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 2vuu_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 0.000 176.006 176.000 0.011 0.000 1.003 3 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 3 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 4 Q N 1.867 121.666 119.800 -0.002 0.000 2.306 4 Q HA 0.269 4.609 4.340 -0.000 0.000 0.241 4 Q C -0.761 175.211 176.000 -0.048 0.000 0.948 4 Q CA 0.125 55.907 55.803 -0.035 0.000 0.886 4 Q CB 1.096 29.802 28.738 -0.052 0.000 1.227 4 Q HN 0.104 nan 8.270 nan 0.000 0.457 5 K N 2.262 122.592 120.400 -0.117 0.000 2.276 5 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 5 K C -0.023 176.563 176.600 -0.023 0.000 1.044 5 K CA -0.079 56.059 56.287 -0.249 0.000 0.944 5 K CB 0.920 33.209 32.500 -0.351 0.000 1.012 5 K HN 0.414 nan 8.250 nan 0.000 0.472 6 K N 0.485 121.025 120.400 0.234 0.000 2.312 6 K HA 0.406 4.726 4.320 -0.000 0.000 0.236 6 K C -0.367 176.456 176.600 0.373 0.000 1.079 6 K CA -0.775 55.647 56.287 0.225 0.000 0.900 6 K CB 1.198 33.765 32.500 0.111 0.000 1.297 6 K HN 0.313 nan 8.250 nan 0.000 0.498 7 T N 1.540 116.366 114.554 0.454 0.000 2.767 7 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 7 T C -0.186 174.589 174.700 0.126 0.000 0.963 7 T CA -0.478 61.776 62.100 0.257 0.000 1.019 7 T CB 0.124 69.075 68.868 0.139 0.000 0.923 7 T HN 0.264 nan 8.240 nan 0.000 0.468 8 I N 2.626 123.230 120.570 0.056 0.000 2.378 8 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 8 I C 0.405 176.538 176.117 0.027 0.000 0.992 8 I CA -1.136 60.144 61.300 -0.033 0.000 1.154 8 I CB 1.461 39.371 38.000 -0.151 0.000 1.315 8 I HN 0.602 nan 8.210 nan 0.000 0.448 9 A N 6.728 129.576 122.820 0.048 0.000 2.328 9 A HA 0.743 5.063 4.320 -0.000 0.000 0.284 9 A C -0.307 177.289 177.584 0.019 0.000 1.160 9 A CA -0.386 51.655 52.037 0.006 0.000 0.818 9 A CB 0.922 19.904 19.000 -0.030 0.000 1.087 9 A HN 0.706 nan 8.150 nan 0.000 0.504 10 V N 1.263 121.174 119.914 -0.006 0.000 3.049 10 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 10 V C -0.375 175.711 176.094 -0.013 0.000 1.148 10 V CA -0.310 62.007 62.300 0.028 0.000 0.990 10 V CB 1.248 33.139 31.823 0.114 0.000 1.039 10 V HN 1.598 nan 8.190 nan 0.000 0.430 11 V N 0.254 120.155 119.914 -0.023 0.000 3.113 11 V HA 0.641 4.761 4.120 -0.000 0.000 0.316 11 V C 0.690 176.791 176.094 0.013 0.000 1.125 11 V CA -0.191 62.100 62.300 -0.014 0.000 1.026 11 V CB 1.288 33.094 31.823 -0.028 0.000 1.080 11 V HN 1.605 nan 8.190 nan 0.000 0.444 12 N N -0.232 118.486 118.700 0.031 0.000 2.721 12 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 12 N C 1.250 176.796 175.510 0.060 0.000 1.072 12 N CA 0.575 53.652 53.050 0.044 0.000 0.710 12 N CB -0.546 37.956 38.487 0.024 0.000 0.993 12 N HN 1.398 nan 8.380 nan 0.000 0.547 13 A N -0.148 122.710 122.820 0.062 0.000 1.997 13 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 13 A C 2.159 179.778 177.584 0.058 0.000 1.172 13 A CA 2.433 54.508 52.037 0.063 0.000 0.645 13 A CB -0.925 18.108 19.000 0.054 0.000 0.813 13 A HN 0.818 nan 8.150 nan 0.000 0.454 14 T N -2.693 111.897 114.554 0.061 0.000 3.148 14 T HA 0.352 4.702 4.350 -0.000 0.000 0.253 14 T C 0.953 175.690 174.700 0.062 0.000 1.134 14 T CA 0.366 62.500 62.100 0.057 0.000 1.051 14 T CB -0.383 68.523 68.868 0.064 0.000 0.959 14 T HN 0.536 nan 8.240 nan 0.000 0.525 15 G N 0.702 109.544 108.800 0.070 0.000 2.527 15 G HA2 0.319 4.279 3.960 -0.000 0.000 0.248 15 G HA3 0.319 4.279 3.960 -0.000 0.000 0.248 15 G C 0.690 175.635 174.900 0.076 0.000 1.231 15 G CA -0.855 44.294 45.100 0.082 0.000 0.838 15 G HN 0.270 nan 8.290 nan 0.000 0.570 16 R N 0.102 120.650 120.500 0.079 0.000 2.103 16 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 16 R C 2.740 179.014 176.300 -0.043 0.000 1.142 16 R CA 2.111 58.214 56.100 0.005 0.000 0.960 16 R CB -0.119 30.161 30.300 -0.034 0.000 0.858 16 R HN 0.714 nan 8.270 nan 0.000 0.439 17 Q N -0.277 119.537 119.800 0.023 0.000 1.990 17 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 17 Q C 2.319 178.363 176.000 0.073 0.000 0.980 17 Q CA 1.502 57.334 55.803 0.047 0.000 0.832 17 Q CB -0.214 28.678 28.738 0.257 0.000 0.897 17 Q HN 0.362 nan 8.270 nan 0.000 0.427 18 A N 1.424 124.364 122.820 0.199 0.000 1.883 18 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 18 A C 2.368 179.986 177.584 0.057 0.000 1.186 18 A CA 1.815 53.966 52.037 0.191 0.000 0.624 18 A CB -1.013 18.096 19.000 0.182 0.000 0.822 18 A HN 0.413 nan 8.150 nan 0.000 0.444 19 A N -0.913 121.926 122.820 0.033 0.000 1.940 19 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 19 A C 2.464 180.023 177.584 -0.042 0.000 1.176 19 A CA 2.276 54.313 52.037 0.001 0.000 0.631 19 A CB -0.991 18.013 19.000 0.006 0.000 0.814 19 A HN 0.557 nan 8.150 nan 0.000 0.446 20 S N -0.650 115.006 115.700 -0.072 0.000 2.353 20 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 20 S C 1.973 176.479 174.600 -0.157 0.000 1.035 20 S CA 1.685 59.808 58.200 -0.128 0.000 1.025 20 S CB -0.499 62.600 63.200 -0.168 0.000 0.902 20 S HN 0.651 nan 8.310 nan 0.000 0.440 21 L N 1.750 122.870 121.223 -0.172 0.000 2.017 21 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 21 L C 2.075 178.881 176.870 -0.107 0.000 1.073 21 L CA 1.832 56.561 54.840 -0.184 0.000 0.745 21 L CB -0.727 41.199 42.059 -0.221 0.000 0.894 21 L HN 0.441 nan 8.230 nan 0.000 0.432 22 I N -0.502 120.034 120.570 -0.058 0.000 2.163 22 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 22 I C 2.735 178.825 176.117 -0.045 0.000 1.085 22 I CA 1.599 62.880 61.300 -0.032 0.000 1.347 22 I CB -0.461 37.535 38.000 -0.007 0.000 1.044 22 I HN 0.309 nan 8.210 nan 0.000 0.408 23 R N 0.317 120.783 120.500 -0.057 0.000 2.080 23 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 23 R C 2.298 178.556 176.300 -0.071 0.000 1.137 23 R CA 1.604 57.667 56.100 -0.061 0.000 0.943 23 R CB -0.708 29.552 30.300 -0.068 0.000 0.846 23 R HN 0.248 nan 8.270 nan 0.000 0.431 24 V N 1.123 120.977 119.914 -0.101 0.000 2.307 24 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 24 V C 2.538 178.602 176.094 -0.051 0.000 1.045 24 V CA 1.946 64.179 62.300 -0.111 0.000 1.024 24 V CB -0.853 30.857 31.823 -0.188 0.000 0.651 24 V HN 0.414 nan 8.190 nan 0.000 0.449 25 A N 0.213 123.007 122.820 -0.044 0.000 1.865 25 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 25 A C 2.449 180.090 177.584 0.095 0.000 1.191 25 A CA 2.419 54.472 52.037 0.026 0.000 0.623 25 A CB -0.985 17.971 19.000 -0.073 0.000 0.826 25 A HN 0.582 nan 8.150 nan 0.000 0.444 26 A N -0.202 122.629 122.820 0.018 0.000 1.877 26 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 26 A C 2.540 180.110 177.584 -0.024 0.000 1.186 26 A CA 2.337 54.367 52.037 -0.012 0.000 0.620 26 A CB -1.169 17.805 19.000 -0.042 0.000 0.822 26 A HN 1.201 nan 8.150 nan 0.000 0.443 27 A N -0.112 122.693 122.820 -0.025 0.000 1.948 27 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 27 A C 2.217 179.786 177.584 -0.025 0.000 1.177 27 A CA 2.350 54.367 52.037 -0.032 0.000 0.636 27 A CB -1.223 17.753 19.000 -0.040 0.000 0.815 27 A HN 1.289 nan 8.150 nan 0.000 0.449 28 V N -3.965 115.949 119.914 0.001 0.000 3.573 28 V HA 0.504 4.624 4.120 -0.000 0.000 0.270 28 V C 1.270 177.320 176.094 -0.074 0.000 1.221 28 V CA 1.127 63.420 62.300 -0.011 0.000 1.163 28 V CB -0.571 31.274 31.823 0.037 0.000 0.847 28 V HN 1.597 nan 8.190 nan 0.000 0.468 29 G N -0.743 108.012 108.800 -0.075 0.000 2.159 29 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.170 29 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.170 29 G C -0.079 174.735 174.900 -0.143 0.000 1.007 29 G CA 0.053 45.080 45.100 -0.123 0.000 0.672 29 G HN 0.679 nan 8.290 nan 0.000 0.507 30 H N -0.081 118.980 119.070 -0.014 0.000 2.488 30 H HA 0.537 