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 2vut_1_F DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 3 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 4 Q N 1.893 121.674 119.800 -0.031 0.000 2.394 4 Q HA 0.179 4.519 4.340 -0.000 0.000 0.248 4 Q C -0.670 175.266 176.000 -0.107 0.000 0.992 4 Q CA 0.315 56.073 55.803 -0.074 0.000 0.888 4 Q CB 0.631 29.321 28.738 -0.079 0.000 1.257 4 Q HN 0.028 nan 8.270 nan 0.000 0.462 5 K N 2.498 122.765 120.400 -0.223 0.000 2.250 5 K HA 0.216 4.536 4.320 -0.000 0.000 0.285 5 K C 0.052 176.532 176.600 -0.199 0.000 1.097 5 K CA -0.065 55.930 56.287 -0.487 0.000 0.913 5 K CB 0.204 32.273 32.500 -0.718 0.000 1.179 5 K HN 0.336 nan 8.250 nan 0.000 0.462 6 K N 0.970 121.429 120.400 0.097 0.000 2.138 6 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 6 K C 0.182 176.943 176.600 0.269 0.000 1.015 6 K CA -0.248 56.172 56.287 0.222 0.000 0.917 6 K CB 0.481 33.104 32.500 0.205 0.000 1.021 6 K HN 0.291 nan 8.250 nan 0.000 0.485 7 T N 2.045 116.751 114.554 0.254 0.000 2.832 7 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 7 T C 0.281 174.998 174.700 0.028 0.000 0.968 7 T CA -0.264 61.905 62.100 0.114 0.000 1.107 7 T CB 0.074 68.961 68.868 0.032 0.000 0.916 7 T HN 0.284 nan 8.240 nan 0.000 0.517 8 I N 2.332 122.905 120.570 0.004 0.000 2.441 8 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 8 I C 0.232 176.353 176.117 0.008 0.000 0.994 8 I CA -1.149 60.113 61.300 -0.064 0.000 1.144 8 I CB 1.611 39.507 38.000 -0.173 0.000 1.314 8 I HN 0.596 nan 8.210 nan 0.000 0.445 9 A N 5.987 128.826 122.820 0.032 0.000 2.304 9 A HA 0.788 5.108 4.320 -0.000 0.000 0.323 9 A C -0.859 176.735 177.584 0.016 0.000 1.195 9 A CA -0.549 51.483 52.037 -0.008 0.000 0.826 9 A CB 1.575 20.513 19.000 -0.103 0.000 1.184 9 A HN 0.558 nan 8.150 nan 0.000 0.496 10 V N 3.778 123.693 119.914 0.003 0.000 2.971 10 V HA 0.764 4.884 4.120 -0.000 0.000 0.309 10 V C -0.613 175.483 176.094 0.003 0.000 1.130 10 V CA -0.208 62.114 62.300 0.036 0.000 0.964 10 V CB 2.204 34.105 31.823 0.130 0.000 1.029 10 V HN 1.519 nan 8.190 nan 0.000 0.427 11 V N 2.562 122.471 119.914 -0.009 0.000 3.096 11 V HA 0.625 4.745 4.120 -0.000 0.000 0.319 11 V C 0.580 176.690 176.094 0.026 0.000 1.103 11 V CA -0.105 62.198 62.300 0.005 0.000 1.016 11 V CB 1.360 33.185 31.823 0.003 0.000 1.090 11 V HN 1.369 nan 8.190 nan 0.000 0.449 12 N N 0.073 118.799 118.700 0.042 0.000 2.714 12 N HA -0.250 4.490 4.740 -0.000 0.000 0.253 12 N C 1.164 176.710 175.510 0.059 0.000 1.024 12 N CA 0.467 53.547 53.050 0.050 0.000 0.726 12 N CB -0.562 37.945 38.487 0.034 0.000 0.908 12 N HN 1.330 nan 8.380 nan 0.000 0.542 13 A N 0.127 122.983 122.820 0.059 0.000 2.024 13 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 13 A C 2.145 179.757 177.584 0.046 0.000 1.164 13 A CA 2.079 54.148 52.037 0.054 0.000 0.643 13 A CB -0.608 18.415 19.000 0.038 0.000 0.806 13 A HN 0.805 nan 8.150 nan 0.000 0.451 14 T N -2.825 111.758 114.554 0.049 0.000 3.129 14 T HA 0.344 4.694 4.350 -0.000 0.000 0.251 14 T C 0.940 175.667 174.700 0.044 0.000 1.117 14 T CA 0.354 62.479 62.100 0.042 0.000 1.034 14 T CB -0.305 68.593 68.868 0.049 0.000 0.968 14 T HN 0.454 nan 8.240 nan 0.000 0.526 15 G N 0.705 109.537 108.800 0.054 0.000 2.483 15 G HA2 0.318 4.278 3.960 -0.000 0.000 0.248 15 G HA3 0.318 4.278 3.960 -0.000 0.000 0.248 15 G C 0.680 175.606 174.900 0.043 0.000 1.248 15 G CA -0.812 44.326 45.100 0.063 0.000 0.838 15 G HN 0.288 nan 8.290 nan 0.000 0.566 16 R N 0.338 120.848 120.500 0.016 0.000 2.091 16 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 16 R C 2.771 179.015 176.300 -0.094 0.000 1.136 16 R CA 2.062 58.112 56.100 -0.083 0.000 0.959 16 R CB -0.135 30.021 30.300 -0.240 0.000 0.856 16 R HN 0.718 nan 8.270 nan 0.000 0.437 17 Q N -0.332 119.460 119.800 -0.014 0.000 2.020 17 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 17 Q C 2.261 178.293 176.000 0.053 0.000 0.982 17 Q CA 1.626 57.452 55.803 0.038 0.000 0.838 17 Q CB -0.184 28.712 28.738 0.263 0.000 0.899 17 Q HN 0.372 nan 8.270 nan 0.000 0.423 18 A N 1.204 124.143 122.820 0.199 0.000 1.877 18 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 18 A C 2.327 179.940 177.584 0.047 0.000 1.186 18 A CA 1.684 53.839 52.037 0.198 0.000 0.620 18 A CB -0.903 18.215 19.000 0.196 0.000 0.822 18 A HN 0.407 nan 8.150 nan 0.000 0.443 19 A N -0.877 121.954 122.820 0.019 0.000 1.972 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 19 A C 2.462 180.015 177.584 -0.051 0.000 1.169 19 A CA 2.173 54.203 52.037 -0.012 0.000 0.635 19 A CB -0.874 18.120 19.000 -0.009 0.000 0.810 19 A HN 0.575 nan 8.150 nan 0.000 0.446 20 S N -0.861 114.788 115.700 -0.085 0.000 2.383 20 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 20 S C 1.905 176.411 174.600 -0.158 0.000 1.026 20 S CA 1.471 59.595 58.200 -0.127 0.000 0.981 20 S CB -0.404 62.701 63.200 -0.158 0.000 0.818 20 S HN 0.550 nan 8.310 nan 0.000 0.472 21 L N 1.492 122.609 121.223 -0.176 0.000 2.044 21 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 21 L C 2.015 178.821 176.870 -0.106 0.000 1.075 21 L CA 1.583 56.308 54.840 -0.192 0.000 0.747 21 L CB -0.681 41.219 42.059 -0.265 0.000 0.903 21 L HN 0.372 nan 8.230 nan 0.000 0.435 22 I N -0.324 120.211 120.570 -0.058 0.000 2.151 22 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 22 I C 2.691 178.787 176.117 -0.035 0.000 1.080 22 I CA 1.567 62.850 61.300 -0.028 0.000 1.339 22 I CB -0.406 37.589 38.000 -0.008 0.000 1.039 22 I HN 0.297 nan 8.210 nan 0.000 0.409 23 R N 0.198 120.669 120.500 -0.048 0.000 2.080 23 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 23 R C 2.281 178.549 176.300 -0.052 0.000 1.137 23 R CA 1.506 57.578 56.100 -0.047 0.000 0.943 23 R CB -0.808 29.459 30.300 -0.055 0.000 0.846 23 R HN 0.225 nan 8.270 nan 0.000 0.431 24 V N 1.134 120.998 119.914 -0.085 0.000 2.515 24 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 24 V C 2.414 178.482 176.094 -0.043 0.000 1.058 24 V CA 1.887 64.130 62.300 -0.094 0.000 1.064 24 V CB -0.550 31.170 31.823 -0.172 0.000 0.675 24 V HN 0.430 nan 8.190 nan 0.000 0.461 25 A N -0.126 122.671 122.820 -0.038 0.000 1.872 25 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 25 A C 2.408 180.060 177.584 0.114 0.000 1.187 25 A CA 1.626 53.675 52.037 0.020 0.000 0.614 25 A CB -0.710 18.233 19.000 -0.095 0.000 0.826 25 A HN 0.526 nan 8.150 nan 0.000 0.442 26 A N -0.066 122.789 122.820 0.059 0.000 1.972 26 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 26 A C 2.431 180.047 177.584 0.054 0.000 1.169 26 A CA 1.938 54.017 52.037 0.069 0.000 0.635 26 A CB -0.860 18.157 19.000 0.029 0.000 0.810 26 A HN 0.992 nan 8.150 nan 0.000 0.446 27 A N -0.117 122.720 122.820 0.028 0.000 1.930 27 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 27 A C 2.247 179.843 177.584 0.020 0.000 1.175 27 A CA 1.937 53.982 52.037 0.013 0.000 0.627 27 A CB -1.031 17.963 19.000 -0.010 0.000 0.815 27 A HN 1.210 nan 8.150 nan 0.000 0.443 28 V N -3.819 116.121 119.914 0.043 0.000 3.306 28 V HA 0.475 4.595 4.120 -0.000 0.000 0.264 28 V C 1.322 177.406 176.094 -0.017 0.000 1.149 28 V CA 1.552 63.870 62.300 0.030 0.000 1.143 28 V CB -0.232 31.633 31.823 0.070 0.000 0.767 28 V HN 1.405 nan 8.190 nan 0.000 0.476 29 G N -1.063 107.737 108.800 -0.000 0.000 2.273 29 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.162 29 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.162 29 G C -0.056 174.781 174.900 -0.105 0.000 1.006 29 G CA 0.019 45.082 45.100 -0.061 0.000 0.704 29 G HN 0.667 nan 8.290 nan 0.000 0.487 30 H N 0.609 119.687 119.070 0.014 0.000 2.562 30 H HA 0.339 4.895 4.556 -0.000 0.000 0.352 30 H C 0.006 175.409 175.328 0.125 0.000 1.125 30 H CA 0.127 56.180 56.048 0.007 0.000 1.379 30 H CB 0.593 30.341 29.762 -0.022 0.000 1.464 30 H HN 0.392 nan 8.280 nan 0.000 0.563 31 H N 0.700 119.835 119.070 0.108 0.000 2.487 31 H HA 0.296 4.852 4.556 -0.000 0.000 0.333 31 H C -0.365 174.993 175.328 0.050 0.000 1.114 31 H CA -0.786 55.296 56.048 0.057 0.000 1.310 31 H CB 1.328 31.116 29.762 0.044 0.000 1.462 31 H HN 0.145 nan 8.280 nan 0.000 0.516 32 V N 4.085 124.074 119.914 0.125 0.000 2.604 32 V HA 0.337 4.457 4.120 -0.000 0.000 0.305 32 V C -0.193 175.926 176.094 0.043 0.000 1.043 32 V CA -0.795 61.545 62.300 0.066 0.000 0.888 32 V CB 1.820 33.664 31.823 0.035 0.000 0.995 32 V HN 0.764 nan 8.190 nan 0.000 0.429 33 R N 2.973 123.514 120.500 0.068 0.000 2.360 33 R HA 0.814 5.154 4.340 -0.000 0.000 0.318 33 R C -0.643 175.722 176.300 0.108 0.000 0.950 33 R CA -0.313 55.868 56.100 0.136 0.000 0.837 33 R CB 1.952 32.367 30.300 0.193 0.000 1.165 33 R HN 0.821 nan 8.270 nan 0.000 0.458 34 A N 2.511 125.392 122.820 0.101 0.000 2.393 34 A HA 0.304 4.624 4.320 -0.000 0.000 0.306 34 A C -1.161 176.493 177.584 0.117 0.000 1.050 34 A CA -0.720 51.364 52.037 0.078 0.000 0.724 34 A CB 1.908 20.927 19.000 0.032 0.000 1.248 34 A HN 0.525 nan 8.150 nan 0.000 0.424 35 Q N 1.630 121.489 119.800 0.097 0.000 2.256 35 Q HA 0.555 4.895 4.340 -0.000 0.000 0.254 35 Q C -0.990 175.057 176.000 0.079 0.000 0.916 35 Q CA -0.251 55.616 55.803 0.107 0.000 0.932 35 Q CB 1.339 30.117 28.738 0.067 0.000 1.207 35 Q HN 1.201 nan 8.270 nan 0.000 0.426 36 V N 1.841 121.803 119.914 0.081 0.000 2.709 36 V HA 0.263 4.383 4.120 -0.000 0.000 0.308 36 V C 0.739 176.896 176.094 0.104 0.000 1.062 36 V CA -0.693 61.655 62.300 0.080 0.000 0.901 36 V CB 1.418 33.266 31.823 0.042 0.000 1.003 36 V HN 0.986 nan 8.190 nan 0.000 0.425 37 H N 3.513 122.599 119.070 0.027 0.000 2.387 37 H HA 0.138 4.694 4.556 -0.000 0.000 0.299 37 H C 0.856 176.197 175.328 0.022 0.000 1.090 37 H CA 1.632 57.695 56.048 0.026 0.000 1.332 37 H CB 0.281 30.058 29.762 0.024 0.000 1.386 37 H HN 1.055 nan 8.280 nan 0.000 0.516 38 S N -1.706 113.963 115.700 -0.052 0.000 2.547 38 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 38 S C 0.182 174.763 174.600 -0.032 0.000 1.150 38 S CA -0.789 57.346 58.200 -0.108 0.000 0.850 38 S CB 0.917 64.028 63.200 -0.149 0.000 1.118 38 S HN 0.181 nan 8.310 nan 0.000 0.461 39 L N 0.191 121.390 121.223 -0.040 0.000 2.558 39 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 39 L C 0.444 177.303 176.870 -0.018 0.000 1.128 39 L CA 0.467 55.291 54.840 -0.027 0.000 0.868 39 L CB -0.189 41.849 42.059 -0.035 0.000 1.006 39 L HN 0.572 nan 8.230 nan 0.000 0.454 40 K N 1.140 121.530 120.400 -0.016 0.000 2.285 40 K HA 0.541 4.861 4.320 -0.000 0.000 0.286 40 K C 0.077 176.683 176.600 0.010 0.000 1.072 40 K CA -0.099 56.185 56.287 -0.005 0.000 0.913 40 K CB 1.164 33.660 32.500 -0.007 0.000 1.067 40 K HN 0.103 nan 8.250 nan 0.000 0.479 41 G N 1.380 110.187 108.800 0.012 0.000 2.358 41 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.303 41 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.303 41 G C -0.154 174.756 174.900 0.017 0.000 1.537 41 G CA -0.951 44.162 45.100 0.021 0.000 0.928 41 G HN 0.555 nan 8.290 nan 0.000 0.656 42 L N 0.633 121.870 121.223 0.023 0.000 1.989 42 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 42 L C 2.739 179.618 