0.440 4.780 4.340 0.001 0.000 0.270 311 L C -0.193 176.787 176.870 0.184 0.000 0.972 311 L CA -0.480 54.425 54.840 0.109 0.000 0.836 311 L CB 1.549 43.607 42.059 -0.002 0.000 1.255 311 L HN 0.419 nan 8.230 nan 0.000 0.404 312 S N 3.222 118.979 115.700 0.095 0.000 2.576 312 S HA 0.115 4.586 4.470 0.001 0.000 0.276 312 S C 0.990 175.596 174.600 0.009 0.000 1.339 312 S CA -0.022 58.216 58.200 0.062 0.000 1.039 312 S CB 0.393 63.580 63.200 -0.022 0.000 0.902 312 S HN 0.669 nan 8.310 nan 0.000 0.516 313 Y N 3.057 123.274 120.300 -0.138 0.000 2.224 313 Y HA 0.061 4.612 4.550 0.001 0.000 0.289 313 Y C 2.360 178.151 175.900 -0.181 0.000 1.146 313 Y CA 2.030 59.960 58.100 -0.283 0.000 1.182 313 Y CB -0.886 37.349 38.460 -0.375 0.000 0.983 313 Y HN 0.899 nan 8.280 nan 0.000 0.524 314 G N -0.568 108.082 108.800 -0.249 0.000 2.422 314 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 314 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 314 G C 1.306 175.969 174.900 -0.396 0.000 1.146 314 G CA 1.192 45.952 45.100 -0.566 0.000 0.769 314 G HN 0.321 nan 8.290 nan 0.000 0.547 315 D N -0.592 119.611 120.400 -0.328 0.000 2.097 315 D HA -0.121 4.520 4.640 0.001 0.000 0.195 315 D C 1.947 178.167 176.300 -0.134 0.000 0.989 315 D CA 0.834 54.735 54.000 -0.164 0.000 0.827 315 D CB -0.463 40.278 40.800 -0.099 0.000 0.966 315 D HN 0.358 nan 8.370 nan 0.000 0.456 316 Y N 1.154 121.290 120.300 -0.273 0.000 2.114 316 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 316 Y C 2.129 177.837 175.900 -0.321 0.000 1.165 316 Y CA 1.376 59.294 58.100 -0.303 0.000 1.148 316 Y CB -0.539 37.672 38.460 -0.415 0.000 0.972 316 Y HN -0.017 nan 8.280 nan 0.000 0.504 317 L N 0.753 121.697 121.223 -0.466 0.000 2.027 317 L HA -0.180 4.161 4.340 0.001 0.000 0.206 317 L C 2.618 179.316 176.870 -0.287 0.000 1.074 317 L CA 2.303 56.891 54.840 -0.420 0.000 0.745 317 L CB -1.221 40.768 42.059 -0.116 0.000 0.898 317 L HN 0.472 nan 8.230 nan 0.000 0.433 318 Q N -0.766 118.936 119.800 -0.163 0.000 2.061 318 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 318 Q C 1.884 177.800 176.000 -0.140 0.000 0.984 318 Q CA 2.051 57.798 55.803 -0.093 0.000 0.846 318 Q CB -0.058 28.675 28.738 -0.009 0.000 0.902 318 Q HN 0.587 nan 8.270 nan 0.000 0.421 319 N N -0.471 118.121 118.700 -0.179 0.000 2.216 319 N HA -0.087 4.654 4.740 0.001 0.000 0.183 319 N C 1.648 177.021 175.510 -0.229 0.000 1.017 319 N CA 1.267 54.214 53.050 -0.172 0.000 0.861 319 N CB -0.510 37.887 38.487 -0.150 0.000 0.986 319 N HN 0.380 nan 8.380 nan 0.000 0.428 320 G N 1.390 109.965 108.800 -0.374 0.000 2.408 320 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 320 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 320 G C 1.674 176.414 174.900 -0.267 0.000 1.150 320 G CA 0.218 45.082 45.100 -0.394 0.000 0.776 320 G HN 0.200 nan 8.290 nan 0.000 0.542 321 L N 0.263 121.342 121.223 -0.241 0.000 2.093 321 L HA -0.066 4.275 4.340 0.001 0.000 0.208 321 L C 2.962 179.759 176.870 -0.121 0.000 1.085 321 L CA 0.401 55.139 54.840 -0.171 0.000 0.755 321 L CB -0.443 41.532 42.059 -0.140 0.000 0.904 321 L HN 0.088 nan 8.230 nan 0.000 0.435 322 V N -0.875 118.971 119.914 -0.114 0.000 2.358 322 V HA -0.251 3.870 4.120 0.001 0.000 0.246 322 V C 2.572 178.611 176.094 -0.092 0.000 1.047 322 V CA 1.954 64.201 62.300 -0.088 0.000 1.035 322 V CB -0.283 31.494 31.823 -0.078 0.000 0.658 322 V HN 0.371 nan 8.190 nan 0.000 0.452 323 S N -0.041 115.593 115.700 -0.110 0.000 2.382 323 S HA -0.130 4.340 4.470 0.001 0.000 0.228 323 S C 1.921 176.455 174.600 -0.111 0.000 1.027 323 S CA 1.425 59.562 58.200 -0.106 0.000 0.991 323 S CB -0.368 62.764 63.200 -0.114 0.000 0.823 323 S HN 0.446 nan 8.310 nan 0.000 0.469 324 L N 0.782 121.938 121.223 -0.113 0.000 2.042 324 L HA -0.132 4.209 4.340 0.001 0.000 0.210 324 L C 2.174 179.000 176.870 -0.073 0.000 1.076 324 L CA 1.260 56.041 54.840 -0.098 0.000 0.749 324 L CB -0.504 41.503 42.059 -0.086 0.000 0.893 324 L HN 0.322 nan 8.230 nan 0.000 0.432 325 I N -0.332 120.204 120.570 -0.057 0.000 2.252 325 I HA -0.268 3.903 4.170 0.001 0.000 0.245 325 I C 2.140 178.221 176.117 -0.060 0.000 1.102 325 I CA 0.965 62.244 61.300 -0.035 0.000 1.385 325 I CB -0.372 37.608 38.000 -0.032 0.000 1.064 325 I HN 0.322 nan 8.210 nan 0.000 0.414 326 N N 0.856 119.512 118.700 -0.074 0.000 2.166 326 N HA -0.198 4.543 4.740 0.001 0.000 0.186 326 N C 1.762 177.210 175.510 -0.104 0.000 1.019 326 N CA 1.169 54.172 53.050 -0.078 0.000 0.856 326 N CB -0.248 38.196 38.487 -0.072 0.000 0.993 326 N HN 0.365 nan 8.380 nan 0.000 0.426 327 K N 0.349 120.664 120.400 -0.142 0.000 2.021 327 K HA 0.047 4.368 4.320 0.001 0.000 0.205 327 K C 0.341 176.787 176.600 -0.257 0.000 1.047 327 K CA 1.002 57.163 56.287 -0.210 0.000 0.943 327 K CB 0.189 32.516 32.500 -0.287 0.000 0.725 327 K HN 0.031 nan 8.250 nan 0.000 0.439 328 N N -0.466 118.074 118.700 -0.266 0.000 2.171 328 N HA 0.161 4.902 4.740 0.001 0.000 0.212 328 N C -0.600 174.814 175.510 -0.160 0.000 1.184 328 N CA 0.714 53.543 53.050 -0.368 0.000 0.888 328 N CB 1.546 39.560 38.487 -0.788 0.000 1.038 328 N HN 0.404 nan 8.380 nan 0.000 0.517 329 G N 1.001 109.763 108.800 -0.063 0.000 2.690 329 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 329 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 329 G C -0.767 174.175 174.900 0.070 0.000 1.277 329 G CA -0.901 44.203 45.100 0.006 0.000 0.799 329 G HN 0.256 nan 8.290 nan 0.000 0.613 330 Q N 0.434 120.262 119.800 0.046 0.000 2.286 330 Q HA 0.542 4.883 4.340 0.001 0.000 0.267 330 Q C 1.271 177.365 176.000 0.157 0.000 1.028 330 Q CA 0.783 56.624 55.803 0.064 0.000 0.901 330 Q CB 0.399 29.115 28.738 -0.037 0.000 1.183 330 Q HN 1.307 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.687 114.554 0.221 0.000 3.816 331 T HA 0.000 4.351 4.350 0.001 0.000 0.228 331 T CA 0.000 62.244 62.100 0.239 0.000 1.349 331 T CB 0.000 68.924 68.868 0.094 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658