5.093 4.556 -0.000 0.000 0.347 30 H C -0.104 175.222 175.328 -0.004 0.000 1.174 30 H CA -0.041 56.029 56.048 0.037 0.000 1.307 30 H CB 1.005 30.768 29.762 0.003 0.000 1.517 30 H HN 0.324 nan 8.280 nan 0.000 0.554 31 H N -0.092 119.066 119.070 0.147 0.000 2.467 31 H HA 0.344 4.900 4.556 -0.000 0.000 0.331 31 H C -0.522 174.852 175.328 0.077 0.000 1.120 31 H CA -0.381 55.721 56.048 0.089 0.000 1.270 31 H CB 1.147 30.958 29.762 0.081 0.000 1.466 31 H HN 0.126 nan 8.280 nan 0.000 0.504 32 V N 4.205 124.192 119.914 0.121 0.000 2.531 32 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 32 V C -0.314 175.839 176.094 0.099 0.000 1.034 32 V CA -0.859 61.493 62.300 0.087 0.000 0.865 32 V CB 1.572 33.420 31.823 0.041 0.000 0.995 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 R N 3.321 123.889 120.500 0.113 0.000 2.215 33 R HA 0.789 5.129 4.340 -0.000 0.000 0.336 33 R C -0.314 176.067 176.300 0.136 0.000 0.996 33 R CA -0.190 56.017 56.100 0.178 0.000 0.847 33 R CB 1.723 32.124 30.300 0.168 0.000 1.127 33 R HN 0.799 nan 8.270 nan 0.000 0.465 34 A N 2.439 125.360 122.820 0.168 0.000 2.374 34 A HA 0.368 4.688 4.320 -0.000 0.000 0.317 34 A C -1.083 176.606 177.584 0.174 0.000 1.094 34 A CA -0.687 51.420 52.037 0.117 0.000 0.765 34 A CB 1.798 20.838 19.000 0.068 0.000 1.268 34 A HN 0.498 nan 8.150 nan 0.000 0.438 35 Q N 1.341 121.202 119.800 0.102 0.000 2.307 35 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 35 Q C -1.341 174.710 176.000 0.086 0.000 0.961 35 Q CA -0.468 55.398 55.803 0.106 0.000 0.882 35 Q CB 1.500 30.255 28.738 0.028 0.000 1.264 35 Q HN 1.081 nan 8.270 nan 0.000 0.446 36 V N 1.797 121.768 119.914 0.094 0.000 2.789 36 V HA 0.325 4.445 4.120 -0.000 0.000 0.311 36 V C 0.831 176.987 176.094 0.103 0.000 1.073 36 V CA -0.606 61.746 62.300 0.088 0.000 0.921 36 V CB 1.384 33.239 31.823 0.053 0.000 1.009 36 V HN 0.998 nan 8.190 nan 0.000 0.426 37 H N 3.301 122.388 119.070 0.029 0.000 2.357 37 H HA 0.159 4.715 4.556 -0.000 0.000 0.301 37 H C 0.863 176.206 175.328 0.024 0.000 1.082 37 H CA 1.698 57.762 56.048 0.026 0.000 1.342 37 H CB 0.251 30.026 29.762 0.022 0.000 1.389 37 H HN 1.059 nan 8.280 nan 0.000 0.511 38 S N -1.337 114.193 115.700 -0.282 0.000 2.579 38 S HA 0.304 4.773 4.470 -0.000 0.000 0.272 38 S C 0.182 174.716 174.600 -0.110 0.000 1.141 38 S CA -0.744 57.276 58.200 -0.300 0.000 0.843 38 S CB 1.164 64.085 63.200 -0.464 0.000 1.122 38 S HN 0.233 nan 8.310 nan 0.000 0.468 39 L N 0.235 121.406 121.223 -0.086 0.000 2.529 39 L HA 0.257 4.597 4.340 -0.000 0.000 0.223 39 L C 0.621 177.470 176.870 -0.035 0.000 1.113 39 L CA 0.326 55.137 54.840 -0.048 0.000 0.861 39 L CB -0.185 41.846 42.059 -0.046 0.000 1.012 39 L HN 0.597 nan 8.230 nan 0.000 0.461 40 K N 1.345 121.719 120.400 -0.043 0.000 2.339 40 K HA 0.482 4.802 4.320 -0.000 0.000 0.286 40 K C 0.130 176.729 176.600 -0.001 0.000 1.050 40 K CA 0.065 56.340 56.287 -0.021 0.000 0.956 40 K CB 1.039 33.525 32.500 -0.023 0.000 0.990 40 K HN 0.133 nan 8.250 nan 0.000 0.475 41 G N 1.487 110.293 108.800 0.009 0.000 2.312 41 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.347 41 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.347 41 G C 0.225 175.137 174.900 0.019 0.000 1.564 41 G CA -1.018 44.097 45.100 0.024 0.000 0.981 41 G HN 0.480 nan 8.290 nan 0.000 0.678 42 L N 1.284 122.522 121.223 0.025 0.000 1.970 42 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 42 L C 2.917 179.797 176.870 0.017 0.000 1.071 42 L CA 0.997 55.849 54.840 0.020 0.000 0.751 42 L CB -0.534 41.540 42.059 0.025 0.000 0.889 42 L HN 0.579 nan 8.230 nan 0.000 0.432 43 I N 0.501 121.086 120.570 0.025 0.000 2.163 43 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 43 I C 2.923 179.049 176.117 0.015 0.000 1.085 43 I CA 1.752 63.065 61.300 0.022 0.000 1.347 43 I CB -1.607 36.413 38.000 0.033 0.000 1.044 43 I HN 0.234 nan 8.210 nan 0.000 0.408 44 A N 0.672 123.503 122.820 0.017 0.000 1.873 44 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 44 A C 2.266 179.847 177.584 -0.005 0.000 1.193 44 A CA 2.061 54.102 52.037 0.008 0.000 0.629 44 A CB -0.814 18.190 19.000 0.006 0.000 0.826 44 A HN 0.530 nan 8.150 nan 0.000 0.447 45 E N -0.870 119.327 120.200 -0.005 0.000 2.110 45 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 45 E C 2.089 178.682 176.600 -0.012 0.000 0.988 45 E CA 1.119 57.513 56.400 -0.011 0.000 0.804 45 E CB -0.157 29.538 29.700 -0.008 0.000 0.745 45 E HN 0.835 nan 8.360 nan 0.000 0.458 46 E N 1.134 121.330 120.200 -0.007 0.000 2.023 46 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 46 E C 2.175 178.765 176.600 -0.015 0.000 1.003 46 E CA 1.032 57.427 56.400 -0.010 0.000 0.809 46 E CB -0.062 29.635 29.700 -0.004 0.000 0.755 46 E HN 0.196 nan 8.360 nan 0.000 0.449 47 L N 0.542 121.757 121.223 -0.012 0.000 2.042 47 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 47 L C 2.892 179.746 176.870 -0.027 0.000 1.076 47 L CA 1.361 56.191 54.840 -0.017 0.000 0.749 47 L CB -0.647 41.407 42.059 -0.008 0.000 0.893 47 L HN 0.260 nan 8.230 nan 0.000 0.432 48 Q N 0.650 120.434 119.800 -0.028 0.000 2.077 48 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 48 Q C 2.213 178.190 176.000 -0.038 0.000 0.989 48 Q CA 2.453 58.233 55.803 -0.038 0.000 0.853 48 Q CB -0.337 28.380 28.738 -0.035 0.000 0.907 48 Q HN 0.448 nan 8.270 nan 0.000 0.418 49 A N 0.447 123.248 122.820 -0.031 0.000 1.865 49 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 49 A C 0.958 178.521 177.584 -0.034 0.000 1.191 49 A CA 0.974 52.993 52.037 -0.030 0.000 0.623 49 A CB -0.946 18.040 19.000 -0.024 0.000 0.826 49 A HN 0.486 nan 8.150 nan 0.000 0.444 50 I N 1.094 121.643 120.570 -0.035 0.000 3.015 50 I HA -0.100 4.070 4.170 -0.000 0.000 0.309 50 I C -1.308 174.779 176.117 -0.050 0.000 1.229 50 I CA -0.826 60.449 61.300 -0.041 0.000 1.430 50 I CB 0.134 38.110 38.000 -0.040 0.000 1.347 50 I HN 0.161 nan 8.210 nan 0.000 0.544 51 P HA -0.218 nan 4.420 nan 0.000 0.214 51 P C 0.527 177.777 177.300 -0.084 0.000 1.164 51 P CA 1.744 64.806 63.100 -0.063 0.000 0.942 51 P CB 0.056 31.718 31.700 -0.064 0.000 0.791 52 N N -1.531 117.091 118.700 -0.130 0.000 2.346 52 N HA 0.119 4.859 4.740 -0.000 0.000 0.225 52 N C -0.860 174.578 175.510 -0.120 0.000 1.144 52 N CA -0.008 52.921 53.050 -0.202 0.000 0.837 52 N CB -0.081 38.122 38.487 -0.474 0.000 1.069 52 N HN -0.043 nan 8.380 nan 0.000 0.487 53 V N 0.324 120.196 119.914 -0.069 0.000 2.435 53 V HA 0.359 4.479 4.120 -0.000 0.000 0.290 53 V C 0.209 176.274 176.094 -0.048 0.000 1.030 53 V CA -0.464 61.814 62.300 -0.038 0.000 0.881 53 V CB 1.754 33.555 31.823 -0.036 0.000 0.983 53 V HN 0.044 nan 8.190 nan 0.000 0.445 54 T N 6.637 121.166 114.554 -0.042 0.000 2.791 54 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 54 T C -0.317 174.254 174.700 -0.214 0.000 0.999 54 T CA -0.251 61.763 62.100 -0.143 0.000 0.952 54 T CB 0.738 69.534 68.868 -0.120 0.000 0.938 54 T HN 0.327 nan 8.240 nan 0.000 0.444 55 L N 3.042 124.087 121.223 -0.296 0.000 2.379 55 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 55 L C -0.878 175.683 176.870 -0.515 0.000 1.084 55 L CA -0.793 53.904 54.840 -0.239 0.000 0.802 55 L CB 0.862 42.844 42.059 -0.128 0.000 1.175 55 L HN 0.569 nan 8.230 nan 0.000 0.448 56 F N 0.659 120.597 119.950 -0.020 0.000 2.659 56 F HA 0.285 4.812 4.527 -0.000 0.000 0.342 56 F C 0.007 175.796 175.800 -0.018 0.000 1.168 56 F CA -0.466 57.521 58.000 -0.021 0.000 1.003 56 F CB 1.548 40.529 39.000 -0.032 0.000 1.267 56 F HN 0.372 nan 8.300 nan 0.000 0.463 57 Q N 2.845 122.708 119.800 0.105 0.000 2.294 57 Q HA 0.669 5.009 4.340 -0.000 0.000 0.257 57 Q C -0.196 175.845 176.000 0.069 0.000 0.955 57 Q CA -0.206 55.630 55.803 0.055 0.000 0.936 57 Q CB 1.295 30.031 28.738 -0.003 0.000 1.188 