176.870 0.015 0.000 1.071 42 L CA 1.652 56.504 54.840 0.019 0.000 0.749 42 L CB -0.329 41.746 42.059 0.026 0.000 0.890 42 L HN 0.682 nan 8.230 nan 0.000 0.431 43 I N -0.426 120.156 120.570 0.020 0.000 2.252 43 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 43 I C 2.771 178.894 176.117 0.009 0.000 1.102 43 I CA 0.912 62.222 61.300 0.016 0.000 1.385 43 I CB -0.657 37.356 38.000 0.023 0.000 1.064 43 I HN 0.327 nan 8.210 nan 0.000 0.414 44 A N 1.808 124.636 122.820 0.013 0.000 1.873 44 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 44 A C 2.269 179.848 177.584 -0.008 0.000 1.193 44 A CA 2.315 54.355 52.037 0.005 0.000 0.629 44 A CB -0.893 18.112 19.000 0.008 0.000 0.826 44 A HN 0.662 nan 8.150 nan 0.000 0.447 45 E N -0.441 119.755 120.200 -0.006 0.000 2.077 45 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 45 E C 1.955 178.546 176.600 -0.015 0.000 0.989 45 E CA 1.255 57.647 56.400 -0.012 0.000 0.800 45 E CB -0.506 29.189 29.700 -0.008 0.000 0.746 45 E HN 0.759 nan 8.360 nan 0.000 0.452 46 E N 1.230 121.424 120.200 -0.010 0.000 2.058 46 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 46 E C 2.288 178.877 176.600 -0.018 0.000 0.997 46 E CA 1.457 57.850 56.400 -0.012 0.000 0.801 46 E CB -0.087 29.609 29.700 -0.007 0.000 0.746 46 E HN 0.400 nan 8.360 nan 0.000 0.450 47 L N 0.438 121.650 121.223 -0.018 0.000 2.141 47 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 47 L C 2.774 179.621 176.870 -0.039 0.000 1.094 47 L CA 0.952 55.777 54.840 -0.025 0.000 0.763 47 L CB -0.484 41.563 42.059 -0.021 0.000 0.908 47 L HN 0.193 nan 8.230 nan 0.000 0.437 48 Q N 0.836 120.612 119.800 -0.040 0.000 2.096 48 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 48 Q C 2.223 178.194 176.000 -0.050 0.000 0.982 48 Q CA 2.118 57.889 55.803 -0.053 0.000 0.850 48 Q CB -0.216 28.494 28.738 -0.046 0.000 0.901 48 Q HN 0.444 nan 8.270 nan 0.000 0.422 49 A N -0.102 122.696 122.820 -0.038 0.000 2.014 49 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 49 A C 0.841 178.404 177.584 -0.035 0.000 1.163 49 A CA 0.216 52.233 52.037 -0.034 0.000 0.652 49 A CB -0.483 18.501 19.000 -0.026 0.000 0.808 49 A HN 0.412 nan 8.150 nan 0.000 0.449 50 I N 0.995 121.544 120.570 -0.035 0.000 2.664 50 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 50 I C -1.277 174.815 176.117 -0.043 0.000 1.154 50 I CA -1.282 59.998 61.300 -0.033 0.000 1.402 50 I CB 0.829 38.812 38.000 -0.028 0.000 1.395 50 I HN 0.122 nan 8.210 nan 0.000 0.545 51 P HA -0.232 nan 4.420 nan 0.000 0.219 51 P C 0.339 177.593 177.300 -0.076 0.000 1.159 51 P CA 1.812 64.883 63.100 -0.047 0.000 0.944 51 P CB 0.055 31.738 31.700 -0.028 0.000 0.792 52 N N -1.583 117.077 118.700 -0.067 0.000 2.327 52 N HA 0.157 4.897 4.740 -0.000 0.000 0.231 52 N C -0.998 174.442 175.510 -0.116 0.000 1.130 52 N CA -0.191 52.777 53.050 -0.137 0.000 0.845 52 N CB 0.159 38.603 38.487 -0.071 0.000 1.073 52 N HN -0.056 nan 8.380 nan 0.000 0.496 53 V N 0.748 120.606 119.914 -0.094 0.000 2.370 53 V HA 0.291 4.411 4.120 -0.000 0.000 0.283 53 V C 0.223 176.233 176.094 -0.139 0.000 1.023 53 V CA -0.524 61.725 62.300 -0.085 0.000 0.857 53 V CB 1.514 33.301 31.823 -0.060 0.000 0.985 53 V HN 0.077 nan 8.190 nan 0.000 0.443 54 T N 7.079 121.532 114.554 -0.168 0.000 2.749 54 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 54 T C -0.189 174.235 174.700 -0.460 0.000 0.970 54 T CA -0.188 61.724 62.100 -0.314 0.000 0.980 54 T CB 0.586 69.275 68.868 -0.297 0.000 0.924 54 T HN 0.328 nan 8.240 nan 0.000 0.456 55 L N 3.128 124.038 121.223 -0.521 0.000 2.352 55 L HA 0.675 5.015 4.340 -0.000 0.000 0.269 55 L C -0.968 175.446 176.870 -0.760 0.000 1.034 55 L CA -0.916 53.655 54.840 -0.448 0.000 0.806 55 L CB 1.085 43.016 42.059 -0.215 0.000 1.244 55 L HN 0.569 nan 8.230 nan 0.000 0.447 56 F N 0.494 120.427 119.950 -0.029 0.000 2.659 56 F HA 0.289 4.816 4.527 -0.000 0.000 0.342 56 F C 0.023 175.811 175.800 -0.022 0.000 1.168 56 F CA -0.483 57.500 58.000 -0.028 0.000 1.003 56 F CB 1.441 40.419 39.000 -0.037 0.000 1.267 56 F HN 0.369 nan 8.300 nan 0.000 0.463 57 Q N 2.387 122.251 119.800 0.106 0.000 2.295 57 Q HA 0.639 4.979 4.340 -0.000 0.000 0.259 57 Q C -0.038 175.996 176.000 0.057 0.000 0.976 57 Q CA -0.146 55.688 55.803 0.052 0.000 0.923 57 Q CB 1.227 29.965 28.738 0.001 0.000 1.185 57 Q HN 0.992 nan 8.270 nan 0.000 0.410 58 G N 4.001 112.833 108.800 0.053 0.000 2.338 58 G HA2 0.234 4.194 3.960 -0.000 0.000 0.295 58 G HA3 0.234 4.194 3.960 -0.000 0.000 0.295 58 G C -3.219 171.732 174.900 0.084 0.000 1.461 58 G CA -0.833 44.298 45.100 0.052 0.000 0.817 58 G HN 0.468 nan 8.290 nan 0.000 0.556 59 P HA 0.430 nan 4.420 nan 0.000 0.282 59 P C 0.655 178.003 177.300 0.080 0.000 1.259 59 P CA -0.661 62.511 63.100 0.119 0.000 0.826 59 P CB 2.110 33.879 31.700 0.114 0.000 1.064 60 L N 0.475 121.744 121.223 0.077 0.000 2.145 60 L HA 0.069 4.409 4.340 -0.000 0.000 0.201 60 L C 1.467 178.370 176.870 0.054 0.000 1.075 60 L CA 0.152 55.029 54.840 0.062 0.000 0.773 60 L CB -0.481 41.616 42.059 0.064 0.000 0.936 60 L HN 0.287 nan 8.230 nan 0.000 0.451 61 L N 2.145 123.398 121.223 0.050 0.000 2.700 61 L HA -0.108 4.232 4.340 -0.000 0.000 0.276 61 L C 0.525 177.417 176.870 0.035 0.000 1.200 61 L CA 1.021 55.885 54.840 0.040 0.000 0.951 61 L CB -0.804 41.276 42.059 0.036 0.000 1.226 61 L HN 0.351 nan 8.230 nan 0.000 0.489 62 N N 1.864 120.582 118.700 0.029 0.000 2.741 62 N HA -0.267 4.473 4.740 -0.000 0.000 0.250 62 N C -0.336 175.190 175.510 0.027 0.000 1.115 62 N CA 0.797 53.862 53.050 0.025 0.000 0.724 62 N CB -0.990 37.510 38.487 0.022 0.000 1.090 62 N HN 0.689 nan 8.380 nan 0.000 0.558 63 N N 0.529 119.248 118.700 0.032 0.000 2.886 63 N HA 0.271 5.011 4.740 -0.000 0.000 0.285 63 N C 0.662 176.189 175.510 0.028 0.000 1.706 63 N CA -0.294 52.773 53.050 0.029 0.000 0.904 63 N CB 0.550 39.056 38.487 0.032 0.000 1.224 63 N HN 0.001 nan 8.380 nan 0.000 0.488 64 V N 1.551 121.483 119.914 0.030 0.000 2.407 64 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 64 V C -0.765 175.342 176.094 0.022 0.000 1.055 64 V CA 1.503 63.825 62.300 0.038 0.000 1.049 64 V CB -1.028 30.816 31.823 0.036 0.000 0.662 64 V HN 0.410 nan 8.190 nan 0.000 0.455 65 P HA -0.179 nan 4.420 nan 0.000 0.216 65 P C 1.977 179.246 177.300 -0.051 0.000 1.150 65 P CA 1.422 64.513 63.100 -0.015 0.000 0.837 65 P CB 0.001 31.695 31.700 -0.010 0.000 0.786 66 L N -1.745 119.449 121.223 -0.050 0.000 2.044 66 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 66 L C 2.218 179.001 176.870 -0.145 0.000 1.075 66 L CA 1.599 56.375 54.840 -0.105 0.000 0.747 66 L CB -0.468 41.565 42.059 -0.044 0.000 0.903 66 L HN -0.089 nan 8.230 nan 0.000 0.435 67 M N -0.465 119.104 119.600 -0.051 0.000 2.149 67 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 67 M C 1.648 177.977 176.300 0.049 0.000 1.064 67 M CA 1.603 56.899 55.300 -0.007 0.000 1.102 67 M CB -0.577 32.112 32.600 0.149 0.000 1.369 67 M HN 0.269 nan 8.290 nan 0.000 0.408 68 D N -0.066 120.361 120.400 0.044 0.000 2.117 68 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 68 D C 2.004 178.284 176.300 -0.033 0.000 0.982 68 D CA 1.541 55.583 54.000 0.069 0.000 0.828 68 D CB -0.367 40.452 40.800 0.031 0.000 0.967 68 D HN 0.301 nan 8.370 nan 0.000 0.464 69 T N 1.482 115.930 114.554 -0.177 0.000 2.788 69 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 69 T C 1.978 176.420 174.700 -0.431 0.000 1.044 69 T CA 0.404 62.307 62.100 -0.329 0.000 1.139 69 T CB -0.302 68.242 68.868 -0.540 0.000 0.867 69 T HN 0.018 nan 8.240 nan 0.000 0.454 70 L N 0.433 121.368 121.223 -0.481 0.000 2.042 70 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 70 L C 1.630 178.267 176.870 -0.388 0.000 1.076 70 L CA 1.816 56.361 54.840 -0.493 0.000 0.749 70 L CB -0.611 41.086 42.059 -0.604 0.000 0.893 70 L HN 0.191 nan 8.230 nan 0.000 0.432 71 F N -0.309 119.616 119.950 -0.042 0.000 2.789 71 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 71 F C 1.127 176.909 175.800 -0.030 0.000 1.132 71 F CA -0.403 57.594 58.000 -0.006 0.000 1.404 71 F CB -0.650 38.366 39.000 0.027 0.000 1.114 71 F HN 0.053 nan 8.300 nan 0.000 0.584 72 E N 0.375 120.622 120.200 0.078 0.000 2.498 72 E HA 0.209 4.559 4.350 -0.000 0.000 0.252 72 E C 1.326 177.936 176.600 0.016 0.000 1.025 72 E CA 0.716 57.139 56.400 0.038 0.000 0.938 72 E CB -0.056 29.642 29.700 -0.003 0.000 0.947 72 E HN 0.457 nan 8.360 nan 0.000 0.478 73 G N 2.673 111.470 108.800 -0.006 0.000 2.189 73 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 73 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 73 G C 0.320 175.037 174.900 -0.304 0.000 0.975 73 G CA 0.117 45.162 45.100 -0.092 0.000 0.644 73 G HN 0.747 nan 8.290 nan 0.000 0.537 74 A N 0.008 122.731 122.820 -0.161 0.000 2.363 74 A HA 0.687 5.007 4.320 -0.000 0.000 0.270 74 A C 0.931 178.394 177.584 -0.203 0.000 1.121 74 A CA 0.242 52.184 52.037 -0.159 0.000 0.800 74 A CB 0.266 19.335 19.000 0.114 0.000 1.052 74 A HN 0.462 nan 8.150 nan 0.000 0.493 75 H N 1.916 121.048 119.070 0.103 0.000 2.885 75 H HA 0.351 4.907 4.556 -0.000 0.000 0.260 75 H C -0.274 175.110 175.328 0.093 0.000 0.985 75 H CA 0.405 56.507 56.048 0.090 0.000 1.210 75 H CB 0.273 30.070 29.762 0.059 0.000 1.466 75 H HN 0.490 nan 8.280 nan 0.000 0.493 76 L N 0.086 121.379 121.223 0.117 0.000 2.376 76 L HA 0.765 5.105 4.340 -0.000 0.000 0.258 76 L C -0.804 176.103 176.870 0.062 0.000 1.013 76 L CA -1.217 53.624 54.840 0.000 0.000 0.822 76 L CB 2.690 44.437 42.059 -0.520 0.000 1.388 76 L HN -0.012 nan 8.230 nan 0.000 0.413 77 A N 1.308 124.232 122.820 0.172 0.000 2.566 77 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 77 A C -2.044 175.690 177.584 0.250 0.000 1.059 77 A CA -0.327 51.831 52.037 0.201 0.000 0.691 77 A CB 1.703 20.891 19.000 0.313 0.000 1.282 77 A HN 0.508 nan 8.150 nan 0.000 0.401 78 F N 3.972 123.963 119.950 0.067 0.000 2.499 78 F HA 0.715 5.242 4.527 -0.000 0.000 0.333 78 F C -1.364 174.396 175.800 -0.066 0.000 1.138 78 F CA -1.320 56.685 58.000 0.008 0.000 0.945 78 F CB 1.034 40.078 39.000 0.073 0.000 1.181 78 F HN 0.380 nan 8.300 nan 0.000 0.435 79 I N 5.317 125.357 120.570 -0.883 0.000 2.389 79 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 79 I C -0.986 174.628 176.117 -0.839 0.000 0.999 79 I CA -0.623 60.300 61.300 -0.629 0.000 1.129 79 I CB 1.489 39.374 38.000 -0.192 0.000 1.288 79 I HN 0.631 nan 8.210 nan 0.000 0.444 80 N N 4.315 122.650 118.700 -0.608 0.000 2.581 80 N HA 0.327 5.067 4.740 -0.000 0.000 0.279 80 N C -0.475 174.935 175.510 -0.167 0.000 1.124 80 N CA -0.316 52.469 53.050 -0.442 0.000 0.833 80 N CB 1.295 39.578 38.487 -0.340 0.000 1.338 80 N HN 0.676 nan 8.380 nan 0.000 0.533 81 T N -0.175 114.328 114.554 -0.085 0.000 2.824 81 T HA 0.638 4.988 4.350 -0.000 0.000 0.277 81 T C -0.043 174.672 174.700 0.024 0.000 0.975 81 T CA -0.419 61.688 62.100 0.012 0.000 0.966 81 T CB 1.251 70.170 68.868 0.085 0.000 1.054 81 T HN 0.293 nan 8.240 nan 0.000 0.533 82 T N 0.891 115.465 114.554 0.032 0.000 2.886 82 T HA 0.392 4.742 4.350 -0.000 0.000 0.292 82 T C 1.425 