57 Q HN 0.965 nan 8.270 nan 0.000 0.420 58 G N 3.895 112.735 108.800 0.067 0.000 2.325 58 G HA2 0.237 4.197 3.960 -0.000 0.000 0.297 58 G HA3 0.237 4.197 3.960 -0.000 0.000 0.297 58 G C -3.237 171.711 174.900 0.080 0.000 1.448 58 G CA -0.850 44.288 45.100 0.064 0.000 0.838 58 G HN 0.515 nan 8.290 nan 0.000 0.579 59 P HA 0.423 nan 4.420 nan 0.000 0.284 59 P C 0.652 177.981 177.300 0.048 0.000 1.258 59 P CA -0.632 62.515 63.100 0.078 0.000 0.824 59 P CB 2.206 33.950 31.700 0.073 0.000 1.038 60 L N 1.024 122.273 121.223 0.042 0.000 2.127 60 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 60 L C 1.417 178.301 176.870 0.025 0.000 1.080 60 L CA 0.163 55.020 54.840 0.028 0.000 0.768 60 L CB -0.372 41.706 42.059 0.030 0.000 0.924 60 L HN 0.312 nan 8.230 nan 0.000 0.444 61 L N 1.835 123.072 121.223 0.025 0.000 2.667 61 L HA -0.115 4.225 4.340 -0.000 0.000 0.278 61 L C 0.726 177.606 176.870 0.017 0.000 1.217 61 L CA 0.945 55.796 54.840 0.018 0.000 0.935 61 L CB -0.700 41.370 42.059 0.017 0.000 1.193 61 L HN 0.350 nan 8.230 nan 0.000 0.493 62 N N 1.756 120.463 118.700 0.011 0.000 2.681 62 N HA -0.298 4.442 4.740 -0.000 0.000 0.250 62 N C -0.254 175.263 175.510 0.012 0.000 1.133 62 N CA 0.948 54.003 53.050 0.009 0.000 0.732 62 N CB -0.966 37.527 38.487 0.009 0.000 1.107 62 N HN 0.726 nan 8.380 nan 0.000 0.559 63 N N 0.480 119.188 118.700 0.014 0.000 2.990 63 N HA 0.277 5.017 4.740 -0.000 0.000 0.288 63 N C 0.734 176.248 175.510 0.006 0.000 1.624 63 N CA -0.304 52.752 53.050 0.011 0.000 0.961 63 N CB 0.545 39.040 38.487 0.013 0.000 1.259 63 N HN -0.014 nan 8.380 nan 0.000 0.489 64 V N 1.927 121.848 119.914 0.011 0.000 2.392 64 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 64 V C -0.725 175.372 176.094 0.005 0.000 1.059 64 V CA 1.665 63.975 62.300 0.017 0.000 1.051 64 V CB -0.949 30.885 31.823 0.019 0.000 0.658 64 V HN 0.458 nan 8.190 nan 0.000 0.455 65 P HA -0.202 nan 4.420 nan 0.000 0.214 65 P C 2.026 179.291 177.300 -0.057 0.000 1.163 65 P CA 1.528 64.617 63.100 -0.018 0.000 0.889 65 P CB -0.060 31.635 31.700 -0.008 0.000 0.790 66 L N -1.544 119.640 121.223 -0.065 0.000 1.989 66 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 66 L C 2.317 179.065 176.870 -0.203 0.000 1.071 66 L CA 1.966 56.722 54.840 -0.140 0.000 0.749 66 L CB -0.623 41.387 42.059 -0.081 0.000 0.890 66 L HN -0.075 nan 8.230 nan 0.000 0.431 67 M N -0.554 118.982 119.600 -0.106 0.000 2.089 67 M HA -0.288 4.192 4.480 -0.000 0.000 0.257 67 M C 1.842 178.131 176.300 -0.018 0.000 1.071 67 M CA 2.027 57.283 55.300 -0.074 0.000 1.096 67 M CB -0.907 31.747 32.600 0.089 0.000 1.330 67 M HN 0.324 nan 8.290 nan 0.000 0.403 68 D N -0.066 120.348 120.400 0.023 0.000 2.144 68 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 68 D C 1.969 178.247 176.300 -0.037 0.000 0.984 68 D CA 1.524 55.559 54.000 0.058 0.000 0.834 68 D CB -0.271 40.544 40.800 0.025 0.000 0.955 68 D HN 0.360 nan 8.370 nan 0.000 0.465 69 T N 1.313 115.760 114.554 -0.179 0.000 2.701 69 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 69 T C 2.008 176.452 174.700 -0.425 0.000 1.040 69 T CA 0.386 62.301 62.100 -0.308 0.000 1.147 69 T CB -0.417 68.145 68.868 -0.509 0.000 0.865 69 T HN 0.019 nan 8.240 nan 0.000 0.426 70 L N 0.680 121.553 121.223 -0.584 0.000 2.021 70 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 70 L C 1.761 178.394 176.870 -0.396 0.000 1.074 70 L CA 1.907 56.390 54.840 -0.596 0.000 0.760 70 L CB -0.735 40.899 42.059 -0.708 0.000 0.889 70 L HN 0.225 nan 8.230 nan 0.000 0.433 71 F N -0.290 119.606 119.950 -0.090 0.000 2.811 71 F HA 0.080 4.607 4.527 -0.000 0.000 0.301 71 F C 1.127 176.892 175.800 -0.059 0.000 1.151 71 F CA -0.303 57.672 58.000 -0.042 0.000 1.412 71 F CB -0.743 38.252 39.000 -0.008 0.000 1.113 71 F HN 0.096 nan 8.300 nan 0.000 0.579 72 E N 0.457 120.695 120.200 0.063 0.000 2.498 72 E HA 0.227 4.577 4.350 -0.000 0.000 0.252 72 E C 1.317 177.916 176.600 -0.002 0.000 1.025 72 E CA 0.649 57.065 56.400 0.027 0.000 0.938 72 E CB -0.004 29.698 29.700 0.003 0.000 0.947 72 E HN 0.429 nan 8.360 nan 0.000 0.478 73 G N 2.520 111.296 108.800 -0.040 0.000 2.148 73 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 73 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 73 G C 0.272 174.997 174.900 -0.292 0.000 0.981 73 G CA 0.066 45.090 45.100 -0.127 0.000 0.670 73 G HN 0.738 nan 8.290 nan 0.000 0.528 74 A N -0.069 122.640 122.820 -0.184 0.000 2.331 74 A HA 0.734 5.054 4.320 -0.000 0.000 0.283 74 A C 0.890 178.318 177.584 -0.260 0.000 1.142 74 A CA 0.124 52.058 52.037 -0.171 0.000 0.812 74 A CB 0.367 19.422 19.000 0.092 0.000 1.074 74 A HN 0.480 nan 8.150 nan 0.000 0.497 75 H N 1.929 121.044 119.070 0.074 0.000 2.885 75 H HA 0.328 4.884 4.556 -0.000 0.000 0.260 75 H C -0.222 175.143 175.328 0.061 0.000 0.985 75 H CA 0.371 56.458 56.048 0.064 0.000 1.210 75 H CB 0.295 30.083 29.762 0.044 0.000 1.466 75 H HN 0.491 nan 8.280 nan 0.000 0.493 76 L N 0.111 121.394 121.223 0.101 0.000 2.359 76 L HA 0.797 5.137 4.340 -0.000 0.000 0.256 76 L C -0.786 176.113 176.870 0.048 0.000 1.026 76 L CA -1.311 53.503 54.840 -0.044 0.000 0.828 76 L CB 2.572 44.250 42.059 -0.635 0.000 1.406 76 L HN -0.024 nan 8.230 nan 0.000 0.413 77 A N 1.044 123.959 122.820 0.159 0.000 2.540 77 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 77 A C -1.974 175.773 177.584 0.270 0.000 1.056 77 A CA -0.307 51.850 52.037 0.201 0.000 0.700 77 A CB 1.418 20.582 19.000 0.274 0.000 1.280 77 A HN 0.604 nan 8.150 nan 0.000 0.398 78 F N 4.336 124.328 119.950 0.069 0.000 2.427 78 F HA 0.694 5.221 4.527 -0.000 0.000 0.348 78 F C -1.126 174.637 175.800 -0.062 0.000 1.125 78 F CA -0.924 57.081 58.000 0.008 0.000 0.989 78 F CB 0.809 39.841 39.000 0.053 0.000 1.165 78 F HN 0.382 nan 8.300 nan 0.000 0.442 79 I N 5.291 125.418 120.570 -0.739 0.000 2.362 79 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 79 I C -1.012 174.667 176.117 -0.729 0.000 0.994 79 I CA -0.706 60.282 61.300 -0.520 0.000 1.158 79 I CB 1.200 39.116 38.000 -0.140 0.000 1.315 79 I HN 0.638 nan 8.210 nan 0.000 0.451 80 N N 4.005 122.363 118.700 -0.570 0.000 2.549 80 N HA 0.389 5.129 4.740 -0.000 0.000 0.290 80 N C -0.592 174.821 175.510 -0.163 0.000 1.122 80 N CA -0.355 52.430 53.050 -0.442 0.000 0.885 80 N CB 1.445 39.674 38.487 -0.431 0.000 1.455 80 N HN 0.670 nan 8.380 nan 0.000 0.521 81 T N -0.160 114.349 114.554 -0.075 0.000 2.927 81 T HA 0.745 5.095 4.350 -0.000 0.000 0.281 81 T C 0.186 174.889 174.700 0.005 0.000 0.998 81 T CA -0.523 61.580 62.100 0.003 0.000 1.019 81 T CB 1.258 70.169 68.868 0.072 0.000 1.061 81 T HN 0.471 nan 8.240 nan 0.000 0.518 82 T N -1.333 113.227 114.554 0.009 0.000 2.924 82 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 82 T C 1.193 175.892 174.700 -0.001 0.000 1.045 82 T CA -0.723 61.378 62.100 0.001 0.000 1.015 82 T CB 1.558 70.416 68.868 -0.017 0.000 1.103 82 T HN 0.499 nan 8.240 nan 0.000 0.496 83 S N 1.328 117.023 115.700 -0.008 0.000 2.356 83 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 83 S C 2.294 176.878 174.600 -0.027 0.000 1.032 83 S CA 1.177 59.372 58.200 -0.008 0.000 1.005 83 S CB -0.463 62.725 63.200 -0.019 0.000 0.867 83 S HN 0.873 nan 8.310 nan 0.000 0.449 84 Q N 1.773 121.541 119.800 -0.053 0.000 2.325 84 Q HA -0.115 4.225 4.340 -0.000 0.000 0.211 84 Q C 1.879 177.829 176.000 -0.083 0.000 0.988 84 Q CA 1.608 57.366 55.803 -0.075 0.000 0.887 84 Q CB -0.726 27.948 28.738 -0.105 0.000 0.915 84 Q HN 0.624 nan 8.270 nan 0.000 0.440 85 A N 0.730 123.513 122.820 -0.063 0.000 2.251 85 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 85 A C 1.051 178.624 177.584 -0.017 0.000 1.187 85 A CA 0.820 52.827 52.037 -0.050 0.000 0.823 85 A CB -0.175 18.808 19.000 -0.028 0.000 0.846 85 A HN 0.641 nan 