176.143 174.700 0.030 0.000 1.012 82 T CA -0.482 61.636 62.100 0.031 0.000 0.982 82 T CB 1.726 70.599 68.868 0.008 0.000 1.018 82 T HN 0.785 nan 8.240 nan 0.000 0.451 83 S N 2.189 117.915 115.700 0.042 0.000 2.440 83 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 83 S C 1.736 176.342 174.600 0.010 0.000 1.010 83 S CA 0.782 59.006 58.200 0.040 0.000 0.972 83 S CB -0.267 62.965 63.200 0.055 0.000 0.774 83 S HN 0.605 nan 8.310 nan 0.000 0.501 84 Q N 1.820 121.611 119.800 -0.016 0.000 2.124 84 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 84 Q C 2.463 178.421 176.000 -0.070 0.000 0.977 84 Q CA 1.632 57.404 55.803 -0.051 0.000 0.850 84 Q CB -1.050 27.636 28.738 -0.086 0.000 0.901 84 Q HN 0.771 nan 8.270 nan 0.000 0.429 85 A N 0.307 123.090 122.820 -0.062 0.000 2.172 85 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 85 A C 1.074 178.653 177.584 -0.008 0.000 1.154 85 A CA 1.304 53.309 52.037 -0.052 0.000 0.701 85 A CB -0.312 18.675 19.000 -0.022 0.000 0.789 85 A HN 0.463 nan 8.150 nan 0.000 0.465 86 G N -0.898 107.904 108.800 0.003 0.000 2.331 86 G HA2 0.107 4.067 3.960 -0.000 0.000 0.479 86 G HA3 0.107 4.067 3.960 -0.000 0.000 0.479 86 G C -1.006 173.910 174.900 0.027 0.000 1.262 86 G CA -0.234 44.876 45.100 0.016 0.000 1.029 86 G HN 0.381 nan 8.290 nan 0.000 0.487 87 D N 0.516 120.932 120.400 0.026 0.000 2.536 87 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 87 D C 1.500 177.821 176.300 0.036 0.000 1.270 87 D CA 0.752 54.768 54.000 0.027 0.000 0.934 87 D CB 0.440 41.250 40.800 0.016 0.000 1.129 87 D HN 0.481 nan 8.370 nan 0.000 0.533 88 E N 2.806 123.038 120.200 0.053 0.000 2.204 88 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 88 E C 1.840 178.479 176.600 0.065 0.000 0.989 88 E CA 0.541 56.986 56.400 0.076 0.000 0.824 88 E CB 0.201 29.965 29.700 0.107 0.000 0.756 88 E HN 0.660 nan 8.360 nan 0.000 0.477 89 I N 0.815 121.404 120.570 0.032 0.000 2.286 89 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 89 I C 2.537 178.616 176.117 -0.064 0.000 1.104 89 I CA 0.770 62.059 61.300 -0.018 0.000 1.397 89 I CB -0.245 37.738 38.000 -0.029 0.000 1.072 89 I HN 0.054 nan 8.210 nan 0.000 0.417 90 A N 1.288 124.082 122.820 -0.042 0.000 1.858 90 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 90 A C 2.303 179.871 177.584 -0.027 0.000 1.190 90 A CA 1.538 53.543 52.037 -0.053 0.000 0.617 90 A CB -0.874 18.111 19.000 -0.025 0.000 0.827 90 A HN 0.344 nan 8.150 nan 0.000 0.443 91 I N -0.255 120.324 120.570 0.015 0.000 2.163 91 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 91 I C 2.738 178.900 176.117 0.074 0.000 1.085 91 I CA 1.229 62.560 61.300 0.051 0.000 1.347 91 I CB -0.753 37.287 38.000 0.067 0.000 1.044 91 I HN 0.411 nan 8.210 nan 0.000 0.408 92 G N 0.835 109.677 108.800 0.071 0.000 2.440 92 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 92 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 92 G C 1.761 176.673 174.900 0.020 0.000 1.154 92 G CA 0.744 45.896 45.100 0.087 0.000 0.767 92 G HN 0.334 nan 8.290 nan 0.000 0.552 93 K N 0.047 120.378 120.400 -0.115 0.000 2.062 93 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 93 K C 2.191 178.771 176.600 -0.034 0.000 1.051 93 K CA 1.112 57.240 56.287 -0.264 0.000 0.941 93 K CB -0.125 31.977 32.500 -0.664 0.000 0.719 93 K HN 0.087 nan 8.250 nan 0.000 0.440 94 D N 1.282 121.676 120.400 -0.009 0.000 2.123 94 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 94 D C 1.929 178.307 176.300 0.128 0.000 0.992 94 D CA 1.000 55.032 54.000 0.054 0.000 0.833 94 D CB -0.182 40.648 40.800 0.050 0.000 0.954 94 D HN 0.094 nan 8.370 nan 0.000 0.455 95 L N 0.496 121.830 121.223 0.184 0.000 2.046 95 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 95 L C 2.531 179.539 176.870 0.229 0.000 1.077 95 L CA 1.209 56.253 54.840 0.339 0.000 0.747 95 L CB -0.417 41.886 42.059 0.407 0.000 0.896 95 L HN -0.010 nan 8.230 nan 0.000 0.432 96 A N -0.047 122.852 122.820 0.131 0.000 1.883 96 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 96 A C 1.938 179.439 177.584 -0.137 0.000 1.186 96 A CA 2.084 54.063 52.037 -0.096 0.000 0.624 96 A CB -0.595 18.435 19.000 0.051 0.000 0.822 96 A HN 0.378 nan 8.150 nan 0.000 0.444 97 D N 0.116 120.534 120.400 0.029 0.000 2.104 97 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 97 D C 2.237 178.498 176.300 -0.065 0.000 0.994 97 D CA 1.622 55.621 54.000 -0.001 0.000 0.830 97 D CB -0.545 40.298 40.800 0.071 0.000 0.959 97 D HN 0.433 nan 8.370 nan 0.000 0.452 98 A N 1.079 123.888 122.820 -0.018 0.000 1.933 98 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 98 A C 2.322 179.749 177.584 -0.262 0.000 1.175 98 A CA 2.277 54.323 52.037 0.015 0.000 0.628 98 A CB -0.648 18.521 19.000 0.283 0.000 0.814 98 A HN 0.249 nan 8.150 nan 0.000 0.444 99 A N -0.390 122.003 122.820 -0.712 0.000 1.898 99 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 99 A C 2.142 179.442 177.584 -0.472 0.000 1.181 99 A CA 1.912 53.291 52.037 -1.096 0.000 0.620 99 A CB -0.433 17.905 19.000 -1.103 0.000 0.819 99 A HN 0.534 nan 8.150 nan 0.000 0.442 100 K N -0.536 119.660 120.400 -0.339 0.000 2.057 100 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 100 K C 2.328 178.847 176.600 -0.134 0.000 1.049 100 K CA 1.197 57.357 56.287 -0.211 0.000 0.931 100 K CB -0.181 32.208 32.500 -0.186 0.000 0.714 100 K HN 0.384 nan 8.250 nan 0.000 0.440 101 R N -0.095 120.338 120.500 -0.111 0.000 2.091 101 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 101 R C 2.313 178.592 176.300 -0.034 0.000 1.136 101 R CA 1.302 57.370 56.100 -0.053 0.000 0.959 101 R CB -0.375 29.911 30.300 -0.023 0.000 0.856 101 R HN 0.255 nan 8.270 nan 0.000 0.437 102 A N -0.011 122.784 122.820 -0.041 0.000 1.978 102 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 102 A C 1.839 179.426 177.584 0.004 0.000 1.170 102 A CA 1.711 53.752 52.037 0.008 0.000 0.636 102 A CB -0.728 18.302 19.000 0.051 0.000 0.810 102 A HN 0.540 nan 8.150 nan 0.000 0.448 103 G N -2.078 106.707 108.800 -0.025 0.000 2.196 103 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 103 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 103 G C 0.963 175.879 174.900 0.027 0.000 0.975 103 G CA 1.850 46.945 45.100 -0.007 0.000 0.648 103 G HN 1.486 nan 8.290 nan 0.000 0.538 104 T N -1.918 112.666 114.554 0.050 0.000 3.054 104 T HA 0.537 4.887 4.350 -0.000 0.000 0.255 104 T C 0.911 175.700 174.700 0.149 0.000 1.035 104 T CA -0.190 61.976 62.100 0.111 0.000 0.941 104 T CB 0.547 69.490 68.868 0.124 0.000 1.026 104 T HN 0.247 nan 8.240 nan 0.000 0.533 105 I N 3.000 123.632 120.570 0.104 0.000 2.517 105 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 105 I C 1.103 177.317 176.117 0.163 0.000 1.106 105 I CA 0.344 61.737 61.300 0.154 0.000 1.402 105 I CB 0.753 38.828 38.000 0.126 0.000 1.399 105 I HN 0.369 nan 8.210 nan 0.000 0.535 106 Q N 4.327 124.256 119.800 0.215 0.000 2.391 106 Q HA 0.138 4.478 4.340 -0.000 0.000 0.211 106 Q C 0.150 176.312 176.000 0.269 0.000 0.908 106 Q CA 0.503 56.420 55.803 0.191 0.000 0.920 106 Q CB 0.689 29.527 28.738 0.167 0.000 1.056 106 Q HN 0.616 nan 8.270 nan 0.000 0.523 107 H N -0.673 118.542 119.070 0.242 0.000 3.224 107 H HA 0.175 4.731 4.556 -0.000 0.000 0.331 107 H C -2.094 173.479 175.328 0.408 0.000 1.002 107 H CA -0.779 55.457 56.048 0.314 0.000 1.473 107 H CB 1.075 31.080 29.762 0.405 0.000 1.830 107 H HN 0.059 nan 8.280 nan 0.000 0.485 108 Y N 7.177 127.694 120.300 0.362 0.000 2.478 108 Y HA 0.361 4.911 4.550 -0.000 0.000 0.329 108 Y C -0.987 174.974 175.900 0.102 0.000 0.967 108 Y CA -0.687 57.544 58.100 0.218 0.000 1.255 108 Y CB 0.237 38.776 38.460 0.131 0.000 1.103 108 Y HN 0.492 nan 8.280 nan 0.000 0.497 109 I N 7.024 127.551 120.570 -0.072 0.000 2.352 109 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 109 I C -1.003 175.019 176.117 -0.158 0.000 1.036 109 I CA -0.593 60.619 61.300 -0.147 0.000 1.336 109 I CB 0.562 38.453 38.000 -0.181 0.000 1.407 109 I HN 0.551 nan 8.210 nan 0.000 0.497 110 Y N 6.154 126.368 120.300 -0.143 0.000 2.328 110 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 110 Y C 0.261 176.210 175.900 0.081 0.000 0.960 110 Y CA -0.615 57.477 58.100 -0.013 0.000 1.134 110 Y CB 1.728 40.420 38.460 0.387 0.000 1.166 110 Y HN 0.517 nan 8.280 nan 0.000 0.464 111 S N 4.835 120.100 115.700 -0.725 0.000 2.430 111 S HA 0.337 4.807 4.470 -0.000 0.000 0.282 111 S C -0.252 173.964 174.600 -0.640 0.000 1.186 111 S CA -0.077 57.846 58.200 -0.460 0.000 1.060 111 S CB -0.213 62.778 63.200 -0.348 0.000 0.966 111 S HN 0.721 nan 8.310 nan 0.000 0.501 112 S N 4.665 120.132 115.700 -0.389 0.000 2.664 112 S HA 0.833 5.303 4.470 -0.000 0.000 0.304 112 S C -0.919 173.216 174.600 -0.774 0.000 1.099 112 S CA -0.796 57.140 58.200 -0.439 0.000 1.003 112 S CB 0.713 63.742 63.200 -0.286 0.000 1.092 112 S HN 0.734 nan 8.310 nan 0.000 0.525 113 M N 2.354 121.704 119.600 -0.417 0.000 2.550 113 M HA 0.503 4.983 4.480 -0.000 0.000 0.292 113 M C -2.766 173.620 176.300 0.143 0.000 1.221 113 M CA -2.303 52.868 55.300 -0.215 0.000 0.873 113 M CB 1.279 33.752 32.600 -0.212 0.000 1.727 113 M HN 0.341 nan 8.290 nan 0.000 0.459 114 P HA 0.153 nan 4.420 nan 0.000 0.272 114 P C -0.864 176.544 177.300 0.180 0.000 1.230 114 P CA -0.065 63.139 63.100 0.172 0.000 0.788 114 P CB 0.525 32.266 31.700 0.068 0.000 0.949 115 D N 0.118 120.522 120.400 0.007 0.000 2.460 115 D HA 0.132 4.772 4.640 -0.000 0.000 0.232 115 D C 0.572 176.944 176.300 0.119 0.000 1.079 115 D CA -0.278 53.789 54.000 0.111 0.000 0.864 115 D CB 0.040 40.858 40.800 0.029 0.000 1.048 115 D HN 0.301 nan 8.370 nan 0.000 0.523 116 H N 0.888 120.117 119.070 0.265 0.000 2.457 116 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 116 H C 2.036 177.484 175.328 0.201 0.000 1.092 116 H CA 1.809 58.086 56.048 0.381 0.000 1.309 116 H CB 0.281 30.262 29.762 0.364 0.000 1.382 116 H HN 0.385 nan 8.280 nan 0.000 0.535 117 S N 0.139 115.918 115.700 0.132 0.000 2.584 117 S HA -0.056 4.414 4.470 -0.000 0.000 0.240 117 S C 1.414 175.877 174.600 -0.229 0.000 0.975 117 S CA 0.606 58.784 58.200 -0.036 0.000 0.949 117 S CB -0.366 62.824 63.200 -0.017 0.000 0.761 117 S HN 0.412 nan 8.310 nan 0.000 0.536 118 L N -1.002 119.951 121.223 -0.449 0.000 2.640 118 L HA 0.353 4.693 4.340 -0.000 0.000 0.230 118 L C 0.522 176.763 176.870 -1.049 0.000 1.123 118 L CA 0.094 54.468 54.840 -0.776 0.000 0.900 118 L CB -0.081 41.377 42.059 -1.001 0.000 1.146 118 L HN 0.301 nan 8.230 nan 0.000 0.484 119 Y N -0.539 119.629 120.300 -0.221 0.000 2.610 119 Y HA 0.568 5.118 4.550 -0.000 0.000 0.254 119 Y C 0.984 176.463 175.900 -0.701 0.000 1.110 119 Y CA -0.539 57.384 58.100 -0.295 0.000 1.238 119 Y CB 1.101 39.505 38.460 -0.094 0.000 1.322 119 Y HN -0.023 nan 8.280 nan 0.000 0.547 120 G N 0.190 108.434 108.800 -0.926 0.000 2.356 120 G HA2 0.261 4.221 3.960 -0.000 0.000 0.294 120 G HA3 0.261 4.221 3.960 -0.000 0.000 0.294 120 G C -2.961 171.186 174.900 -1.255 0.000 1.423 120 G CA -1.141 43.077 45.100 -1.471 0.000 0.806 120 G HN -0.323 nan 8.290 nan 0.000 0.527 121 P HA 0.164 