8.150 nan 0.000 0.486 86 G N -0.532 108.262 108.800 -0.011 0.000 2.466 86 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.316 86 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.316 86 G C -0.747 174.161 174.900 0.013 0.000 1.270 86 G CA -0.255 44.846 45.100 0.002 0.000 0.982 86 G HN 0.313 nan 8.290 nan 0.000 0.506 87 D N 1.116 121.525 120.400 0.015 0.000 2.660 87 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 87 D C 1.702 178.019 176.300 0.028 0.000 1.256 87 D CA 0.771 54.783 54.000 0.019 0.000 0.914 87 D CB 0.175 40.981 40.800 0.009 0.000 1.137 87 D HN 0.499 nan 8.370 nan 0.000 0.542 88 E N 3.017 123.245 120.200 0.047 0.000 2.347 88 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 88 E C 1.774 178.415 176.600 0.069 0.000 1.008 88 E CA 0.392 56.836 56.400 0.073 0.000 0.852 88 E CB 0.448 30.211 29.700 0.105 0.000 0.783 88 E HN 0.632 nan 8.360 nan 0.000 0.505 89 I N 1.042 121.633 120.570 0.036 0.000 2.296 89 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 89 I C 2.556 178.632 176.117 -0.068 0.000 1.087 89 I CA 0.701 61.996 61.300 -0.009 0.000 1.393 89 I CB -0.203 37.794 38.000 -0.006 0.000 1.093 89 I HN 0.032 nan 8.210 nan 0.000 0.421 90 A N 0.947 123.737 122.820 -0.049 0.000 1.902 90 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 90 A C 2.261 179.812 177.584 -0.055 0.000 1.181 90 A CA 1.584 53.581 52.037 -0.067 0.000 0.623 90 A CB -0.807 18.172 19.000 -0.036 0.000 0.818 90 A HN 0.377 nan 8.150 nan 0.000 0.443 91 I N -0.545 120.016 120.570 -0.015 0.000 2.286 91 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 91 I C 2.688 178.816 176.117 0.019 0.000 1.104 91 I CA 1.020 62.328 61.300 0.013 0.000 1.397 91 I CB -0.487 37.533 38.000 0.035 0.000 1.072 91 I HN 0.379 nan 8.210 nan 0.000 0.417 92 G N 0.765 109.570 108.800 0.009 0.000 2.442 92 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 92 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 92 G C 1.749 176.577 174.900 -0.121 0.000 1.141 92 G CA 0.682 45.770 45.100 -0.020 0.000 0.763 92 G HN 0.313 nan 8.290 nan 0.000 0.554 93 K N -0.026 120.237 120.400 -0.229 0.000 2.076 93 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 93 K C 2.110 178.580 176.600 -0.218 0.000 1.051 93 K CA 0.962 56.973 56.287 -0.461 0.000 0.949 93 K CB -0.080 31.991 32.500 -0.713 0.000 0.726 93 K HN 0.069 nan 8.250 nan 0.000 0.443 94 D N 1.389 121.726 120.400 -0.105 0.000 2.104 94 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 94 D C 1.924 178.267 176.300 0.071 0.000 0.994 94 D CA 1.015 55.006 54.000 -0.014 0.000 0.830 94 D CB -0.205 40.599 40.800 0.006 0.000 0.959 94 D HN 0.043 nan 8.370 nan 0.000 0.452 95 L N 0.480 121.782 121.223 0.132 0.000 2.012 95 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 95 L C 2.511 179.510 176.870 0.215 0.000 1.073 95 L CA 1.370 56.402 54.840 0.320 0.000 0.748 95 L CB -0.487 41.793 42.059 0.367 0.000 0.891 95 L HN -0.005 nan 8.230 nan 0.000 0.431 96 A N -0.400 122.472 122.820 0.087 0.000 1.940 96 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 96 A C 1.930 179.427 177.584 -0.145 0.000 1.176 96 A CA 2.093 54.053 52.037 -0.128 0.000 0.631 96 A CB -0.501 18.495 19.000 -0.007 0.000 0.814 96 A HN 0.387 nan 8.150 nan 0.000 0.446 97 D N -0.194 120.198 120.400 -0.013 0.000 2.149 97 D HA 0.033 4.673 4.640 -0.000 0.000 0.201 97 D C 2.272 178.523 176.300 -0.082 0.000 0.972 97 D CA 1.326 55.315 54.000 -0.018 0.000 0.835 97 D CB -0.382 40.438 40.800 0.033 0.000 0.966 97 D HN 0.411 nan 8.370 nan 0.000 0.476 98 A N 1.278 124.070 122.820 -0.046 0.000 1.877 98 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 98 A C 2.342 179.697 177.584 -0.380 0.000 1.186 98 A CA 2.302 54.331 52.037 -0.013 0.000 0.620 98 A CB -0.840 18.378 19.000 0.364 0.000 0.822 98 A HN 0.222 nan 8.150 nan 0.000 0.443 99 A N -0.269 121.973 122.820 -0.963 0.000 1.892 99 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 99 A C 2.162 179.435 177.584 -0.518 0.000 1.188 99 A CA 2.257 53.560 52.037 -1.223 0.000 0.631 99 A CB -0.554 17.831 19.000 -1.025 0.000 0.822 99 A HN 0.560 nan 8.150 nan 0.000 0.447 100 K N -0.809 119.369 120.400 -0.371 0.000 2.026 100 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 100 K C 2.387 178.895 176.600 -0.154 0.000 1.048 100 K CA 1.384 57.535 56.287 -0.227 0.000 0.929 100 K CB -0.190 32.200 32.500 -0.183 0.000 0.713 100 K HN 0.403 nan 8.250 nan 0.000 0.439 101 R N -0.175 120.245 120.500 -0.132 0.000 2.091 101 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 101 R C 2.289 178.551 176.300 -0.063 0.000 1.136 101 R CA 1.288 57.344 56.100 -0.074 0.000 0.959 101 R CB -0.349 29.926 30.300 -0.042 0.000 0.856 101 R HN 0.269 nan 8.270 nan 0.000 0.437 102 A N -0.106 122.663 122.820 -0.086 0.000 1.978 102 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 102 A C 1.835 179.395 177.584 -0.040 0.000 1.170 102 A CA 1.783 53.797 52.037 -0.040 0.000 0.636 102 A CB -0.792 18.194 19.000 -0.023 0.000 0.810 102 A HN 0.555 nan 8.150 nan 0.000 0.448 103 G N -2.111 106.649 108.800 -0.065 0.000 2.196 103 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.268 103 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.268 103 G C 1.061 175.952 174.900 -0.014 0.000 0.975 103 G CA 1.918 46.993 45.100 -0.041 0.000 0.648 103 G HN 1.445 nan 8.290 nan 0.000 0.538 104 T N -1.776 112.773 114.554 -0.009 0.000 3.022 104 T HA 0.490 4.840 4.350 -0.000 0.000 0.250 104 T C 1.078 175.815 174.700 0.061 0.000 1.060 104 T CA 0.036 62.150 62.100 0.023 0.000 1.013 104 T CB 0.509 69.366 68.868 -0.018 0.000 0.982 104 T HN 0.244 nan 8.240 nan 0.000 0.508 105 I N 2.967 123.565 120.570 0.046 0.000 2.587 105 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 105 I C 1.186 177.384 176.117 0.135 0.000 1.134 105 I CA 0.396 61.763 61.300 0.111 0.000 1.410 105 I CB 0.519 38.578 38.000 0.098 0.000 1.392 105 I HN 0.364 nan 8.210 nan 0.000 0.545 106 Q N 4.145 124.062 119.800 0.195 0.000 2.373 106 Q HA 0.130 4.470 4.340 -0.000 0.000 0.210 106 Q C 0.170 176.328 176.000 0.263 0.000 0.913 106 Q CA 0.572 56.485 55.803 0.184 0.000 0.911 106 Q CB 0.635 29.479 28.738 0.177 0.000 1.040 106 Q HN 0.629 nan 8.270 nan 0.000 0.521 107 H N -0.666 118.551 119.070 0.245 0.000 3.181 107 H HA 0.178 4.734 4.556 -0.000 0.000 0.331 107 H C -2.044 173.551 175.328 0.446 0.000 0.988 107 H CA -0.774 55.476 56.048 0.337 0.000 1.449 107 H CB 1.002 31.031 29.762 0.445 0.000 1.749 107 H HN 0.059 nan 8.280 nan 0.000 0.501 108 Y N 7.141 127.663 120.300 0.369 0.000 2.491 108 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 108 Y C -0.937 175.010 175.900 0.077 0.000 0.969 108 Y CA -0.699 57.529 58.100 0.214 0.000 1.241 108 Y CB 0.222 38.754 38.460 0.119 0.000 1.105 108 Y HN 0.492 nan 8.280 nan 0.000 0.503 109 I N 7.230 127.772 120.570 -0.047 0.000 2.325 109 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 109 I C -1.011 175.038 176.117 -0.112 0.000 1.019 109 I CA -0.691 60.524 61.300 -0.142 0.000 1.302 109 I CB 0.511 38.370 38.000 -0.235 0.000 1.401 109 I HN 0.524 nan 8.210 nan 0.000 0.485 110 Y N 6.005 126.199 120.300 -0.176 0.000 2.335 110 Y HA 0.324 4.874 4.550 -0.000 0.000 0.338 110 Y C 0.223 176.140 175.900 0.029 0.000 0.977 110 Y CA -0.772 57.283 58.100 -0.075 0.000 1.114 110 Y CB 1.774 40.406 38.460 0.286 0.000 1.182 110 Y HN 0.495 nan 8.280 nan 0.000 0.463 111 S N 4.470 119.777 115.700 -0.655 0.000 2.455 111 S HA 0.426 4.896 4.470 -0.000 0.000 0.278 111 S C -0.286 173.886 174.600 -0.714 0.000 1.216 111 S CA -0.070 57.858 58.200 -0.454 0.000 1.055 111 S CB -0.091 62.902 63.200 -0.345 0.000 0.939 111 S HN 0.732 nan 8.310 nan 0.000 0.494 112 S N 4.348 119.746 115.700 -0.503 0.000 2.677 112 S HA 0.841 5.311 4.470 -0.000 0.000 0.304 112 S C -1.084 173.076 174.600 -0.732 0.000 1.108 112 S CA -0.778 57.104 58.200 -0.530 0.000 0.944 112 S CB 0.777 63.774 63.200 -0.338 0.000 1.127 112 S HN 0.707 nan 8.310 nan 0.000 0.511 113 M N 1.998 121.384 119.600 -0.357 0.000 2.575 113 M HA 0.499 4.979 4.480 -0.000 0.000 0.284 113 M C -2.787 173.680 176.300 0.277 0.000 1.253 113 M CA -2.165 53.058 55.300 -0.128 0.000 0.861 113 M CB 1.374 33.884 32.600 -0.149 0.000 1.733 113 M HN 0.343 nan 8.290 nan 0.000 0.462 114 P HA 0.177 nan 4.420 nan 0.000 0.274 114 P C -0.909 176.599 177.300 0.347 0.000 1.246 114 P CA -0.056 63.233 63.100 0.315 0.000 0.795 114 P CB 0.511 32.285 31.700 0.123 0.000 1.006 115 D N -0.152 120.356 120.400 0.181 0.000 2.464 115 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 115 D C 0.508 177.004 176.300 0.328 0.000 1.104 115 D CA -0.341 53.810 54.000 0.250 0.000 0.883 115 D CB -0.054 40.793 40.800 0.078 0.000 1.050 115 D HN 0.270 nan 8.370 nan 0.000 0.524 116 H N 0.992 120.274 119.070 0.353 0.000 2.422 116 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 116 H C 2.053 177.607 175.328 0.376 0.000 1.098 116 H CA 1.859 58.211 56.048 0.506 0.000 1.315 116 H CB 0.052 30.074 29.762 0.434 0.000 1.382 116 H HN 0.422 nan 8.280 nan 0.000 0.523 117 S N 0.101 115.964 115.700 0.270 0.000 2.571 117 S HA -0.078 4.392 4.470 -0.000 0.000 0.245 117 S C 1.541 176.063 174.600 -0.130 0.000 0.976 117 S CA 0.795 59.029 58.200 0.056 0.000 0.954 117 S CB -0.417 62.810 63.200 0.045 0.000 0.756 117 S HN 0.409 nan 8.310 nan 0.000 0.535 118 L N -1.438 119.634 121.223 -0.251 0.000 2.616 118 L HA 0.331 4.671 4.340 -0.000 0.000 0.229 118 L C 0.835 177.234 176.870 -0.786 0.000 1.110 118 L CA 0.225 54.724 54.840 -0.568 0.000 0.884 118 L CB -0.089 41.477 42.059 -0.823 0.000 1.115 118 L HN 0.292 nan 8.230 nan 0.000 0.481 119 Y N -0.167 119.985 120.300 -0.248 0.000 2.500 119 Y HA 0.549 5.099 4.550 -0.000 0.000 0.246 119 Y C 1.087 176.510 175.900 -0.796 0.000 1.146 119 Y CA -0.319 57.592 58.100 -0.314 0.000 1.230 119 Y CB 1.147 39.571 38.460 -0.059 0.000 1.214 119 Y HN 0.013 nan 8.280 nan 0.000 0.526 120 G N -0.005 108.170 108.800 -1.041 0.000 2.356 120 G HA2 0.202 4.162 3.960 -0.000 0.000 0.294 120 G HA3 0.202 4.162 3.960 -0.000 0.000 0.294 120 G C -2.861 171.241 174.900 -1.330 0.000 1.423 120 G CA -1.088 43.030 45.100 -1.637 0.000 0.806 120 G HN -0.321 nan 8.290 nan 0.000 0.527 121 P HA 0.143 nan 4.420 nan 0.000 0.262 121 P C -0.773 176.240 177.300 -0.477 0.000 1.647 121 P CA 0.172 62.935 63.100 -0.563 0.000 0.865 121 P CB -0.321 31.181 31.700 -0.330 0.000 1.834 122 W N 1.326 122.474 121.300 -0.254 0.000 2.639 122 W HA 0.400 5.060 4.660 -0.000 0.000 0.347 122 W C -1.908 174.570 176.519 -0.067 0.000 1.067 122 W CA -2.939 54.263 57.345 -0.239 0.000 1.218 122 W CB 0.026 29.395 29.460 -0.153 0.000 1.393 122 W HN -0.048 nan 8.180 nan 0.000 0.557 123 P HA 0.281 nan 4.420 nan 0.000 0.282 123 P C -0.784 176.602 177.300 0.143 0.000 1.286 123 P CA -0.237 62.938 63.100 0.126 0.000 0.777 123 P CB 0.693 32.445 31.700 0.087 0.000 1.184 124 A N 0.675 123.555 122.820 0.099 0.000 2.322 124 A HA 0.409 4.729 4.320 -0.000 0.000 0.327 124 A C 0.324 177.945 177.584 0.062 0.000 1.394 124 A CA -0.795 51.319 52.037 0.127 0.000 0.921 124 A CB -0.566 18.503 19.000 0.116 0.000 1.153 124 A HN 0.368 nan 8.150 nan 0.000 0.523 125 V N 2.310 122.234 119.914 0.017 0.000 2.613 125 V HA 0.001 4.121 4.120 -0.000 0.000 0.289 125 V C -1.527 174.505 176.094 -0.103 0.000 0.985 125 V CA -0.471 61.718 62.300 -0.185 0.000 1.181 125 V CB -0.530 31.048 31.823 -0.409 0.000 0.883 125 V HN 0.694 nan 8.190 nan 0.000 0.465 126 P HA -0.207 nan 4.420 nan 0.000 0.220 126 P C 1.336 178.636 177.300 -0.001 0.000 1.155 126 P CA 2.076 65.154 63.100 -0.036 0.000 0.880 126 P CB -0.005 31.666 31.700 -0.049 0.000 0.790 127 M N -4.536 115.024 119.600 -0.067 0.000 2.383 127 M HA 0.122 4.602 4.480 -0.000 0.000 0.247 127 M C 0.662 177.155 176.300 0.322 0.000 1.117 127 M CA 0.178 55.514 55.300 0.060 0.000 0.995 127 M CB 0.158 32.762 32.600 0.007 0.000 1.480 127 M HN 0.008 nan 8.290 nan 0.000 0.485 128 W N 0.221 121.572 121.300 0.085 0.000 3.227 128 W HA 0.409 5.069 4.660 -0.000 0.000 0.246 128 W C 2.477 179.095 176.519 0.166 0.000 1.007 128 W CA 0.385 57.798 57.345 0.113 0.000 1.925 128 W CB -1.347 28.189 29.460 0.126 0.000 1.062 128 W HN 0.149 nan 8.180 nan 0.000 0.649 129 A N 1.619 124.697 122.820 0.431 0.000 1.896 129 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 129 A C -0.085 177.691 177.584 0.320 0.000 1.206 129 A CA 2.784 55.027 52.037 0.344 0.000 0.647 129 A CB -2.096 17.055 19.000 0.251 0.000 0.828 129 A HN 0.159 nan 8.150 nan 0.000 0.455 130 P HA -0.174 nan 4.420 nan 0.000 0.216 130 P C 1.184 178.625 177.300 0.234 0.000 1.153 130 P CA 1.699 64.920 63.100 0.202 0.000 0.858 130 P CB -0.107 31.684 31.700 0.153 0.000 0.789 131 K N -1.800 118.762 120.400 0.269 0.000 2.152 131 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 131 K C 1.944 178.750 176.600 0.343 0.000 1.048 131 K CA 1.180 57.650 56.287 0.306 0.000 0.933 131 K CB -0.671 31.941 32.500 0.185 0.000 0.721 131 K HN 0.142 nan 8.250 nan 0.000 0.447 132 F N 1.813 121.870 119.950 0.180 0.000 2.293 132 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 132 F C 1.996 177.857 175.800 0.102 0.000 1.086 132 F CA 1.245 59.333 58.000 0.145 0.000 1.375 132 F CB -0.176 38.932 39.000 0.180 0.000 1.045 132 F HN -0.106 nan 8.300 nan 0.000 0.516 133 T N -0.398 114.218 114.554 0.104 0.000 2.821 133 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 133 T C 2.184 176.854 174.700 -0.050 0.000 1.046 133 T CA 1.461 63.568 62.100 0.012 0.000 1.139 133 T CB -0.491 68.431 68.868 0.091 0.000 0.871 133 T HN 0.103 nan 8.240 nan 0.000 0.454 134 V N 1.402 121.310 119.914 -0.010 0.000 2.427 134 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 134 V C 2.506 178.504 176.094 -0.159 0.000 1.051 134 V CA 1.616 63.857 62.300 -0.098 0.000 1.048 134 V CB -0.551 31.157 31.823 -0.192 0.000 0.666 134 V HN 0.545 nan 8.190 nan 0.000 0.456 135 E N 0.820 120.924 120.200 -0.160 0.000 2.049 135 E HA -0.338 4.012 4.350 -0.000 0.000 0.198 135 E C 2.159 178.505 176.600 -0.423 0.000 1.007 135 E CA 1.932 58.104 56.400 -0.380 0.000 0.809 135 E CB -0.221 29.069 29.700 -0.684 0.000 0.749 135 E HN 0.579 nan 8.360 nan 0.000 0.450 136 N N -0.408 118.037 118.700 -0.425 0.000 2.149 136 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 136 N C 1.670 177.105 175.510 -0.125 0.000 1.019 136 N CA 1.396 54.271 53.050 -0.292 0.000 0.857 136 N CB -0.465 37.855 38.487 -0.277 0.000 0.997 136 N HN 0.336 nan 8.380 nan 0.000 0.426 137 Y N 0.444 120.640 120.300 -0.172 0.000 2.181 137 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 137 Y C 2.234 178.070 175.900 -0.106 0.000 1.146 137 Y CA 1.310 59.335 58.100 -0.125 0.000 1.164 137 Y CB -0.305 38.080 38.460 -0.125 0.000 0.982 137 Y HN -0.103 nan 8.280 nan 0.000 0.515 138 V N 0.854 120.794 119.914 0.042 0.000 2.255 138 V HA -0.358 3.762 4.120 -0.000 0.000 0.247 138 V C 2.382 178.469 176.094 -0.011 0.000 1.051 138 V CA 2.399 64.712 62.300 0.023 0.000 1.018 138 V CB -0.597 31.387 31.823 0.267 0.000 0.641 138 V HN 0.374 nan 8.190 nan 0.000 0.445 139 R N -0.473 120.072 120.500 0.075 0.000 2.091 139 R HA -0.252 4.088 4.340 -0.000 0.000 0.238 139 R C 2.420 178.668 176.300 -0.086 0.000 1.136 139 R CA 1.926 58.054 56.100 0.046 0.000 0.959 139 R CB -0.409 29.900 30.300 0.015 0.000 0.856 139 R HN 0.610 nan 8.270 nan 0.000 0.437 140 Q N 1.008 120.698 119.800 -0.185 0.000 2.050 140 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 140 Q C 2.066 177.894 176.000 -0.287 0.000 0.980 140 Q CA 1.316 56.968 55.803 -0.252 0.000 0.840 140 Q CB -0.023 28.503 28.738 -0.353 0.000 0.898 140 Q HN 0.371 nan 8.270 nan 0.000 0.424 141 L N -0.573 120.419 121.223 -0.385 0.000 