nan 4.420 nan 0.000 0.237 121 P C -0.902 176.107 177.300 -0.486 0.000 1.701 121 P CA 0.213 62.988 63.100 -0.541 0.000 0.955 121 P CB -0.382 31.140 31.700 -0.296 0.000 1.937 122 W N 1.533 122.665 121.300 -0.279 0.000 2.882 122 W HA 0.417 5.077 4.660 -0.000 0.000 0.345 122 W C -2.218 174.226 176.519 -0.125 0.000 1.125 122 W CA -2.874 54.291 57.345 -0.299 0.000 1.167 122 W CB 0.473 29.798 29.460 -0.225 0.000 1.431 122 W HN -0.018 nan 8.180 nan 0.000 0.543 123 P HA 0.391 nan 4.420 nan 0.000 0.279 123 P C -0.559 176.801 177.300 0.100 0.000 1.252 123 P CA -0.260 62.885 63.100 0.074 0.000 0.811 123 P CB 1.253 32.974 31.700 0.034 0.000 1.035 124 A N 2.116 124.989 122.820 0.087 0.000 2.401 124 A HA 0.288 4.608 4.320 -0.000 0.000 0.259 124 A C 0.229 177.854 177.584 0.068 0.000 1.103 124 A CA -0.450 51.665 52.037 0.129 0.000 0.789 124 A CB -0.196 18.870 19.000 0.109 0.000 1.035 124 A HN 0.370 nan 8.150 nan 0.000 0.491 125 V N 6.143 126.111 119.914 0.091 0.000 2.387 125 V HA 0.094 4.214 4.120 -0.000 0.000 0.260 125 V C -1.340 174.728 176.094 -0.042 0.000 1.054 125 V CA -0.689 61.541 62.300 -0.117 0.000 0.967 125 V CB 0.650 32.240 31.823 -0.387 0.000 1.036 125 V HN 0.839 nan 8.190 nan 0.000 0.481 126 P HA -0.255 nan 4.420 nan 0.000 0.226 126 P C 1.452 178.784 177.300 0.053 0.000 1.154 126 P CA 1.967 65.069 63.100 0.004 0.000 0.918 126 P CB 0.059 31.745 31.700 -0.022 0.000 0.790 127 M N -4.378 115.233 119.600 0.018 0.000 2.495 127 M HA 0.041 4.521 4.480 -0.000 0.000 0.237 127 M C 0.788 177.322 176.300 0.391 0.000 1.131 127 M CA 0.423 55.809 55.300 0.143 0.000 1.032 127 M CB 0.050 32.721 32.600 0.118 0.000 1.513 127 M HN 0.038 nan 8.290 nan 0.000 0.488 128 W N -0.370 120.998 121.300 0.113 0.000 3.330 128 W HA 0.381 5.041 4.660 -0.000 0.000 0.243 128 W C 2.465 179.076 176.519 0.153 0.000 0.954 128 W CA 0.365 57.787 57.345 0.127 0.000 2.074 128 W CB -1.392 28.157 29.460 0.148 0.000 1.096 128 W HN 0.101 nan 8.180 nan 0.000 0.643 129 A N 1.561 124.631 122.820 0.417 0.000 1.915 129 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 129 A C -0.102 177.652 177.584 0.283 0.000 1.198 129 A CA 2.691 54.915 52.037 0.312 0.000 0.647 129 A CB -2.101 17.039 19.000 0.232 0.000 0.825 129 A HN 0.161 nan 8.150 nan 0.000 0.456 130 P HA -0.193 nan 4.420 nan 0.000 0.216 130 P C 1.133 178.557 177.300 0.207 0.000 1.150 130 P CA 1.766 64.975 63.100 0.183 0.000 0.843 130 P CB -0.114 31.676 31.700 0.151 0.000 0.787 131 K N -1.887 118.670 120.400 0.261 0.000 2.097 131 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 131 K C 1.982 178.768 176.600 0.310 0.000 1.049 131 K CA 1.140 57.623 56.287 0.326 0.000 0.933 131 K CB -0.722 31.937 32.500 0.265 0.000 0.717 131 K HN 0.100 nan 8.250 nan 0.000 0.442 132 F N 2.171 122.197 119.950 0.127 0.000 2.171 132 F HA -0.202 4.325 4.527 0.000 0.000 0.300 132 F C 2.149 177.961 175.800 0.021 0.000 1.090 132 F CA 1.401 59.449 58.000 0.081 0.000 1.293 132 F CB -0.388 38.690 39.000 0.130 0.000 1.013 132 F HN -0.082 nan 8.300 nan 0.000 0.486 133 T N -0.462 114.124 114.554 0.053 0.000 2.821 133 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 133 T C 2.215 176.844 174.700 -0.118 0.000 1.046 133 T CA 1.389 63.455 62.100 -0.056 0.000 1.139 133 T CB -0.402 68.478 68.868 0.021 0.000 0.871 133 T HN 0.080 nan 8.240 nan 0.000 0.454 134 V N 1.390 121.240 119.914 -0.106 0.000 2.427 134 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 134 V C 2.474 178.360 176.094 -0.348 0.000 1.051 134 V CA 1.727 63.899 62.300 -0.214 0.000 1.048 134 V CB -0.516 31.145 31.823 -0.270 0.000 0.666 134 V HN 0.561 nan 8.190 nan 0.000 0.456 135 E N 0.817 120.763 120.200 -0.423 0.000 2.038 135 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 135 E C 2.013 178.308 176.600 -0.508 0.000 1.000 135 E CA 2.047 58.077 56.400 -0.617 0.000 0.803 135 E CB -0.257 28.966 29.700 -0.794 0.000 0.750 135 E HN 0.761 nan 8.360 nan 0.000 0.448 136 N N -0.817 117.602 118.700 -0.467 0.000 2.061 136 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 136 N C 1.906 177.331 175.510 -0.142 0.000 1.030 136 N CA 1.432 54.288 53.050 -0.323 0.000 0.856 136 N CB -0.343 37.961 38.487 -0.306 0.000 1.023 136 N HN 0.230 nan 8.380 nan 0.000 0.424 137 Y N 1.912 122.086 120.300 -0.211 0.000 2.224 137 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 137 Y C 2.213 178.037 175.900 -0.127 0.000 1.146 137 Y CA 0.981 58.992 58.100 -0.149 0.000 1.182 137 Y CB -0.339 38.036 38.460 -0.142 0.000 0.983 137 Y HN -0.167 nan 8.280 nan 0.000 0.524 138 V N 0.633 120.533 119.914 -0.024 0.000 2.332 138 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 138 V C 2.390 178.470 176.094 -0.022 0.000 1.055 138 V CA 2.325 64.611 62.300 -0.024 0.000 1.038 138 V CB -0.540 31.420 31.823 0.228 0.000 0.651 138 V HN 0.365 nan 8.190 nan 0.000 0.450 139 R N -0.484 120.038 120.500 0.038 0.000 2.081 139 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 139 R C 2.438 178.688 176.300 -0.084 0.000 1.131 139 R CA 1.709 57.830 56.100 0.035 0.000 0.960 139 R CB -0.414 29.894 30.300 0.014 0.000 0.856 139 R HN 0.579 nan 8.270 nan 0.000 0.436 140 Q N 1.021 120.722 119.800 -0.166 0.000 2.135 140 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 140 Q C 1.901 177.743 176.000 -0.265 0.000 0.981 140 Q CA 1.331 57.005 55.803 -0.215 0.000 0.856 140 Q CB -0.008 28.566 28.738 -0.275 0.000 0.902 140 Q HN 0.388 nan 8.270 nan 0.000 0.425 141 L N -0.838 120.171 121.223 -0.357 0.000 2.465 141 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 141 L C 1.383 178.136 176.870 -0.195 0.000 1.145 141 L CA 0.621 55.267 54.840 -0.323 0.000 0.834 141 L CB -0.289 41.529 42.059 -0.402 0.000 0.944 141 L HN 0.586 nan 8.230 nan 0.000 0.451 142 G N 0.599 109.314 108.800 -0.141 0.000 2.148 142 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 142 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 142 G C 0.236 175.090 174.900 -0.076 0.000 0.981 142 G CA -0.208 44.840 45.100 -0.086 0.000 0.670 142 G HN 0.243 nan 8.290 nan 0.000 0.528 143 L N 2.321 123.479 121.223 -0.107 0.000 2.462 143 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 143 L C -1.105 175.762 176.870 -0.005 0.000 1.166 143 L CA -1.470 53.309 54.840 -0.101 0.000 0.880 143 L CB 0.468 42.383 42.059 -0.240 0.000 1.142 143 L HN 0.026 nan 8.230 nan 0.000 0.473 144 P HA 0.029 nan 4.420 nan 0.000 0.265 144 P C -0.817 176.579 177.300 0.159 0.000 1.222 144 P CA 0.040 63.178 63.100 0.063 0.000 0.767 144 P CB 0.750 32.480 31.700 0.050 0.000 0.801 145 S N 2.273 118.049 115.700 0.126 0.000 2.720 145 S HA 0.827 5.297 4.470 -0.000 0.000 0.287 145 S C -0.743 173.862 174.600 0.007 0.000 1.168 145 S CA -0.617 57.646 58.200 0.105 0.000 0.832 145 S CB 1.810 64.956 63.200 -0.089 0.000 1.166 145 S HN 0.337 nan 8.310 nan 0.000 0.493 146 T N 1.148 115.549 114.554 -0.255 0.000 2.982 146 T HA 0.594 4.944 4.350 -0.000 0.000 0.321 146 T C -1.949 172.442 174.700 -0.514 0.000 1.229 146 T CA -0.390 61.599 62.100 -0.185 0.000 1.044 146 T CB 0.760 69.706 68.868 0.131 0.000 1.184 146 T HN 0.482 nan 8.240 nan 0.000 0.477 147 F N 2.200 122.308 119.950 0.265 0.000 2.449 147 F HA 0.566 5.093 4.527 -0.000 0.000 0.342 147 F C 0.307 176.261 175.800 0.257 0.000 1.127 147 F CA -1.145 57.020 58.000 0.276 0.000 0.975 147 F CB 1.451 40.681 39.000 0.383 0.000 1.146 147 F HN 0.353 nan 8.300 nan 0.000 0.444 148 V N 0.845 120.922 119.914 0.272 0.000 2.427 148 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 148 V C -1.349 174.837 176.094 0.153 0.000 1.034 148 V CA -0.832 61.577 62.300 0.182 0.000 0.893 148 V CB 1.129 32.992 31.823 0.067 0.000 0.982 148 V HN 0.575 nan 8.190 nan 0.000 0.452 149 Y N 3.326 123.598 120.300 -0.046 0.000 2.402 149 Y HA 0.736 5.286 4.550 -0.000 0.000 0.332 149 Y C 0.722 176.608 175.900 -0.023 0.000 0.960 149 Y CA -0.380 57.663 58.100 -0.094 0.000 1.228 149 Y CB 1.453 39.662 38.460 -0.419 0.000 1.120 149 Y HN 1.031 nan 8.280 nan 0.000 0.491 150 A N 2.764 125.693 122.820 0.183 0.000 2.409 150 A HA 0.589 4.909 4.320 -0.000 0.000 0.262 150 A C 0.883 178.629 177.584 0.270 0.000 1.113 150 A CA 0.191 52.359 52.037 0.219 0.000 0.790 150 A CB -0.054 19.078 19.000 0.221 0.000 1.046 150 A HN 0.855 nan 8.150 nan 0.000 0.496 151 G N 0.893 109.810 108.800 0.195 0.000 2.621 151 G HA2 0.459 4.419 3.960 -0.000 0.000 0.271 151 G HA3 0.459 4.419 3.960 -0.000 0.000 0.271 151 G C 0.128 174.865 174.900 -0.270 0.000 1.236 151 G CA -0.887 44.156 45.100 -0.095 0.000 0.958 151 G HN 0.776 nan 8.290 nan 0.000 0.512 152 I N 0.402 120.544 120.570 -0.713 0.000 2.618 152 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 152 I C -0.271 175.692 176.117 -0.256 0.000 1.146 152 I CA -0.354 60.520 61.300 -0.709 0.000 1.425 152 I CB 0.228 37.455 38.000 -1.289 0.000 1.383 152 I HN 0.217 nan 8.210 nan 0.000 0.562 153 Y N 5.776 125.919 120.300 -0.262 0.000 2.526 153 Y HA 0.007 4.557 4.550 -0.000 0.000 0.330 153 Y C 1.470 177.258 175.900 -0.187 0.000 1.156 153 Y CA -0.470 57.529 58.100 -0.169 0.000 1.419 153 Y CB -0.250 38.118 38.460 -0.153 0.000 1.250 153 Y HN 0.509 nan 8.280 nan 0.000 0.540 154 N N 2.168 120.862 118.700 -0.011 0.000 2.120 154 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 154 N C 1.148 176.344 175.510 -0.523 0.000 1.024 154 N CA 1.375 54.246 53.050 -0.297 0.000 0.852 154 N CB -0.246 37.878 38.487 -0.603 0.000 1.003 154 N HN 0.680 nan 8.380 nan 0.000 0.424 155 N N 0.672 119.111 118.700 -0.435 0.000 2.413 155 N HA -0.001 4.739 4.740 -0.000 0.000 0.207 155 N C 0.274 175.851 175.510 0.112 0.000 1.206 155 N CA 0.098 53.086 53.050 -0.104 0.000 0.832 155 N CB -0.264 38.249 38.487 0.044 0.000 1.037 155 N HN 0.074 nan 8.380 nan 0.000 0.467 156 N N 0.345 119.020 118.700 -0.043 0.000 2.300 156 N HA -0.000 4.740 4.740 -0.000 0.000 0.179 156 N C -0.257 175.322 175.510 0.115 0.000 1.016 156 N CA 0.257 53.267 53.050 -0.067 0.000 0.876 156 N CB -0.220 37.887 38.487 -0.634 0.000 0.979 156 N HN 0.164 nan 8.380 nan 0.000 0.432 157 F N 0.996 121.035 119.950 0.150 0.000 2.607 157 F HA 0.112 4.639 4.527 -0.000 0.000 0.374 157 F C 1.349 177.443 175.800 0.489 0.000 1.104 157 F CA 0.442 58.579 58.000 0.229 0.000 1.296 157 F CB 0.461 39.499 39.000 0.063 0.000 1.085 157 F HN -0.224 nan 8.300 nan 0.000 0.584 158 T N 0.591 115.558 114.554 0.687 0.000 2.775 158 T HA 0.260 4.610 4.350 -0.000 0.000 0.320 158 T C 0.357 175.300 174.700 0.406 0.000 1.597 158 T CA -0.523 61.883 62.100 0.510 0.000 1.022 158 T CB 1.201 70.189 68.868 0.199 0.000 1.485 158 T HN 0.360 nan 8.240 nan 0.000 0.494 159 S N 0.932 116.803 115.700 0.284 0.000 2.478 159 S HA 0.316 4.786 4.470 -0.000 0.000 0.222 159 S C 0.982 175.650 174.600 0.113 0.000 1.008 159 S CA -0.124 58.233 58.200 0.262 0.000 0.928 159 S CB -0.436 62.928 63.200 0.273 0.000 0.781 159 S HN 0.528 nan 8.310 nan 0.000 0.518 160 L N 2.842 124.045 121.223 -0.033 0.000 2.492 160 L HA 0.077 4.417 4.340 -0.000 0.000 0.280 160 L C -1.516 175.287 176.870 -0.111 0.000 1.240 160 L CA -1.032 53.684 54.840 -0.206 0.000 0.831 160 L CB -0.171 41.475 42.059 -0.689 0.000 1.100 160 L HN 0.006 nan 8.230 nan 0.000 0.505 161 P