2.353 141 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 141 L C 1.318 178.074 176.870 -0.191 0.000 1.133 141 L CA 0.698 55.349 54.840 -0.316 0.000 0.798 141 L CB -0.436 41.422 42.059 -0.335 0.000 0.922 141 L HN 0.602 nan 8.230 nan 0.000 0.445 142 G N 0.631 109.343 108.800 -0.147 0.000 2.160 142 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 142 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 142 G C 0.053 174.904 174.900 -0.082 0.000 1.022 142 G CA -0.278 44.768 45.100 -0.090 0.000 0.741 142 G HN 0.222 nan 8.290 nan 0.000 0.508 143 L N 1.727 122.885 121.223 -0.108 0.000 2.360 143 L HA 0.315 4.655 4.340 -0.000 0.000 0.276 143 L C -1.221 175.641 176.870 -0.014 0.000 1.121 143 L CA -1.888 52.885 54.840 -0.112 0.000 0.845 143 L CB 0.806 42.701 42.059 -0.274 0.000 1.143 143 L HN -0.005 nan 8.230 nan 0.000 0.452 144 P HA 0.004 nan 4.420 nan 0.000 0.258 144 P C -0.735 176.670 177.300 0.175 0.000 1.214 144 P CA 0.093 63.233 63.100 0.067 0.000 0.872 144 P CB 0.295 32.024 31.700 0.048 0.000 0.890 145 S N 2.394 118.174 115.700 0.134 0.000 2.709 145 S HA 0.843 5.313 4.470 -0.000 0.000 0.302 145 S C -0.525 174.090 174.600 0.024 0.000 1.127 145 S CA -0.598 57.661 58.200 0.098 0.000 0.905 145 S CB 1.788 64.900 63.200 -0.147 0.000 1.151 145 S HN 0.273 nan 8.310 nan 0.000 0.510 146 T N 1.239 115.668 114.554 -0.208 0.000 2.956 146 T HA 0.581 4.931 4.350 -0.000 0.000 0.312 146 T C -1.770 172.668 174.700 -0.437 0.000 1.151 146 T CA -0.385 61.642 62.100 -0.122 0.000 1.024 146 T CB 0.713 69.647 68.868 0.111 0.000 1.140 146 T HN 0.500 nan 8.240 nan 0.000 0.473 147 F N 2.024 122.126 119.950 0.253 0.000 2.427 147 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 147 F C 0.350 176.303 175.800 0.256 0.000 1.125 147 F CA -1.160 56.991 58.000 0.252 0.000 0.989 147 F CB 1.381 40.587 39.000 0.342 0.000 1.165 147 F HN 0.363 nan 8.300 nan 0.000 0.442 148 V N 0.706 120.768 119.914 0.245 0.000 2.481 148 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 148 V C -1.148 175.009 176.094 0.104 0.000 1.042 148 V CA -0.971 61.431 62.300 0.170 0.000 0.928 148 V CB 0.989 32.844 31.823 0.055 0.000 0.986 148 V HN 0.658 nan 8.190 nan 0.000 0.462 149 Y N 2.848 123.115 120.300 -0.055 0.000 2.388 149 Y HA 0.715 5.265 4.550 -0.000 0.000 0.328 149 Y C 0.708 176.569 175.900 -0.065 0.000 0.963 149 Y CA -0.463 57.584 58.100 -0.090 0.000 1.240 149 Y CB 1.678 39.909 38.460 -0.383 0.000 1.118 149 Y HN 1.006 nan 8.280 nan 0.000 0.484 150 A N 2.625 125.555 122.820 0.184 0.000 2.354 150 A HA 0.648 4.968 4.320 -0.000 0.000 0.269 150 A C 0.729 178.536 177.584 0.372 0.000 1.109 150 A CA 0.177 52.354 52.037 0.232 0.000 0.800 150 A CB 0.166 19.321 19.000 0.259 0.000 1.045 150 A HN 0.841 nan 8.150 nan 0.000 0.489 151 G N 0.114 109.049 108.800 0.226 0.000 2.525 151 G HA2 0.496 4.456 3.960 -0.000 0.000 0.287 151 G HA3 0.496 4.456 3.960 -0.000 0.000 0.287 151 G C -0.045 174.703 174.900 -0.255 0.000 1.350 151 G CA -0.933 44.113 45.100 -0.090 0.000 1.039 151 G HN 0.757 nan 8.290 nan 0.000 0.513 152 I N 0.455 120.567 120.570 -0.765 0.000 2.556 152 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 152 I C -0.343 175.636 176.117 -0.231 0.000 1.114 152 I CA -0.525 60.329 61.300 -0.744 0.000 1.418 152 I CB 0.387 37.477 38.000 -1.516 0.000 1.394 152 I HN 0.197 nan 8.210 nan 0.000 0.552 153 Y N 5.419 125.545 120.300 -0.290 0.000 2.511 153 Y HA 0.009 4.559 4.550 -0.000 0.000 0.332 153 Y C 1.493 177.348 175.900 -0.074 0.000 1.177 153 Y CA -0.488 57.524 58.100 -0.146 0.000 1.422 153 Y CB -0.172 38.201 38.460 -0.146 0.000 1.271 153 Y HN 0.535 nan 8.280 nan 0.000 0.550 154 N N 2.048 120.799 118.700 0.085 0.000 2.223 154 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 154 N C 0.999 176.280 175.510 -0.381 0.000 1.016 154 N CA 1.059 54.025 53.050 -0.140 0.000 0.863 154 N CB -0.140 38.028 38.487 -0.532 0.000 0.983 154 N HN 0.641 nan 8.380 nan 0.000 0.429 155 N N 0.483 118.978 118.700 -0.342 0.000 2.346 155 N HA 0.034 4.774 4.740 -0.000 0.000 0.225 155 N C 0.123 175.725 175.510 0.154 0.000 1.144 155 N CA -0.042 52.980 53.050 -0.046 0.000 0.837 155 N CB -0.209 38.294 38.487 0.028 0.000 1.069 155 N HN 0.017 nan 8.380 nan 0.000 0.487 156 N N 0.212 118.912 118.700 -0.001 0.000 2.376 156 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 156 N C -0.291 175.269 175.510 0.083 0.000 1.024 156 N CA 0.186 53.177 53.050 -0.097 0.000 0.893 156 N CB -0.149 37.914 38.487 -0.707 0.000 0.980 156 N HN 0.171 nan 8.380 nan 0.000 0.439 157 F N 1.103 121.174 119.950 0.201 0.000 2.572 157 F HA 0.115 4.642 4.527 -0.000 0.000 0.370 157 F C 1.274 177.375 175.800 0.502 0.000 1.103 157 F CA 0.515 58.701 58.000 0.310 0.000 1.286 157 F CB 0.565 39.696 39.000 0.218 0.000 1.105 157 F HN -0.257 nan 8.300 nan 0.000 0.583 158 T N 0.513 115.484 114.554 0.694 0.000 2.886 158 T HA 0.288 4.638 4.350 -0.000 0.000 0.330 158 T C 0.389 175.355 174.700 0.442 0.000 1.488 158 T CA -0.114 62.282 62.100 0.493 0.000 1.054 158 T CB 1.018 70.043 68.868 0.262 0.000 1.348 158 T HN 0.564 nan 8.240 nan 0.000 0.489 159 S N 2.607 118.530 115.700 0.372 0.000 2.528 159 S HA 0.285 4.755 4.470 -0.000 0.000 0.219 159 S C 0.853 175.560 174.600 0.178 0.000 0.985 159 S CA -0.215 58.204 58.200 0.364 0.000 0.914 159 S CB -0.659 62.822 63.200 0.469 0.000 0.776 159 S HN 0.609 nan 8.310 nan 0.000 0.526 160 L N 2.533 123.770 121.223 0.024 0.000 2.483 160 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 160 L C -1.581 175.209 176.870 -0.134 0.000 1.220 160 L CA -1.696 53.029 54.840 -0.192 0.000 0.833 160 L CB -0.133 41.547 42.059 -0.632 0.000 1.102 160 L HN 0.038 nan 8.230 nan 0.000 0.490 161 P HA -0.089 nan 4.420 nan 0.000 0.286 161 P C -0.665 176.822 177.300 0.311 0.000 1.577 161 P CA 0.537 63.708 63.100 0.119 0.000 0.805 161 P CB -0.507 31.264 31.700 0.117 0.000 1.706 162 Y N 0.818 121.217 120.300 0.165 0.000 2.304 162 Y HA 0.262 4.811 4.550 -0.000 0.000 0.328 162 Y C -1.440 174.554 175.900 0.157 0.000 1.123 162 Y CA -3.298 54.904 58.100 0.171 0.000 1.218 162 Y CB 0.393 38.981 38.460 0.213 0.000 1.207 162 Y HN -0.003 nan 8.280 nan 0.000 0.495 163 P HA -0.102 nan 4.420 nan 0.000 0.268 163 P C 0.337 177.692 177.300 0.091 0.000 1.208 163 P CA 0.259 63.401 63.100 0.070 0.000 0.777 163 P CB 0.629 32.221 31.700 -0.180 0.000 0.875 164 L N 1.588 122.789 121.223 -0.036 0.000 5.036 164 L HA -0.263 4.077 4.340 -0.000 0.000 0.395 164 L C 0.072 176.744 176.870 -0.330 0.000 0.792 164 L CA 2.032 56.730 54.840 -0.238 0.000 2.205 164 L CB -1.701 40.132 42.059 -0.378 0.000 1.065 164 L HN 0.399 nan 8.230 nan 0.000 0.632 165 F N 0.898 121.002 119.950 0.257 0.000 2.597 165 F HA 0.473 5.000 4.527 -0.000 0.000 0.336 165 F C 0.810 176.685 175.800 0.124 0.000 1.432 165 F CA -0.274 57.722 58.000 -0.007 0.000 1.120 165 F CB 0.292 39.056 39.000 -0.393 0.000 1.253 165 F HN 0.127 nan 8.300 nan 0.000 0.546 166 Q N 1.999 122.070 119.800 0.452 0.000 2.398 166 Q HA 0.339 4.679 4.340 -0.000 0.000 0.251 166 Q C -0.392 175.876 176.000 0.447 0.000 0.999 166 Q CA -0.913 55.143 55.803 0.422 0.000 0.874 166 Q CB 1.142 30.078 28.738 0.331 0.000 1.215 166 Q HN 0.299 nan 8.270 nan 0.000 0.470 167 M N 4.369 124.196 119.600 0.378 0.000 3.011 167 M HA 0.129 4.609 4.480 -0.000 0.000 0.292 167 M C -0.528 175.973 176.300 0.335 0.000 1.440 167 M CA 0.224 55.605 55.300 0.135 0.000 1.552 167 M CB -0.042 32.345 32.600 -0.356 0.000 1.187 167 M HN 0.450 nan 8.290 nan 0.000 0.520 168 E N 2.519 122.897 120.200 0.297 0.000 2.324 168 E HA 0.073 4.423 4.350 -0.000 0.000 0.271 168 E C -1.102 175.599 176.600 0.169 0.000 1.028 168 E CA -0.419 56.123 56.400 0.236 0.000 0.890 168 E CB 0.667 30.458 29.700 0.152 0.000 1.004 168 E HN 0.583 nan 8.360 nan 0.000 0.431 169 L N 6.733 127.958 121.223 0.005 0.000 2.312 169 