HA -0.045 nan 4.420 nan 0.000 0.271 161 P C -0.724 176.788 177.300 0.353 0.000 1.535 161 P CA 0.141 63.340 63.100 0.166 0.000 0.820 161 P CB -0.180 31.613 31.700 0.156 0.000 1.606 162 Y N 1.037 121.453 120.300 0.194 0.000 2.336 162 Y HA 0.279 4.829 4.550 -0.000 0.000 0.331 162 Y C -1.479 174.557 175.900 0.226 0.000 1.211 162 Y CA -3.902 54.327 58.100 0.215 0.000 1.346 162 Y CB -1.077 37.528 38.460 0.242 0.000 1.271 162 Y HN 0.037 nan 8.280 nan 0.000 0.538 163 P HA -0.005 nan 4.420 nan 0.000 0.269 163 P C 0.737 178.160 177.300 0.205 0.000 1.217 163 P CA -0.057 63.172 63.100 0.213 0.000 0.783 163 P CB 0.590 32.337 31.700 0.077 0.000 0.898 164 L N 0.732 121.981 121.223 0.044 0.000 5.339 164 L HA -0.271 4.069 4.340 -0.000 0.000 0.414 164 L C 0.229 177.021 176.870 -0.130 0.000 0.847 164 L CA 2.087 56.830 54.840 -0.162 0.000 1.836 164 L CB -1.563 40.244 42.059 -0.421 0.000 1.169 164 L HN 0.402 nan 8.230 nan 0.000 0.616 165 F N 0.523 120.722 119.950 0.415 0.000 2.739 165 F HA 0.446 4.973 4.527 -0.000 0.000 0.345 165 F C 0.820 176.780 175.800 0.266 0.000 1.373 165 F CA -0.271 57.853 58.000 0.208 0.000 1.160 165 F CB 0.171 39.036 39.000 -0.224 0.000 1.137 165 F HN 0.139 nan 8.300 nan 0.000 0.524 166 Q N 1.881 122.000 119.800 0.530 0.000 2.331 166 Q HA 0.344 4.684 4.340 -0.000 0.000 0.257 166 Q C -0.266 175.991 176.000 0.428 0.000 0.957 166 Q CA -0.798 55.269 55.803 0.439 0.000 0.923 166 Q CB 1.141 30.096 28.738 0.361 0.000 1.212 166 Q HN 0.289 nan 8.270 nan 0.000 0.443 167 M N 4.737 124.508 119.600 0.285 0.000 3.176 167 M HA 0.165 4.645 4.480 -0.000 0.000 0.284 167 M C -0.656 175.831 176.300 0.310 0.000 1.392 167 M CA -0.061 55.257 55.300 0.031 0.000 1.520 167 M CB -0.002 32.273 32.600 -0.543 0.000 1.100 167 M HN 0.534 nan 8.290 nan 0.000 0.555 168 E N 2.040 122.434 120.200 0.325 0.000 2.417 168 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 168 E C -1.064 175.638 176.600 0.170 0.000 1.000 168 E CA -0.261 56.295 56.400 0.261 0.000 0.919 168 E CB 0.577 30.407 29.700 0.217 0.000 0.955 168 E HN 0.626 nan 8.360 nan 0.000 0.455 169 L N 6.344 127.535 121.223 -0.054 0.000 2.315 169 L HA 0.178 4.518 4.340 -0.000 0.000 0.283 169 L C -0.576 176.118 176.870 -0.292 0.000 1.089 169 L CA -0.049 54.468 54.840 -0.539 0.000 0.833 169 L CB 0.672 42.388 42.059 -0.573 0.000 1.170 169 L HN 0.598 nan 8.230 nan 0.000 0.442 170 M N 6.756 126.178 119.600 -0.297 0.000 2.250 170 M HA 0.294 4.774 4.480 -0.000 0.000 0.344 170 M C -1.255 174.957 176.300 -0.147 0.000 1.150 170 M CA -2.455 52.757 55.300 -0.147 0.000 1.147 170 M CB 0.103 32.644 32.600 -0.097 0.000 1.498 170 M HN 0.322 nan 8.290 nan 0.000 0.461 171 P HA -0.198 nan 4.420 nan 0.000 0.217 171 P C 0.639 177.898 177.300 -0.067 0.000 1.151 171 P CA 1.460 64.521 63.100 -0.064 0.000 0.849 171 P CB -0.046 31.632 31.700 -0.037 0.000 0.787 172 D N -1.951 118.410 120.400 -0.065 0.000 2.378 172 D HA -0.022 4.618 4.640 -0.000 0.000 0.227 172 D C 1.470 177.726 176.300 -0.073 0.000 1.012 172 D CA 1.085 55.053 54.000 -0.054 0.000 0.905 172 D CB -0.690 40.087 40.800 -0.039 0.000 0.895 172 D HN 0.300 nan 8.370 nan 0.000 0.532 173 G N 0.347 109.071 108.800 -0.126 0.000 2.284 173 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.230 173 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.230 173 G C 0.691 175.438 174.900 -0.256 0.000 1.021 173 G CA 0.489 45.490 45.100 -0.165 0.000 0.619 173 G HN 0.761 nan 8.290 nan 0.000 0.510 174 T N -1.084 113.363 114.554 -0.178 0.000 2.667 174 T HA 0.595 4.945 4.350 -0.000 0.000 0.305 174 T C 0.038 174.573 174.700 -0.275 0.000 1.022 174 T CA 0.177 62.197 62.100 -0.133 0.000 0.995 174 T CB 1.197 70.043 68.868 -0.037 0.000 1.026 174 T HN 0.494 nan 8.240 nan 0.000 0.527 175 F N -0.234 119.665 119.950 -0.085 0.000 2.563 175 F HA 0.629 5.156 4.527 0.000 0.000 0.316 175 F C 0.375 176.130 175.800 -0.075 0.000 1.076 175 F CA -0.839 57.096 58.000 -0.108 0.000 0.921 175 F CB 2.462 41.364 39.000 -0.162 0.000 1.209 175 F HN 0.705 nan 8.300 nan 0.000 0.462 176 E N 1.526 121.838 120.200 0.187 0.000 2.321 176 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 176 E C -2.120 174.559 176.600 0.132 0.000 0.902 176 E CA -0.787 55.651 56.400 0.063 0.000 0.758 176 E CB 2.393 32.085 29.700 -0.012 0.000 1.213 176 E HN 0.528 nan 8.360 nan 0.000 0.426 177 W N 3.836 125.030 121.300 -0.176 0.000 2.538 177 W HA 0.417 5.077 4.660 -0.000 0.000 0.322 177 W C -1.425 174.935 176.519 -0.265 0.000 1.028 177 W CA -0.612 56.709 57.345 -0.039 0.000 1.228 177 W CB 0.607 30.134 29.460 0.112 0.000 1.356 177 W HN 0.552 nan 8.180 nan 0.000 0.452 178 H N 4.082 123.036 119.070 -0.193 0.000 2.466 178 H HA 0.852 5.408 4.556 -0.000 0.000 0.338 178 H C -0.210 174.805 175.328 -0.523 0.000 1.091 178 H CA -0.217 55.551 56.048 -0.467 0.000 1.207 178 H CB 1.752 31.375 29.762 -0.232 0.000 1.466 178 H HN 0.530 nan 8.280 nan 0.000 0.493 179 A N 3.410 125.914 122.820 -0.526 0.000 2.601 179 A HA 0.421 4.741 4.320 -0.000 0.000 0.291 179 A C -2.410 175.010 177.584 -0.273 0.000 1.075 179 A CA -1.487 50.340 52.037 -0.351 0.000 0.671 179 A CB 0.773 19.589 19.000 -0.307 0.000 1.277 179 A HN 0.507 nan 8.150 nan 0.000 0.417 180 P HA 0.077 nan 4.420 nan 0.000 0.225 180 P C 0.070 177.271 177.300 -0.166 0.000 1.156 180 P CA 0.581 63.511 63.100 -0.283 0.000 0.787 180 P CB -0.124 31.363 31.700 -0.354 0.000 0.802 181 F N 0.877 120.839 119.950 0.020 0.000 2.602 181 F HA -0.027 4.500 4.527 -0.000 0.000 0.367 181 F C 1.482 177.338 175.800 0.093 0.000 1.126 181 F CA -0.137 57.892 58.000 0.050 0.000 1.321 181 F CB -0.438 38.541 39.000 -0.035 0.000 1.094 181 F HN -0.082 nan 8.300 nan 0.000 0.594 182 D N 4.923 125.484 120.400 0.270 0.000 2.443 182 D HA -0.011 4.629 4.640 -0.000 0.000 0.239 182 D C -1.414 174.970 176.300 0.139 0.000 1.136 182 D CA -1.287 52.819 54.000 0.176 0.000 0.879 182 D CB 1.462 42.339 40.800 0.129 0.000 1.195 182 D HN 0.196 nan 8.370 nan 0.000 0.443 183 P HA -0.093 nan 4.420 nan 0.000 0.218 183 P C 0.185 177.480 177.300 -0.008 0.000 1.149 183 P CA 1.109 64.258 63.100 0.082 0.000 0.817 183 P CB 0.446 32.277 31.700 0.219 0.000 0.785 184 D N -0.702 119.720 120.400 0.036 0.000 2.395 184 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 184 D C 0.675 176.998 176.300 0.038 0.000 1.110 184 D CA -0.048 53.971 54.000 0.031 0.000 0.835 184 D CB 0.700 41.525 40.800 0.041 0.000 0.965 184 D HN 0.283 nan 8.370 nan 0.000 0.505 185 I N 2.913 123.510 120.570 0.045 0.000 2.301 185 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 185 I C -2.298 173.841 176.117 0.037 0.000 1.046 185 I CA -1.889 59.444 61.300 0.056 0.000 1.282 185 I CB 1.070 39.123 38.000 0.087 0.000 1.409 185 I HN -0.445 nan 8.210 nan 0.000 0.484 186 P HA 0.109 nan 4.420 nan 0.000 0.265 186 P C -0.806 176.477 177.300 -0.028 0.000 1.193 186 P CA 0.254 63.377 63.100 0.038 0.000 0.765 186 P CB 0.497 32.224 31.700 0.044 0.000 0.823 187 L N 5.492 126.665 121.223 -0.082 0.000 2.330 187 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 187 L C -2.187 174.356 176.870 -0.546 0.000 1.013 187 L CA -2.530 52.053 54.840 -0.429 0.000 0.816 187 L CB 2.274 43.859 42.059 -0.790 0.000 1.287 187 L HN 0.206 nan 8.230 nan 0.000 0.435 188 P HA 0.119 nan 4.420 nan 0.000 0.287 188 P C -1.586 175.271 177.300 -0.738 0.000 1.294 188 P CA -0.328 62.456 63.100 -0.526 0.000 0.776 188 P CB 0.346 31.806 31.700 -0.400 0.000 0.889 189 W N 4.383 125.553 121.300 -0.216 0.000 2.578 189 W HA 0.616 5.276 4.660 -0.000 0.000 0.346 189 W C -0.197 176.295 176.519 -0.044 0.000 1.075 189 W CA -0.635 56.608 57.345 -0.170 0.000 1.233 189 W CB 1.364 30.752 29.460 -0.119 0.000 1.358 189 W HN 0.187 nan 8.180 nan 0.000 0.574 190 L N 2.072 123.443 121.223 0.247 0.000 2.482 190 L HA 0.446 4.786 4.340 -0.000 0.000 0.263 190 L C -1.296 175.698 176.870 0.205 0.000 0.957 190 L CA -0.509 54.494 54.840 0.272 0.000 0.836 190 L CB 2.016 44.232 42.059 0.261 0.000 1.324 190 L HN 0.345 nan 8.230 nan 0.000 0.406 191 D N 3.588 124.079 120.400 0.151 0.000 2.467 191 D HA 0.420 5.060 4.640 -0.000 0.000 0.220 191 D C 0.811 177.110 176.300 -0.001 0.000 1.103 191 D CA 0.557 54.577 54.000 0.035 0.000 0.886 191 D CB 2.000 42.820 40.800 0.033 0.000 1.025 191 D HN 0.835 nan 8.370 nan 0.000 0.514 192 A N 4.544 127.273 122.820 -0.153 0.000 1.842 192 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 192 A C 1.865 179.355 177.584 -0.156 0.000 1.206 192 A CA 1.482 53.344 52.037 -0.291 0.000 0.630 192 A CB -0.437 18.113 19.000 -0.749 0.000 0.839 192 A HN 0.684 nan 8.150 nan 0.000 0.447 193 E N -1.741 118.390 120.200 -0.114 0.000 2.049 193 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 193 E C 2.164 178.765 176.600 0.002 0.000 1.007 193 E CA 1.436 57.809 56.400 -0.045 0.000 0.809 193 E CB -0.351 29.355 29.700 0.010 0.000 0.749 193 E HN 0.775 nan 8.360 nan 0.000 0.450 194 H N 0.187 119.234 119.070 -0.037 0.000 2.395 194 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 194 H C 0.886 176.207 175.328 -0.011 0.000 1.070 194 H CA 1.282 57.330 56.048 0.001 0.000 1.356 194 H CB 0.488 30.282 29.762 0.054 0.000 1.401 194 H HN 0.134 nan 8.280 nan 0.000 0.524 195 D N -0.536 119.941 120.400 0.127 0.000 2.479 195 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 195 D C 2.148 178.388 176.300 -0.100 0.000 1.110 195 D CA 0.036 54.053 54.000 0.028 0.000 0.841 195 D CB 0.669 41.465 40.800 -0.007 0.000 1.040 195 D HN 0.152 nan 8.370 nan 0.000 0.505 196 V N 1.404 121.257 119.914 -0.102 0.000 2.270 196 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 196 V C 2.595 178.512 176.094 -0.295 0.000 1.043 196 V CA 2.270 64.476 62.300 -0.156 0.000 1.014 196 V CB -0.826 30.891 31.823 -0.176 0.000 0.645 196 V HN 0.221 nan 8.190 nan 0.000 0.447 197 G N 0.595 109.208 108.800 -0.311 0.000 2.545 197 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 197 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 197 G C -0.199 174.459 174.900 -0.404 0.000 1.218 197 G CA 1.373 46.271 45.100 -0.335 0.000 0.787 197 G HN 0.483 nan 8.290 nan 0.000 0.571 198 P HA -0.137 nan 4.420 nan 0.000 0.216 198 P C 2.273 179.248 177.300 -0.543 0.000 1.157 198 P CA 2.338 64.918 63.100 -0.867 0.000 0.880 198 P CB -0.228 30.241 31.700 -2.053 0.000 0.791 199 A N -0.672 121.905 122.820 -0.404 0.000 1.865 199 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 199 A C 2.261 179.713 177.584 -0.221 0.000 1.191 199 A CA 1.708 53.681 52.037 -0.107 0.000 0.623 199 A CB -1.730 17.320 19.000 0.084 0.000 0.826 199 A HN 0.109 nan 8.150 nan 0.000 0.444 200 L N -0.648 120.380 121.223 -0.324 0.000 2.083 200 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 200 L C 2.591 179.285 176.870 -0.295 0.000 1.083 200 L CA 0.894 55.464 54.840 -0.450 0.000 0.752 200 L CB -0.512 41.208 42.059 -0.565 0.000 0.899 200 L HN 0.398 nan 8.230 nan 0.000 0.433 201 L N -0.699 120.436 121.223 -0.146 0.000 2.017 201 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 201 L C 2.698 179.601 176.870 0.056 0.000 1.073 201 L CA 1.178 56.025 54.840 0.011 0.000 0.745 201 L CB -0.372 41.651 42.059 -0.060 0.000 0.894 201 L HN 0.303 nan 8.230 nan 0.000 0.432 202 Q N 0.545 120.343 119.800 -0.004 0.000 2.124 202 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 202 Q C 1.991 178.051 176.000 0.100 0.000 0.977 202 Q CA 1.697 57.549 55.803 0.082 0.000 0.850 202 Q CB -0.211 28.595 28.738 0.114 0.000 0.901 202 Q HN 0.477 nan 8.270 nan 0.000 0.429 203 I N -0.596 119.926 120.570 -0.081 0.000 2.179 203 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 203 I C 1.604 177.795 176.117 0.124 0.000 1.088 203 I CA 0.974 62.185 61.300 -0.149 0.000 1.357 203 I CB -0.346 37.324 38.000 -0.549 0.000 1.051 203 I HN 0.156 nan 8.210 nan 0.000 0.409 204 F N 1.215 121.199 119.950 0.057 0.000 2.095 204 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 204 F C 2.559 178.487 175.800 0.213 0.000 1.104 204 F CA 1.497 59.581 58.000 0.139 0.000 1.232 204 F CB -0.792 38.206 39.000 -0.004 0.000 0.987 204 F HN -0.072 nan 8.300 nan 0.000 0.475 205 K N 0.080 120.693 120.400 0.355 0.000 2.103 205 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 205 K C 1.646 178.397 176.600 0.252 0.000 1.048 205 K CA 1.754 58.200 56.287 0.264 0.000 0.930 205 K CB -0.162 32.461 32.500 0.206 0.000 0.716 205 K HN 0.109 nan 8.250 nan 0.000 0.444 206 D N -0.424 120.160 120.400 0.307 0.000 2.178 206 D HA 0.011 4.651 4.640 -0.000 0.000 0.202 206 D C 0.843 177.287 176.300 0.239 0.000 0.974 206 D CA 1.254 55.427 54.000 0.289 0.000 0.841 206 D CB -0.065 41.023 40.800 0.481 0.000 0.953 206 D HN 0.441 nan 8.370 nan 0.000 0.478 207 G N 0.329 109.340 108.800 0.353 0.000 2.781 207 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.683 207 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.683 207 G C -1.975 172.918 174.900 -0.012 0.000 1.390 207 G CA -0.215 45.015 45.100 0.216 0.000 0.850 207 G HN -0.023 nan 8.290 nan 0.000 0.557 208 P HA -0.104 nan 4.420 nan 0.000 0.226 208 P C 1.671 178.895 177.300 -0.126 0.000 1.153 208 P CA 1.654 64.528 63.100 -0.378 0.000 0.777 208 P CB 0.029 31.508 31.700 -0.370 0.000 0.794 209 Q N 0.636 120.381 119.800 -0.092 0.000 2.364 209 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 209 Q C 1.729 177.650 176.000 -0.131 0.000 0.977 209 Q CA 1.445 57.201 55.803 -0.077 0.000 0.885 209 Q CB -0.435 28.270 28.738 -0.055 0.000 0.941 209 Q HN 0.209 nan 8.270 nan 0.000 0.464 210 K N -0.002 120.271 120.400 -0.213 0.000 2.367 210 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 210 K C 0.659 176.846 176.600 -0.688 0.000 1.132 210 K CA 0.544 56.519 56.287 -0.520 0.000 0.941 210 K CB -0.056 32.010 32.500 -0.723 0.000 1.052 210 K HN 0.243 nan 8.250 nan 0.000 0.507 211 W N 1.298 122.597 121.300 -0.000 0.000 3.008 211 W HA 0.364 5.024 4.660 0.000 0.000 0.355 211 W C 0.004 176.664 176.519 0.235 0.000 1.095 211 W CA -0.898 56.495 57.345 0.081 0.000 1.738 211 W CB 0.101 29.619 29.460 0.097 0.000 1.091 211 W HN -0.072 nan 8.180 nan 0.000 0.574 212 N N 1.285 120.141 118.700 0.259 0.000 2.374 212 N HA 0.158 4.898 4.740 -0.000 0.000 0.269 212 N C 1.156 176.789 175.510 0.204 0.000 1.310 212 N CA 1.984 55.135 53.050 0.168 0.000 0.877 212 N CB 0.498 39.015 38.487 0.049 0.000 1.096 212 N HN 0.328 nan 8.380 nan 0.000 0.484 213 G N 2.492 111.408 108.800 0.193 0.000 2.241 213 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 213 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 213 G C 0.101 175.141 174.900 0.235 0.000 0.998 213 G CA 0.094 45.309 45.100 0.191 0.000 0.621 213 G HN 0.763 nan 8.290 nan 0.000 0.519 214 H N 1.024 120.266 119.070 0.285 0.000 2.790 214 H HA 0.361 4.917 4.556 -0.000 0.000 0.358 214 H C 0.719 176.263 175.328 0.361 0.000 1.103 214 H CA 0.275 56.516 56.048 0.322 0.000 1.426 214 H CB 0.506 30.549 29.762 0.469 0.000 1.424 214 H HN 0.272 nan 8.280 nan 0.000 0.599 215 R N 2.597 123.344 120.500 0.411 0.000 2.338 215 R HA 0.458 4.798 4.340 -0.000 0.000 0.317 215 R C -0.358 176.148 176.300 0.344 0.000 0.968 215 R CA -0.555 55.779 56.100 0.391 0.000 0.849 215 R CB 1.183 31.550 30.300 0.111 0.000 1.128 215 R HN 0.455 nan 8.270 nan 0.000 0.448 216 I N 1.854 122.608 120.570 0.305 0.000 2.466 216 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 216 I C -0.060 176.034 176.117 -0.038 0.000 1.026 216 I CA -0.898 60.456 61.300 0.091 0.000 1.078 216 I CB 2.135 40.026 38.000 -0.181 0.000 1.249 216 I HN 0.608 nan 8.210 nan 0.000 0.429 217 A N 7.573 130.205 122.820 -0.314 0.000 2.350 217 A HA 0.443 4.763 4.320 -0.000 0.000 0.293 217 A C -0.037 177.304 177.584 -0.405 0.000 1.231 217 A CA -0.258 51.341 52.037 -0.729 0.000 0.883 217 A CB -0.055 18.182 19.000 -1.272 0.000 1.133 217 A HN 0.764 nan 8.150 nan 0.000 0.533 218 L N 3.616 124.699 121.223 -0.233 0.000 2.395 218 L HA 0.229 4.569 4.340 -0.000 0.000 0.268 218 L C 0.575 177.377 176.870 -0.113 0.000 1.223 218 L CA 0.180 54.920 54.840 -0.167 0.000 1.093 218 L CB -0.232 41.827 42.059 0.001 0.000 1.349 218 L HN 0.768 nan 8.230 nan 0.000 0.427 219 T N 0.125 114.478 114.554 -0.335 0.000 3.032 219 T HA 0.405 4.755 4.350 -0.000 0.000 0.312 219 T C 0.010 174.406 174.700 -0.506 0.000 1.078 219 T CA -0.347 61.635 62.100 -0.197 0.000 1.028 219 T CB 0.831 69.649 68.868 -0.084 0.000 1.091 219 T HN 0.201 nan 8.240 nan 0.000 0.457 220 F N 2.433 122.233 119.950 -0.250 0.000 2.678 220 F HA 0.408 4.935 4.527 -0.000 0.000 0.305 220 F C 1.014 176.350 175.800 -0.773 0.000 1.090 220 F CA -0.478 57.145 58.000 -0.629 0.000 1.272 220 F CB 0.621 39.144 39.000 -0.795 0.000 1.060 220 F HN 0.741 nan 8.300 nan 0.000 0.576 221 E N -0.560 119.517 120.200 -0.204 0.000 2.400 221 E HA 0.353 4.703 4.350 -0.000 0.000 0.285 221 E C -1.273 175.365 176.600 0.063 0.000 1.005 221 E CA -0.936 55.403 56.400 -0.103 0.000 0.816 221 E CB 1.478 31.174 29.700 -0.008 0.000 1.220 221 E HN -0.040 nan 8.360 nan 0.000 0.426 222 T N 1.557 116.150 114.554 0.065 0.000 2.772 222 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 222 T C -0.213 174.590 174.700 0.172 0.000 0.994 222 T CA -0.689 61.476 62.100 0.109 0.000 0.951 222 T CB 0.378 69.263 68.868 0.028 0.000 0.933 222 T HN 0.417 nan 8.240 nan 0.000 0.447 223 L N 2.960 124.386 121.223 0.339 0.000 2.386 223 L HA 0.613 4.952 4.340 -0.000 0.000 0.271 223 L C 0.680 177.713 176.870 0.270 0.000 0.993 223 L CA -1.120 53.853 54.840 0.223 0.000 0.819 223 L CB 2.471 44.544 42.059 0.023 0.000 1.294 223 L HN 0.911 nan 8.230 nan 0.000 0.414 224 S N 1.355 117.128 115.700 0.121 0.000 2.614 224 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 224 S C -2.078 172.551 174.600 0.049 0.000 1.303 224 S CA -1.038 57.203 58.200 0.069 0.000 1.000 224 S CB 1.319 64.533 63.200 0.023 0.000 0.935 224 S HN 0.392 nan 8.310 nan 0.000 0.551 225 P HA -0.074 nan 4.420 nan 0.000 0.216 225 P C 1.531 178.728 177.300 -0.172 0.000 1.150 225 P CA 0.673 63.616 63.100 -0.261 0.000 0.837 225 P CB -0.096 30.786 31.700 -1.363 0.000 0.786 226 V N -0.358 119.474 119.914 -0.137 0.000 2.407 226 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 226 V C 2.346 178.447 176.094 0.012 0.000 1.055 226 V CA 1.881 64.181 62.300 0.001 0.000 1.049 226 V CB -1.199 30.639 31.823 0.025 0.000 0.662 226 V HN 0.214 nan 8.190 nan 0.000 0.455 227 Q N -0.854 118.945 119.800 -0.001 0.000 2.187 227 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 227 Q C 2.296 178.269 176.000 -0.046 0.000 0.957 227 Q CA 1.190 56.987 55.803 -0.010 0.000 0.857 227 Q CB -0.171 28.567 28.738 0.001 0.000 0.929 227 Q HN 0.529 nan 8.270 nan 0.000 0.453 228 V N 0.223 120.099 119.914 -0.064 0.000 2.407 228 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 228 V C 2.188 178.215 176.094 -0.111 0.000 1.055 228 V CA 1.451 63.645 62.300 -0.176 0.000 1.049 228 V CB -0.444 31.244 31.823 -0.224 0.000 0.662 228 V HN 0.517 nan 8.190 nan 0.000 0.455 229 C N 0.025 119.304 119.300 -0.034 0.000 2.466 229 C HA 0.024 4.484 4.460 -0.000 0.000 0.278 229 C C 3.085 178.073 174.990 -0.002 0.000 1.288 229 C CA 0.538 59.538 59.018 -0.029 0.000 1.722 229 C CB -1.230 26.551 27.740 0.068 0.000 2.017 229 C HN 0.623 nan 8.230 nan 0.000 0.488 230 A N 0.759 123.577 122.820 -0.003 0.000 1.940 230 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 230 A C 2.357 179.921 177.584 -0.032 0.000 1.176 230 A CA 2.117 54.149 52.037 -0.009 0.000 0.631 230 A CB -0.862 18.133 19.000 -0.008 0.000 0.814 230 A HN 0.572 nan 8.150 nan 0.000 0.446 231 A N -1.326 121.461 122.820 -0.054 0.000 1.902 231 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 231 A C 1.951 179.434 177.584 -0.167 0.000 1.181 231 A CA 1.555 53.525 52.037 -0.112 0.000 0.623 231 A CB -0.725 18.186 19.000 -0.148 0.000 0.818 231 A HN 0.465 nan 8.150 nan 0.000 0.443 232 F N -0.033 119.729 119.950 -0.314 0.000 2.234 232 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 232 F C 2.910 178.555 175.800 -0.258 0.000 1.087 232 F CA 1.378 59.144 58.000 -0.390 0.000 1.340 232 F CB -0.221 38.426 39.000 -0.588 0.000 1.031 232 F HN 0.272 nan 8.300 nan 0.000 0.500 233 S N 0.070 115.766 115.700 -0.007 0.000 2.355 233 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 233 S C 2.294 176.881 174.600 -0.022 0.000 1.031 233 S CA 1.151 59.351 58.200 -0.000 0.000 0.993 233 S CB -0.114 63.092 63.200 0.010 0.000 0.859 233 S HN 0.301 nan 8.310 nan 0.000 0.453 234 R N 0.734 121.205 120.500 -0.049 0.000 2.096 234 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 234 R C 2.620 178.875 176.300 -0.074 0.000 1.127 234 R CA 1.232 57.300 56.100 -0.055 0.000 0.968 234 R CB -0.613 29.646 30.300 -0.067 0.000 0.861 234 R HN 0.499 nan 8.270 nan 0.000 0.440 235 A N 1.198 123.940 122.820 -0.130 0.000 1.902 235 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 235 A C 1.932 179.467 177.584 -0.080 0.000 1.181 235 A CA 1.252 53.191 52.037 -0.162 0.000 0.623 235 A CB -0.224 18.577 19.000 -0.331 0.000 0.818 235 A HN 0.212 nan 8.150 nan 0.000 0.443 236 L N -1.453 119.751 121.223 -0.032 0.000 2.693 236 L HA 0.260 4.600 4.340 -0.000 0.000 0.235 236 L C 0.690 177.623 176.870 0.105 0.000 1.127 236 L CA 0.239 55.132 54.840 0.089 0.000 0.914 236 L CB -0.457 41.703 42.059 0.168 0.000 1.193 236 L HN 0.601 nan 8.230 nan 0.000 0.502 237 N N 1.783 120.515 118.700 0.053 0.000 2.714 237 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 237 N C -0.551 175.010 175.510 0.084 0.000 1.024 237 N CA 0.082 53.164 53.050 0.054 0.000 0.726 237 N CB -0.059 38.458 38.487 0.050 0.000 0.908 237 N HN 0.328 nan 8.380 nan 0.000 0.542 238 R N 0.529 121.087 120.500 0.096 0.000 2.855 238 R HA 0.369 4.709 4.340 -0.000 0.000 0.266 238 R C -0.449 175.913 176.300 0.103 0.000 1.034 238 R CA -0.823 55.354 56.100 0.128 0.000 0.944 238 R CB 1.109 31.558 30.300 0.249 0.000 1.219 238 R HN 0.271 nan 8.270 nan 0.000 0.474 239 R N 1.177 121.735 120.500 0.097 0.000 2.202 239 R HA 0.351 4.691 4.340 -0.000 0.000 0.334 239 R C -1.098 175.265 176.300 0.103 0.000 1.036 239 R CA -0.216 55.928 56.100 0.073 0.000 0.878 239 R CB 0.628 30.954 30.300 0.044 0.000 1.067 239 R HN 0.268 nan 8.270 nan 0.000 0.457 240 V N 4.430 124.391 119.914 0.078 0.000 2.444 240 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 240 V C -0.367 175.758 176.094 0.050 0.000 1.022 240 V CA -0.626 61.715 62.300 0.068 0.000 0.850 240 V CB 1.920 33.740 31.823 -0.004 0.000 0.992 240 V HN 0.830 nan 8.190 nan 0.000 0.426 241 T N 4.088 118.671 114.554 0.047 0.000 2.863 241 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 241 T C -1.236 173.487 174.700 0.039 0.000 1.009 241 T CA -0.400 61.724 62.100 0.041 0.000 0.989 241 T CB 1.588 70.459 68.868 0.005 0.000 1.004 241 T HN 0.507 nan 8.240 nan 0.000 0.455 242 Y N 2.428 122.695 120.300 -0.055 0.000 2.320 242 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 242 Y C -0.904 174.891 175.900 -0.175 0.000 1.055 242 Y CA -0.821 57.214 58.100 -0.110 0.000 1.143 242 Y CB 0.854 39.285 38.460 -0.049 0.000 1.193 242 Y HN 0.358 nan 8.280 nan 0.000 0.477 243 V N 7.195 126.488 119.914 -1.037 0.000 2.380 243 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 243 V C -0.502 175.069 176.094 -0.873 0.000 1.015 243 V CA -0.944 60.928 62.300 -0.714 0.000 0.834 243 V CB 1.314 32.870 31.823 -0.445 0.000 1.009 243 V HN 0.761 nan 8.190 nan 0.000 0.428 244 Q N 4.393 123.852 119.800 -0.567 0.000 2.281 244 Q HA 0.454 4.794 4.340 -0.000 0.000 0.267 244 Q C -0.600 175.282 176.000 -0.196 0.000 1.053 244 Q CA -0.213 55.402 55.803 -0.313 0.000 0.905 244 Q CB 1.313 30.046 28.738 -0.009 0.000 1.195 244 Q HN 0.765 nan 8.270 nan 0.000 0.398 245 V N 2.202 121.998 119.914 -0.196 0.000 2.715 245 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 245 V C -2.366 173.648 176.094 -0.134 0.000 1.054 245 V CA -2.124 60.094 62.300 -0.138 0.000 0.928 245 V CB 1.464 33.211 31.823 -0.127 0.000 1.007 245 V HN 0.661 nan 8.190 nan 0.000 0.437 246 P HA -0.029 nan 4.420 nan 0.000 0.216 246 P C 0.057 177.280 177.300 -0.129 0.000 1.150 246 P CA 1.490 64.523 63.100 -0.111 0.000 0.837 246 P CB 0.161 31.806 31.700 -0.092 0.000 0.786 247 K N -1.103 119.219 120.400 -0.130 0.000 2.375 247 K HA 0.388 4.708 4.320 -0.000 0.000 0.249 247 K C -1.011 175.499 176.600 -0.150 0.000 0.942 247 K CA -1.086 55.119 56.287 -0.138 0.000 0.806 247 K CB 2.718 35.149 32.500 -0.114 0.000 1.227 247 K HN -0.389 nan 8.250 nan 0.000 0.430 248 V N 2.801 122.615 119.914 -0.167 0.000 2.485 248 V HA -0.036 4.084 4.120 -0.000 0.000 0.287 248 V C 0.167 176.188 176.094 -0.121 0.000 1.022 248 V CA 0.139 62.340 62.300 -0.164 0.000 1.067 248 V CB 0.008 31.712 31.823 -0.197 0.000 0.967 248 V HN 0.680 nan 8.190 nan 0.000 0.479 249 E N 5.530 125.676 120.200 -0.091 0.000 2.081 249 E HA 0.203 4.553 4.350 -0.000 0.000 0.270 249 E C -0.400 176.181 176.600 -0.033 0.000 1.180 249 E CA 0.004 56.363 56.400 -0.068 0.000 0.926 249 E CB 0.357 30.015 29.700 -0.069 0.000 1.035 249 E HN 0.591 nan 8.360 nan 0.000 0.418 250 I N 4.207 124.751 120.570 -0.044 0.000 2.224 250 I HA 0.012 4.182 4.170 -0.000 0.000 0.293 250 I C 0.990 177.114 176.117 0.011 0.000 1.155 250 I CA -0.082 61.205 61.300 -0.021 0.000 1.297 250 I CB 0.034 37.999 38.000 -0.058 0.000 1.487 250 I HN 0.303 nan 8.210 nan 0.000 0.564 251 K N 3.058 123.486 120.400 0.047 0.000 2.525 251 K HA 0.151 4.471 4.320 -0.000 0.000 0.192 251 K C 0.013 176.660 176.600 0.080 0.000 1.029 251 K CA 0.362 56.684 56.287 0.058 0.000 1.029 251 K CB 0.158 32.703 32.500 0.075 0.000 0.814 251 K HN 0.366 nan 8.250 nan 0.000 0.503 252 V N 0.106 120.073 119.914 0.088 0.000 3.206 252 V HA 0.109 4.229 4.120 -0.000 0.000 0.305 252 V C -0.721 175.412 176.094 0.066 0.000 1.257 252 V CA -1.345 61.013 62.300 0.095 0.000 1.057 252 V CB 2.057 33.972 31.823 0.154 0.000 1.075 252 V HN 0.112 nan 8.190 nan 0.000 0.443 253 N N 1.844 120.579 118.700 0.058 0.000 2.520 253 N HA 0.647 5.387 4.740 -0.000 0.000 0.273 253 N C -0.815 174.726 175.510 0.052 0.000 1.155 253 N CA -0.229 52.847 53.050 0.043 0.000 0.967 253 N CB 0.969 39.478 38.487 0.037 0.000 1.092 253 N HN 0.661 nan 8.380 nan 0.000 0.457 254 I N -1.312 119.290 120.570 0.053 0.000 3.074 254 I HA 0.611 4.781 4.170 -0.000 0.000 0.310 254 I C -2.551 173.612 176.117 0.075 0.000 1.153 254 I CA -2.425 58.929 61.300 0.089 0.000 0.993 254 I CB 1.825 39.915 38.000 0.149 0.000 1.237 254 I HN 0.289 nan 8.210 nan 0.000 0.443 255 P HA 0.111 nan 4.420 nan 0.000 0.272 255 P C 0.970 178.312 177.300 0.070 0.000 1.223 255 P CA -0.351 62.792 63.100 0.071 0.000 0.784 255 P CB 1.662 33.402 31.700 0.066 0.000 0.923 256 V N 2.213 122.151 119.914 0.040 0.000 2.453 256 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 256 V C 2.656 178.770 176.094 0.033 0.000 1.068 256 V CA 2.553 64.868 62.300 0.024 0.000 1.070 256 V CB -1.578 30.253 31.823 0.014 0.000 0.664 256 V HN 0.869 nan 8.190 nan 0.000 0.461 257 G N -1.342 107.492 108.800 0.056 0.000 2.421 257 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 257 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 257 G C 1.558 176.531 174.900 0.122 0.000 1.171 257 G CA 1.058 46.200 45.100 0.068 0.000 0.775 257 G HN 0.506 nan 8.290 nan 0.000 0.543 258 Y N 1.524 121.814 120.300 -0.017 0.000 2.242 258 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 258 Y C 2.817 178.698 175.900 -0.032 0.000 1.137 258 Y CA 1.378 59.467 58.100 -0.019 0.000 1.181 258 Y CB -0.514 37.942 38.460 -0.007 0.000 0.989 258 Y HN 0.186 nan 8.280 nan 0.000 0.527 259 R N 0.448 120.907 120.500 -0.068 0.000 2.083 259 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 259 R C 2.135 178.348 176.300 -0.145 0.000 1.137 259 R CA 2.137 58.135 56.100 -0.169 0.000 0.951 259 R CB -0.266 29.983 30.300 -0.085 0.000 0.851 259 R HN 0.440 nan 8.270 nan 0.000 0.434 260 E N -0.193 119.964 120.200 -0.072 0.000 2.085 260 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 260 E C 2.024 178.567 176.600 -0.095 0.000 0.994 260 E CA 1.565 57.925 56.400 -0.066 0.000 0.801 260 E CB -0.019 29.664 29.700 -0.029 0.000 0.743 260 E HN 0.333 nan 8.360 nan 0.000 0.453 261 Q N 0.872 120.624 119.800 -0.080 0.000 2.084 261 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 261 Q C 1.990 177.873 176.000 -0.195 0.000 0.978 261 Q CA 1.355 57.086 55.803 -0.120 0.000 0.844 261 Q CB -0.117 28.636 28.738 0.026 0.000 0.898 261 Q HN 0.278 nan 8.270 nan 0.000 0.426 262 L N 0.074 121.145 121.223 -0.253 0.000 2.056 262 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 262 L C 2.340 179.081 176.870 -0.215 0.000 1.078 262 L CA 1.541 56.210 54.840 -0.284 0.000 0.749 262 L CB -0.538 41.276 42.059 -0.410 0.000 0.901 262 L HN 0.319 nan 8.230 nan 0.000 0.433 263 E N 0.280 120.371 120.200 -0.181 0.000 2.204 263 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 263 E C 2.239 178.760 176.600 -0.131 0.000 0.990 263 E CA 1.069 57.385 56.400 -0.141 0.000 0.821 263 E CB -0.101 29.533 29.700 -0.110 0.000 0.750 263 E HN 0.517 nan 8.360 nan 0.000 0.477 264 A N 0.991 123.723 122.820 -0.146 0.000 1.897 264 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 264 A C 2.126 179.605 177.584 -0.176 0.000 1.181 264 A CA 0.726 52.672 52.037 -0.151 0.000 0.620 264 A CB -0.375 18.521 19.000 -0.174 0.000 0.821 264 A HN 0.086 nan 8.150 nan 0.000 0.443 265 I N 0.904 121.372 120.570 -0.171 0.000 2.163 265 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 265 I C 2.589 178.689 176.117 -0.028 0.000 1.085 265 I CA 1.940 63.228 61.300 -0.020 0.000 1.347 265 I CB -0.388 37.571 38.000 -0.068 0.000 1.044 265 I HN 0.597 nan 8.210 nan 0.000 0.408 266 E N 0.247 120.360 120.200 -0.146 0.000 2.160 266 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 266 E C 2.113 178.630 176.600 -0.140 0.000 0.991 266 E CA 1.577 57.877 56.400 -0.166 0.000 0.810 266 E CB -0.516 29.081 29.700 -0.172 0.000 0.742 266 E HN 0.378 nan 8.360 nan 0.000 0.466 267 V N 1.347 121.186 119.914 -0.125 0.000 2.407 267 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 267 V C 2.408 178.458 176.094 -0.073 0.000 1.041 267 V CA 1.157 63.405 62.300 -0.086 0.000 1.040 267 V CB 0.007 31.816 31.823 -0.024 0.000 0.671 267 V HN 0.160 nan 8.190 nan 0.000 0.455 268 V N -0.681 119.091 119.914 -0.238 0.000 2.379 268 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 268 V C 2.065 177.702 176.094 -0.761 0.000 1.044 268 V CA 2.098 64.050 62.300 -0.580 0.000 1.036 268 V CB -0.581 30.643 31.823 -0.998 0.000 0.664 268 V HN 0.475 nan 8.190 nan 0.000 0.453 269 F N 0.418 120.236 119.950 -0.219 0.000 2.437 269 F HA 0.314 4.841 4.527 -0.000 0.000 0.288 269 F C 2.328 178.031 175.800 -0.162 0.000 1.085 269 F CA 0.833 58.739 58.000 -0.156 0.000 1.430 269 F CB -1.142 37.774 39.000 -0.140 0.000 1.120 269 F HN 0.122 nan 8.300 nan 0.000 0.556 270 G N 0.042 108.808 108.800 -0.057 0.000 2.434 270 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 270 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 270 G C 1.507 176.334 174.900 -0.122 0.000 1.202 270 G CA 0.740 45.781 45.100 -0.098 0.000 0.788 270 G HN 0.295 nan 8.290 nan 0.000 0.539 271 E N -0.187 119.896 120.200 -0.195 0.000 2.008 271 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 271 E C 2.259 178.647 176.600 -0.354 0.000 0.986 271 E CA 0.898 57.108 56.400 -0.318 0.000 0.807 271 E CB -0.179 29.224 29.700 -0.494 0.000 0.766 271 E HN 0.476 nan 8.360 nan 0.000 0.450 272 H N 0.252 119.242 119.070 -0.133 0.000 2.551 272 H HA 0.124 4.680 4.556 -0.000 0.000 0.266 272 H C 0.201 175.418 175.328 -0.185 0.000 0.977 272 H CA 0.515 56.482 56.048 -0.136 0.000 1.163 272 H CB 0.451 30.068 29.762 -0.242 0.000 1.381 272 H HN 0.035 nan 8.280 nan 0.000 0.581 273 K N -0.220 120.120 120.400 -0.100 0.000 3.071 273 K HA -0.132 4.188 4.320 -0.000 0.000 0.265 273 K C 0.136 176.644 176.600 -0.152 0.000 1.060 273 K CA 0.621 56.880 56.287 -0.046 0.000 0.767 273 K CB -2.051 30.463 32.500 0.023 0.000 1.241 273 K HN 0.423 nan 8.250 nan 0.000 0.486 274 A N 0.921 123.457 122.820 -0.474 0.000 2.371 274 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 274 A C -1.915 175.507 177.584 -0.270 0.000 1.089 274 A CA -0.964 50.608 52.037 -0.776 0.000 0.794 274 A CB 0.207 18.167 19.000 -1.733 0.000 1.029 274 A HN -0.020 nan 8.150 nan 0.000 0.488 275 P HA 0.074 nan 4.420 nan 0.000 0.269 275 P C 0.197 177.698 177.300 0.335 0.000 1.215 275 P CA 0.009 63.199 63.100 0.151 0.000 0.780 275 P CB 0.296 32.079 31.700 0.139 0.000 0.898 276 Y N 1.881 122.309 120.300 0.213 0.000 2.114 276 Y HA -0.025 4.525 4.550 -0.000 0.000 0.284 276 Y C 0.614 176.513 175.900 -0.003 0.000 1.143 276 Y CA 1.621 59.813 58.100 0.153 0.000 1.135 276 Y CB -0.171 38.040 38.460 -0.415 0.000 0.980 276 Y HN 0.164 nan 8.280 nan 0.000 0.499 277 F N 2.555 122.603 119.950 0.163 0.000 2.291 277 F HA 0.337 4.864 4.527 0.000 0.000 0.368 277 F C -1.644 174.135 175.800 -0.035 0.000 1.085 277 F CA -3.616 54.392 58.000 0.013 0.000 1.165 277 F CB 0.569 39.561 39.000 -0.013 0.000 1.429 277 F HN 0.008 nan 8.300 nan 0.000 0.503 278 P HA -0.055 nan 4.420 nan 0.000 0.242 278 P C 0.104 176.997 177.300 -0.678 0.000 1.197 278 P CA 0.478 63.439 63.100 -0.231 0.000 0.765 278 P CB 0.312 31.917 31.700 -0.158 0.000 0.936 279 L N 1.355 122.236 121.223 -0.570 0.000 2.410 279 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 279 L C -1.034 175.623 176.870 -0.356 0.000 1.152 279 L CA -1.429 53.022 54.840 -0.649 0.000 0.855 279 L CB -0.398 41.324 42.059 -0.562 0.000 1.129 279 L HN -0.185 nan 8.230 nan 0.000 0.463 280 P HA -0.240 nan 4.420 nan 0.000 0.217 280 P C 1.020 178.232 177.300 -0.147 0.000 1.151 280 P CA 1.419 64.434 63.100 -0.142 0.000 0.849 280 P CB 0.090 31.738 31.700 -0.087 0.000 0.787 281 E N -2.034 117.993 120.200 -0.288 0.000 2.418 281 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 281 E C 0.752 177.232 176.600 -0.200 0.000 1.026 281 E CA 0.856 57.069 56.400 -0.311 0.000 0.862 281 E CB -0.603 28.794 29.700 -0.506 0.000 0.799 281 E HN 0.243 nan 8.360 nan 0.000 0.518 282 F N 1.015 120.886 119.950 -0.132 0.000 2.706 282 F HA 0.339 4.866 4.527 -0.000 0.000 0.308 282 F C 0.851 176.645 175.800 -0.011 0.000 1.095 282 F CA -0.634 57.308 58.000 -0.096 0.000 1.244 282 F CB 0.497 39.406 39.000 -0.151 0.000 1.063 282 F HN -0.172 nan 8.300 nan 0.000 0.582 317 V N 0.764 120.688 119.914 0.017 0.000 2.794 317 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 317 V C 1.805 177.832 176.094 -0.112 0.000 1.103 317 V CA 2.725 65.016 62.300 -0.016 0.000 1.125 317 V CB -0.567 31.258 31.823 0.004 0.000 0.702 317 V HN 0.924 nan 8.190 nan 0.000 0.494 318 T N -4.880 109.600 114.554 -0.122 0.000 3.044 318 T HA -0.014 4.336 4.350 -0.000 0.000 0.250 318 T C 1.389 175.962 174.700 -0.211 0.000 1.081 318 T CA 0.514 62.478 62.100 -0.227 0.000 1.040 318 T CB -0.189 68.528 68.868 -0.251 0.000 0.962 318 T HN 0.437 nan 8.240 nan 0.000 0.506 319 D N 2.457 122.795 120.400 -0.103 0.000 2.127 319 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 319 D C 2.097 178.368 176.300 -0.048 0.000 1.000 319 D CA 1.588 55.558 54.000 -0.050 0.000 0.839 319 D CB -0.238 40.564 40.800 0.003 0.000 0.955 319 D HN 0.597 nan 8.370 nan 0.000 0.446 320 E N 0.701 120.876 120.200 -0.041 0.000 2.058 320 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 320 E C 2.171 178.706 176.600 -0.109 0.000 0.997 320 E CA 1.115 57.508 56.400 -0.011 0.000 0.801 320 E CB -0.156 29.553 29.700 0.015 0.000 0.746 320 E HN 0.223 nan 8.360 nan 0.000 0.450 321 A N 1.704 124.347 122.820 -0.293 0.000 1.883 321 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 321 A C 2.125 179.548 177.584 -0.268 0.000 1.186 321 A CA 1.597 53.325 52.037 -0.515 0.000 0.624 321 A CB -0.528 17.793 19.000 -1.132 0.000 0.822 321 A HN 0.104 nan 8.150 nan 0.000 0.444 322 R N -0.762 119.602 120.500 -0.227 0.000 2.096 322 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 322 R C 2.329 178.735 176.300 0.177 0.000 1.127 322 R CA 1.637 57.774 56.100 0.062 0.000 0.968 322 R CB -0.241 30.056 30.300 -0.004 0.000 0.861 322 R HN 0.576 nan 8.270 nan 0.000 0.440 323 K N 0.766 121.235 120.400 0.114 0.000 2.217 323 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 323 K C 1.895 178.616 176.600 0.201 0.000 1.051 323 K CA 0.766 57.142 56.287 0.149 0.000 0.952 323 K CB 0.128 32.707 32.500 0.130 0.000 0.736 323 K HN 0.126 nan 8.250 nan 0.000 0.453 324 L N -0.707 120.639 121.223 0.206 0.000 2.179 324 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 324 L C 0.787 177.906 176.870 0.415 0.000 1.096 324 L CA 0.312 55.297 54.840 0.242 0.000 0.779 324 L CB 0.126 42.242 42.059 0.096 0.000 0.922 324 L HN 0.335 nan 8.230 nan 0.000 0.443 325 W N -0.221 121.238 121.300 0.265 0.000 2.916 325 W HA 0.161 4.821 4.660 -0.000 0.000 0.317 325 W C -0.098 176.676 176.519 0.424 0.000 1.047 325 W CA -0.611 56.908 57.345 0.290 0.000 1.234 325 W CB 1.261 30.883 29.460 0.270 0.000 1.143 325 W HN -0.108 nan 8.180 nan 0.000 0.372 326 S N 2.079 117.723 115.700 -0.092 0.000 2.622 326 S HA 0.212 4.682 4.470 -0.000 0.000 0.236 326 S C 0.825 175.068 174.600 -0.596 0.000 0.956 326 S CA 0.312 58.467 58.200 -0.075 0.000 0.971 326 S CB 0.561 63.776 63.200 0.024 0.000 0.782 326 S HN 0.588 nan 8.310 nan 0.000 0.468 327 G N 2.278 110.129 108.800 -1.581 0.000 3.820 327 G HA2 0.296 4.256 3.960 -0.000 0.000 0.293 327 G HA3 0.296 4.256 3.960 -0.000 0.000 0.293 327 G C 0.302 174.695 174.900 -0.846 0.000 1.152 327 G CA -1.016 43.240 45.100 -1.407 0.000 0.921 327 G HN 0.612 nan 8.290 nan 0.000 0.544 328 W N 0.033 120.864 121.300 -0.781 0.000 2.150 328 W HA 0.546 5.206 4.660 -0.000 0.000 0.341 328 W C -0.201 176.141 176.519 -0.295 0.000 1.276 328 W CA -1.415 55.648 57.345 -0.472 0.000 1.238 328 W CB 0.522 29.593 29.460 -0.649 0.000 1.128 328 W HN 0.038 nan 8.180 nan 0.000 0.581 329 R N 2.705 123.124 120.500 -0.134 0.000 2.295 329 R HA 0.153 4.493 4.340 -0.000 0.000 0.324 329 R C -0.271 176.048 176.300 0.032 0.000 0.968 329 R CA -0.424 55.481 56.100 -0.326 0.000 0.837 329 R CB 0.666 30.495 30.300 -0.786 0.000 1.133 329 R HN 0.537 nan 8.270 nan 0.000 0.450 330 D N 3.600 124.033 120.400 0.056 0.000 2.466 330 D HA 0.018 4.658 4.640 -0.000 0.000 0.262 330 D C 0.984 177.306 176.300 0.037 0.000 1.177 330 D CA -0.676 53.440 54.000 0.192 0.000 1.035 330 D CB 0.502 41.473 40.800 0.285 0.000 1.105 330 D HN 0.398 nan 8.370 nan 0.000 0.551 331 M N -0.284 119.311 119.600 -0.009 0.000 2.106 331 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 331 M C 1.818 178.012 176.300 -0.176 0.000 1.068 331 M CA 1.894 57.130 55.300 -0.107 0.000 1.100 331 M CB -0.685 31.773 32.600 -0.237 0.000 1.351 331 M HN 0.694 nan 8.290 nan 0.000 0.404 332 E N -0.547 119.554 120.200 -0.165 0.000 2.038 332 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 332 E C 1.990 178.455 176.600 -0.225 0.000 1.000 332 E CA 1.877 58.151 56.400 -0.211 0.000 0.803 332 E CB -0.309 29.303 29.700 -0.147 0.000 0.750 332 E HN 0.739 nan 8.360 nan 0.000 0.448 333 E N -0.755 119.343 120.200 -0.169 0.000 2.072 333 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 333 E C 2.054 178.548 176.600 -0.176 0.000 0.985 333 E CA 1.120 57.418 56.400 -0.170 0.000 0.801 333 E CB -0.348 29.250 29.700 -0.171 0.000 0.750 333 E HN 0.404 nan 8.360 nan 0.000 0.452 334 Y N 1.002 121.169 120.300 -0.221 0.000 2.097 334 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 334 Y C 2.118 177.876 175.900 -0.237 0.000 1.152 334 Y CA 2.103 60.092 58.100 -0.184 0.000 1.136 334 Y CB -0.839 37.532 38.460 -0.147 0.000 0.975 334 Y HN 0.122 nan 8.280 nan 0.000 0.498 335 A N 0.613 123.006 122.820 -0.712 0.000 1.933 335 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 335 A C 2.424 179.643 177.584 -0.608 0.000 1.175 335 A CA 1.766 53.156 52.037 -1.079 0.000 0.628 335 A CB -0.679 17.258 19.000 -1.772 0.000 0.814 335 A HN 0.521 nan 8.150 nan 0.000 0.444 336 R N -0.831 119.413 120.500 -0.425 0.000 2.119 336 R HA -0.025 4.315 4.340 -0.000 0.000 0.222 336 R C 0.838 177.023 176.300 -0.192 0.000 1.088 336 R CA 1.290 57.241 56.100 -0.249 0.000 0.984 336 R CB 0.086 30.266 30.300 -0.199 0.000 0.884 336 R HN 0.569 nan 8.270 nan 0.000 0.447 337 E N -0.891 119.176 120.200 -0.221 0.000 2.539 337 E HA 0.063 4.413 4.350 -0.000 0.000 0.215 337 E C 1.297 177.800 176.600 -0.162 0.000 0.965 337 E CA 0.228 56.532 56.400 -0.160 0.000 1.019 337 E CB 1.221 30.851 29.700 -0.117 0.000 1.059 337 E HN 0.077 nan 8.360 nan 0.000 0.496 338 V N -0.036 119.715 119.914 -0.271 0.000 3.058 338 V HA 0.005 4.125 4.120 -0.000 0.000 0.233 338 V C 1.747 177.709 176.094 -0.220 0.000 1.255 338 V CA 0.108 62.275 62.300 -0.221 0.000 1.267 338 V CB -0.326 31.404 31.823 -0.156 0.000 1.049 338 V HN 0.050 nan 8.190 nan 0.000 0.486 339 F N 2.925 122.502 119.950 -0.623 0.000 2.043 339 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 339 F C -0.221 175.539 175.800 -0.067 0.000 1.118 339 F CA 2.692 60.513 58.000 -0.299 0.000 1.202 339 F CB -1.636 37.170 39.000 -0.324 0.000 0.965 339 F HN 0.183 nan 8.300 nan 0.000 0.482 340 P HA -0.231 nan 4.420 nan 0.000 0.216 340 P C 2.129 179.250 177.300 -0.298 0.000 1.157 340 P CA 2.371 65.306 63.100 -0.275 0.000 0.880 340 P CB -0.149 31.422 31.700 -0.216 0.000 0.791 341 I N -0.606 119.848 120.570 -0.192 0.000 2.179 341 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 341 I C 2.297 178.341 176.117 -0.121 0.000 1.088 341 I CA 1.593 62.806 61.300 -0.146 0.000 1.357 341 I CB -0.720 37.224 38.000 -0.094 0.000 1.051 341 I HN 0.024 nan 8.210 nan 0.000 0.409 342 E N 0.587 120.732 120.200 -0.092 0.000 2.051 342 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 342 E C 2.102 178.644 176.600 -0.097 0.000 0.991 342 E CA 0.951 57.327 56.400 -0.039 0.000 0.799 342 E CB -0.127 29.606 29.700 0.055 0.000 0.748 342 E HN 0.428 nan 8.360 nan 0.000 0.449 343 E N 0.963 121.032 120.200 -0.218 0.000 2.085 343 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 343 E C 2.021 178.518 176.600 -0.173 0.000 0.994 343 E CA 0.993 57.259 56.400 -0.224 0.000 0.801 343 E CB -0.134 29.371 29.700 -0.324 0.000 0.743 343 E HN 0.356 nan 8.360 nan 0.000 0.453 344 E N 0.445 120.507 120.200 -0.230 0.000 2.017 344 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 344 E C 1.950 178.486 176.600 -0.107 0.000 0.997 344 E CA 1.084 57.365 56.400 -0.197 0.000 0.804 344 E CB -0.095 29.481 29.700 -0.208 0.000 0.757 344 E HN 0.182 nan 8.360 nan 0.000 0.448 345 A N 0.791 123.563 122.820 -0.081 0.000 2.186 345 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 345 A C 1.638 179.214 177.584 -0.013 0.000 1.159 345 A CA 1.140 53.155 52.037 -0.038 0.000 0.680 345 A CB -0.331 18.656 19.000 -0.022 0.000 0.787 345 A HN 0.249 nan 8.150 nan 0.000 0.467 346 N N -1.552 117.136 118.700 -0.019 0.000 2.299 346 N HA 0.150 4.890 4.740 -0.000 0.000 0.187 346 N C 1.228 176.745 175.510 0.011 0.000 1.099 346 N CA 1.133 54.189 53.050 0.010 0.000 0.867 346 N CB 0.832 39.323 38.487 0.007 0.000 0.974 346 N HN 0.593 nan 8.380 nan 0.000 0.477 347 G N 0.257 109.052 108.800 -0.008 0.000 2.545 347 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.195 347 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.195 347 G C 0.141 175.041 174.900 0.001 0.000 1.009 347 G CA -0.392 44.710 45.100 0.002 0.000 0.703 347 G HN 0.149 nan 8.290 nan 0.000 0.479 348 L N 1.574 122.803 121.223 0.010 0.000 2.456 348 L HA 0.389 4.729 4.340 -0.000 0.000 0.266 348 L C 1.511 178.343 176.870 -0.063 0.000 1.258 348 L CA 1.244 56.113 54.840 0.049 0.000 0.823 348 L CB 0.245 42.416 42.059 0.187 0.000 1.100 348 L HN 0.517 nan 8.230 nan 0.000 0.531 349 D N -1.850 118.523 120.400 -0.046 0.000 2.480 349 D HA -0.101 4.539 4.640 -0.000 0.000 0.276 349 D C 1.272 177.505 176.300 -0.111 0.000 1.294 349 D CA -0.125 53.804 54.000 -0.118 0.000 0.829 349 D CB -0.402 40.380 40.800 -0.031 0.000 1.242 349 D HN 0.758 nan 8.370 nan 0.000 0.513 350 W N 2.455 123.761 121.300 0.009 0.000 2.436 350 W HA -0.058 4.602 4.660 -0.000 0.000 0.261 350 W C 0.959 177.501 176.519 0.038 0.000 1.222 350 W CA 0.483 57.842 57.345 0.022 0.000 1.191 350 W CB -0.886 28.597 29.460 0.039 0.000 1.132 350 W HN -0.022 nan 8.180 nan 0.000 0.596 351 M N -0.201 119.079 119.600 -0.533 0.000 2.637 351 M HA 0.466 4.946 4.480 -0.000 0.000 0.286 351 M C -0.805 175.347 176.300 -0.247 0.000 1.246 351 M CA -0.266 54.752 55.300 -0.469 0.000 0.978 351 M CB -1.346 30.718 32.600 -0.894 0.000 1.417 351 M HN -0.033 nan 8.290 nan 0.000 0.487 352 L N 0.000 121.138 121.223 -0.142 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 352 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502