L HA 0.164 4.504 4.340 -0.000 0.000 0.287 169 L C -0.402 176.310 176.870 -0.262 0.000 1.091 169 L CA -0.151 54.408 54.840 -0.467 0.000 0.846 169 L CB 0.319 42.053 42.059 -0.541 0.000 1.219 169 L HN 0.614 nan 8.230 nan 0.000 0.439 170 M N 6.771 126.223 119.600 -0.246 0.000 2.167 170 M HA 0.206 4.686 4.480 -0.000 0.000 0.300 170 M C -1.038 175.184 176.300 -0.131 0.000 1.171 170 M CA -2.095 53.129 55.300 -0.126 0.000 1.171 170 M CB -0.653 31.894 32.600 -0.088 0.000 1.396 170 M HN 0.380 nan 8.290 nan 0.000 0.466 171 P HA -0.111 nan 4.420 nan 0.000 0.222 171 P C 0.409 177.672 177.300 -0.062 0.000 1.153 171 P CA 1.184 64.250 63.100 -0.057 0.000 0.798 171 P CB -0.167 31.516 31.700 -0.030 0.000 0.796 172 D N -0.579 119.782 120.400 -0.065 0.000 2.378 172 D HA 0.010 4.650 4.640 -0.000 0.000 0.227 172 D C 1.485 177.740 176.300 -0.075 0.000 1.012 172 D CA 0.898 54.865 54.000 -0.055 0.000 0.905 172 D CB -0.819 39.956 40.800 -0.042 0.000 0.895 172 D HN 0.303 nan 8.370 nan 0.000 0.532 173 G N -0.181 108.545 108.800 -0.124 0.000 2.234 173 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 173 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 173 G C 0.607 175.352 174.900 -0.258 0.000 0.997 173 G CA 0.469 45.473 45.100 -0.160 0.000 0.623 173 G HN 0.799 nan 8.290 nan 0.000 0.514 174 T N -1.345 113.081 114.554 -0.212 0.000 2.770 174 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 174 T C -0.138 174.347 174.700 -0.359 0.000 0.981 174 T CA -0.321 61.664 62.100 -0.192 0.000 0.955 174 T CB 1.531 70.359 68.868 -0.068 0.000 1.060 174 T HN 0.396 nan 8.240 nan 0.000 0.531 175 F N 0.221 120.103 119.950 -0.114 0.000 2.482 175 F HA 0.542 5.069 4.527 -0.000 0.000 0.331 175 F C 0.481 176.219 175.800 -0.104 0.000 1.115 175 F CA -0.795 57.121 58.000 -0.140 0.000 0.955 175 F CB 2.139 41.015 39.000 -0.206 0.000 1.136 175 F HN 0.670 nan 8.300 nan 0.000 0.452 176 E N 2.298 122.559 120.200 0.103 0.000 2.272 176 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 176 E C -1.926 174.637 176.600 -0.061 0.000 0.877 176 E CA -0.884 55.493 56.400 -0.038 0.000 0.755 176 E CB 2.598 32.223 29.700 -0.126 0.000 1.192 176 E HN 0.546 nan 8.360 nan 0.000 0.422 177 W N 4.782 125.898 121.300 -0.306 0.000 2.715 177 W HA 0.317 4.977 4.660 -0.000 0.000 0.331 177 W C -1.489 174.891 176.519 -0.232 0.000 1.031 177 W CA -0.440 56.807 57.345 -0.164 0.000 1.237 177 W CB 0.719 30.231 29.460 0.087 0.000 1.378 177 W HN 0.507 nan 8.180 nan 0.000 0.454 178 H N 4.417 123.373 119.070 -0.190 0.000 2.472 178 H HA 0.877 5.433 4.556 -0.000 0.000 0.338 178 H C -0.441 174.591 175.328 -0.492 0.000 1.133 178 H CA -0.392 55.369 56.048 -0.478 0.000 1.216 178 H CB 1.641 31.252 29.762 -0.251 0.000 1.497 178 H HN 0.590 nan 8.280 nan 0.000 0.500 179 A N 3.080 125.633 122.820 -0.446 0.000 2.590 179 A HA 0.361 4.681 4.320 -0.000 0.000 0.294 179 A C -2.520 174.876 177.584 -0.315 0.000 1.046 179 A CA -1.242 50.593 52.037 -0.338 0.000 0.684 179 A CB 1.007 19.874 19.000 -0.222 0.000 1.279 179 A HN 0.361 nan 8.150 nan 0.000 0.415 180 P HA 0.052 nan 4.420 nan 0.000 0.230 180 P C 0.028 177.227 177.300 -0.168 0.000 1.158 180 P CA 0.651 63.566 63.100 -0.307 0.000 0.769 180 P CB -0.209 31.291 31.700 -0.333 0.000 0.807 181 F N 1.096 121.098 119.950 0.088 0.000 2.578 181 F HA 0.006 4.533 4.527 -0.000 0.000 0.376 181 F C 1.449 177.345 175.800 0.161 0.000 1.085 181 F CA -0.677 57.399 58.000 0.126 0.000 1.260 181 F CB -0.520 38.529 39.000 0.080 0.000 1.095 181 F HN -0.074 nan 8.300 nan 0.000 0.573 182 D N 5.162 125.749 120.400 0.312 0.000 2.488 182 D HA -0.026 4.614 4.640 -0.000 0.000 0.238 182 D C -1.762 174.675 176.300 0.230 0.000 1.138 182 D CA -1.088 53.047 54.000 0.225 0.000 0.873 182 D CB 1.509 42.407 40.800 0.164 0.000 1.183 182 D HN 0.197 nan 8.370 nan 0.000 0.458 183 P HA -0.107 nan 4.420 nan 0.000 0.215 183 P C 0.429 177.774 177.300 0.074 0.000 1.153 183 P CA 1.131 64.353 63.100 0.202 0.000 0.853 183 P CB 0.257 32.135 31.700 0.297 0.000 0.788 184 D N -1.342 119.117 120.400 0.098 0.000 2.339 184 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 184 D C 0.721 177.069 176.300 0.080 0.000 1.050 184 D CA 0.257 54.304 54.000 0.079 0.000 0.856 184 D CB 0.323 41.169 40.800 0.076 0.000 0.922 184 D HN 0.250 nan 8.370 nan 0.000 0.518 185 I N 2.722 123.349 120.570 0.096 0.000 2.325 185 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 185 I C -2.288 173.886 176.117 0.095 0.000 1.019 185 I CA -1.972 59.387 61.300 0.099 0.000 1.302 185 I CB 1.321 39.394 38.000 0.121 0.000 1.401 185 I HN -0.434 nan 8.210 nan 0.000 0.485 186 P HA 0.157 nan 4.420 nan 0.000 0.268 186 P C -0.880 176.451 177.300 0.051 0.000 1.204 186 P CA 0.163 63.316 63.100 0.090 0.000 0.768 186 P CB 0.537 32.283 31.700 0.078 0.000 0.842 187 L N 5.442 126.690 121.223 0.042 0.000 2.333 187 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 187 L C -2.195 174.466 176.870 -0.348 0.000 1.010 187 L CA -2.503 52.193 54.840 -0.240 0.000 0.818 187 L CB 2.233 44.005 42.059 -0.479 0.000 1.306 187 L HN 0.216 nan 8.230 nan 0.000 0.430 188 P HA 0.109 nan 4.420 nan 0.000 0.287 188 P C -1.518 175.352 177.300 -0.716 0.000 1.307 188 P CA -0.292 62.519 63.100 -0.483 0.000 0.777 188 P CB 0.292 31.760 31.700 -0.387 0.000 0.883 189 W N 4.473 125.641 121.300 -0.221 0.000 2.497 189 W HA 0.637 5.297 4.660 -0.000 0.000 0.359 189 W C -0.150 176.330 176.519 -0.064 0.000 1.131 189 W CA -0.538 56.708 57.345 -0.166 0.000 1.280 189 W CB 1.290 30.689 29.460 -0.102 0.000 1.319 189 W HN 0.188 nan 8.180 nan 0.000 0.626 190 L N 1.531 122.895 121.223 0.235 0.000 2.565 190 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 190 L C -1.363 175.585 176.870 0.129 0.000 0.932 190 L CA -0.464 54.503 54.840 0.212 0.000 0.878 190 L CB 2.020 44.184 42.059 0.174 0.000 1.333 190 L HN 0.384 nan 8.230 nan 0.000 0.409 191 D N 3.855 124.312 120.400 0.095 0.000 2.500 191 D HA 0.367 5.007 4.640 -0.000 0.000 0.219 191 D C 1.048 177.300 176.300 -0.079 0.000 1.137 191 D CA 0.674 54.666 54.000 -0.013 0.000 0.946 191 D CB 1.787 42.604 40.800 0.029 0.000 1.022 191 D HN 0.856 nan 8.370 nan 0.000 0.518 192 A N 3.976 126.629 122.820 -0.279 0.000 1.881 192 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 192 A C 1.889 179.341 177.584 -0.220 0.000 1.215 192 A CA 1.526 53.313 52.037 -0.417 0.000 0.648 192 A CB -0.295 18.147 19.000 -0.930 0.000 0.832 192 A HN 0.616 nan 8.150 nan 0.000 0.455 193 E N -2.012 118.105 120.200 -0.139 0.000 2.077 193 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 193 E C 2.135 178.716 176.600 -0.032 0.000 0.989 193 E CA 1.148 57.508 56.400 -0.066 0.000 0.800 193 E CB -0.315 29.384 29.700 -0.003 0.000 0.746 193 E HN 0.817 nan 8.360 nan 0.000 0.452 194 H N 0.630 119.656 119.070 -0.075 0.000 2.372 194 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 194 H C 0.939 176.213 175.328 -0.091 0.000 1.065 194 H CA 1.222 57.244 56.048 -0.044 0.000 1.364 194 H CB 0.539 30.317 29.762 0.026 0.000 1.406 194 H HN 0.107 nan 8.280 nan 0.000 0.521 195 D N -0.203 120.220 120.400 0.037 0.000 2.417 195 D HA 0.032 4.672 4.640 -0.000 0.000 0.207 195 D C 2.108 178.286 176.300 -0.203 0.000 1.075 195 D CA 0.081 54.015 54.000 -0.111 0.000 0.851 195 D CB 0.722 41.446 40.800 -0.127 0.000 0.976 195 D HN 0.176 nan 8.370 nan 0.000 0.505 196 V N 1.281 121.089 119.914 -0.178 0.000 2.548 196 V HA -0.074 4.046 4.120 -0.000 0.000 0.249 196 V C 2.513 178.409 176.094 -0.330 0.000 1.055 196 V CA 1.993 64.166 62.300 -0.213 0.000 1.065 196 V CB -0.630 31.061 31.823 -0.219 0.000 0.681 196 V HN 0.209 nan 8.190 nan 0.000 0.462 197 G N 0.619 109.213 108.800 -0.343 0.000 2.484 197 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 197 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 197 G C -0.215 174.428 174.900 -0.428 0.000 1.219 197 G CA 1.079 45.965 45.100 -0.356 0.000 0.791 197 G HN 0.464 nan 8.290 nan 0.000 0.550 198 P HA -0.154 nan 4.420 nan 0.000 0.215 198 P C 2.313 179.308 177.300 -0.509 0.000 1.163 198 P CA 2.384 64.961 63.100 -0.872 0.000 0.894 198 P CB -0.206 30.253 31.700 -2.068 0.000 0.791 199 A N -0.644 121.946 122.820 -0.383 0.000 1.859 199 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 199 A C 2.285 179.742 177.584 -0.212 0.000 1.198 199 A CA 1.881 53.861 52.037 -0.096 0.000 0.629 199 A CB -1.775 17.264 19.000 0.065 0.000 0.830 199 A HN 0.109 nan 8.150 nan 0.000 0.446 200 L N -0.794 120.231 121.223 -0.329 0.000 2.079 200 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 200 L C 2.639 179.327 176.870 -0.303 0.000 1.081 200 L CA 1.020 55.587 54.840 -0.456 0.000 0.752 200 L CB -0.437 41.261 42.059 -0.600 0.000 0.896 200 L HN 0.428 nan 8.230 nan 0.000 0.433 201 L N -0.687 120.435 121.223 -0.169 0.000 2.046 201 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 201 L C 2.684 179.577 176.870 0.037 0.000 1.077 201 L CA 1.228 56.055 54.840 -0.022 0.000 0.747 201 L CB -0.230 41.778 42.059 -0.084 0.000 0.896 201 L HN 0.336 nan 8.230 nan 0.000 0.432 202 Q N 0.515 120.309 119.800 -0.011 0.000 2.079 202 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 202 Q C 1.986 178.027 176.000 0.069 0.000 0.974 202 Q CA 1.706 57.553 55.803 0.072 0.000 0.840 202 Q CB -0.238 28.566 28.738 0.109 0.000 0.898 202 Q HN 0.494 nan 8.270 nan 0.000 0.430 203 I N -0.516 119.987 120.570 -0.111 0.000 2.163 203 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 203 I C 1.913 178.063 176.117 0.055 0.000 1.085 203 I CA 1.317 62.494 61.300 -0.205 0.000 1.347 203 I CB -0.449 37.214 38.000 -0.563 0.000 1.044 203 I HN 0.173 nan 8.210 nan 0.000 0.408 204 F N 1.021 120.986 119.950 0.024 0.000 2.102 204 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 204 F C 2.660 178.576 175.800 0.193 0.000 1.105 204 F CA 1.231 59.296 58.000 0.109 0.000 1.239 204 F CB -0.239 38.744 39.000 -0.028 0.000 0.991 204 F HN -0.072 nan 8.300 nan 0.000 0.474 205 K N 0.190 120.792 120.400 0.337 0.000 2.281 205 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 205 K C 0.954 177.708 176.600 0.256 0.000 1.046 205 K CA 1.513 57.956 56.287 0.260 0.000 0.938 205 K CB -0.115 32.507 32.500 0.204 0.000 0.737 205 K HN 0.206 nan 8.250 nan 0.000 0.458 206 D N -0.473 120.122 120.400 0.324 0.000 2.271 206 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 206 D C 0.709 177.183 176.300 0.291 0.000 0.967 206 D CA 0.941 55.143 54.000 0.337 0.000 0.867 206 D CB 0.290 41.435 40.800 0.574 0.000 0.960 206 D HN 0.378 nan 8.370 nan 0.000 0.509 207 G N 1.190 110.210 108.800 0.366 0.000 2.819 207 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.682 207 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.682 207 G C -1.892 173.003 174.900 -0.008 0.000 1.481 207 G CA -0.223 44.995 45.100 0.196 0.000 0.904 207 G HN 0.001 nan 8.290 nan 0.000 0.563 208 P HA -0.079 nan 4.420 nan 0.000 0.237 208 P C 1.587 178.837 177.300 -0.085 0.000 1.178 208 P CA 1.426 64.342 63.100 -0.307 0.000 0.766 208 P CB 0.113 31.601 31.700 -0.353 0.000 0.876 209 Q N 0.542 120.303 119.800 -0.066 0.000 2.291 209 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 209 Q C 1.789 177.726 176.000 -0.104 0.000 0.976 209 Q CA 1.282 57.052 55.803 -0.056 0.000 0.875 209 Q CB -0.484 28.233 28.738 -0.035 0.000 0.927 209 Q HN 0.342 nan 8.270 nan 0.000 0.450 210 K N -0.619 119.679 120.400 -0.171 0.000 2.344 210 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 210 K C 0.900 177.145 176.600 -0.591 0.000 1.132 210 K CA 0.057 56.065 56.287 -0.465 0.000 0.935 210 K CB 0.317 32.406 32.500 -0.686 0.000 1.089 210 K HN 0.183 nan 8.250 nan 0.000 0.496 211 W N 1.770 123.135 121.300 0.107 0.000 3.220 211 W HA 0.238 4.898 4.660 -0.000 0.000 0.328 211 W C 0.150 176.848 176.519 0.299 0.000 1.205 211 W CA -0.927 56.550 57.345 0.220 0.000 1.773 211 W CB 0.234 29.817 29.460 0.206 0.000 1.086 211 W HN 0.018 nan 8.180 nan 0.000 0.622 212 N N 1.006 119.887 118.700 0.302 0.000 2.414 212 N HA 0.189 4.929 4.740 -0.000 0.000 0.268 212 N C 1.073 176.664 175.510 0.136 0.000 1.286 212 N CA 1.940 55.096 53.050 0.178 0.000 0.896 212 N CB 0.518 39.035 38.487 0.050 0.000 1.093 212 N HN 0.277 nan 8.380 nan 0.000 0.480 213 G N 2.068 110.961 108.800 0.154 0.000 2.176 213 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 213 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 213 G C -0.062 174.904 174.900 0.110 0.000 0.979 213 G CA -0.003 45.173 45.100 0.126 0.000 0.641 213 G HN 0.738 nan 8.290 nan 0.000 0.530 214 H N 0.501 119.772 119.070 0.336 0.000 2.562 214 H HA 0.490 5.046 4.556 -0.000 0.000 0.352 214 H C 0.711 176.283 175.328 0.406 0.000 1.125 214 H CA 0.036 56.307 56.048 0.372 0.000 1.379 214 H CB 0.748 30.826 29.762 0.528 0.000 1.464 214 H HN 0.268 nan 8.280 nan 0.000 0.563 215 R N 2.290 123.069 120.500 0.466 0.000 2.393 215 R HA 0.502 4.842 4.340 -0.000 0.000 0.310 215 R C -0.348 176.174 176.300 0.371 0.000 0.968 215 R CA -0.517 55.840 56.100 0.429 0.000 0.867 215 R CB 1.304 31.687 30.300 0.137 0.000 1.124 215 R HN 0.451 nan 8.270 nan 0.000 0.450 216 I N 1.541 122.295 120.570 0.307 0.000 2.545 216 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 216 I C -0.205 175.842 176.117 -0.117 0.000 1.040 216 I CA -1.025 60.303 61.300 0.048 0.000 1.068 216 I CB 2.224 40.110 38.000 -0.191 0.000 1.251 216 I HN 0.602 nan 8.210 nan 0.000 0.424 217 A N 7.223 129.766 122.820 -0.462 0.000 2.316 217 A HA 0.494 4.814 4.320 -0.000 0.000 0.311 217 A C -0.117 177.145 177.584 -0.536 0.000 1.339 217 A CA -0.334 51.181 52.037 -0.870 0.000 0.960 217 A CB 0.007 18.207 19.000 -1.334 0.000 1.152 217 A HN 0.763 nan 8.150 nan 0.000 0.547 218 L N 3.492 124.507 121.223 -0.346 0.000 2.391 218 L HA 0.208 4.548 4.340 -0.000 0.000 0.249 218 L C 0.576 177.311 176.870 -0.226 0.000 1.308 218 L CA 0.183 54.862 54.840 -0.269 0.000 1.209 218 L CB -0.267 41.748 42.059 -0.073 0.000 1.401 218 L HN 0.755 nan 8.230 nan 0.000 0.416 219 T N -0.469 113.802 114.554 -0.472 0.000 2.952 219 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 219 T C 0.057 174.381 174.700 -0.628 0.000 1.064 219 T CA -0.335 61.587 62.100 -0.297 0.000 1.008 219 T CB 0.897 69.680 68.868 -0.141 0.000 1.078 219 T HN 0.211 nan 8.240 nan 0.000 0.459 220 F N 2.247 121.997 119.950 -0.333 0.000 2.682 220 F HA 0.430 4.957 4.527 -0.000 0.000 0.308 220 F C 0.961 176.182 175.800 -0.965 0.000 1.093 220 F CA -0.523 57.017 58.000 -0.768 0.000 1.244 220 F CB 0.742 39.150 39.000 -0.987 0.000 1.052 220 F HN 0.700 nan 8.300 nan 0.000 0.573 221 E N 0.108 120.130 120.200 -0.296 0.000 2.400 221 E HA 0.323 4.673 4.350 -0.000 0.000 0.285 221 E C -1.390 175.238 176.600 0.047 0.000 1.005 221 E CA -0.815 55.502 56.400 -0.138 0.000 0.816 221 E CB 1.653 31.358 29.700 0.008 0.000 1.220 221 E HN -0.032 nan 8.360 nan 0.000 0.426 222 T N 1.734 116.329 114.554 0.069 0.000 2.792 222 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 222 T C -0.210 174.590 174.700 0.167 0.000 0.990 222 T CA -0.701 61.480 62.100 0.135 0.000 0.960 222 T CB 0.617 69.518 68.868 0.055 0.000 0.939 222 T HN 0.408 nan 8.240 nan 0.000 0.439 223 L N 2.295 123.686 121.223 0.279 0.000 2.371 223 L HA 0.686 5.026 4.340 -0.000 0.000 0.262 223 L C 0.351 177.349 176.870 0.213 0.000 1.006 223 L CA -1.218 53.715 54.840 0.156 0.000 0.818 223 L CB 2.602 44.646 42.059 -0.025 0.000 1.354 223 L HN 0.900 nan 8.230 nan 0.000 0.415 224 S N 0.048 115.819 115.700 0.118 0.000 2.616 224 S HA 0.422 4.892 4.470 -0.000 0.000 0.277 224 S C -2.150 172.493 174.600 0.071 0.000 1.234 224 S CA -1.275 56.985 58.200 0.100 0.000 1.028 224 S CB 1.606 64.844 63.200 0.063 0.000 0.988 224 S HN 0.384 nan 8.310 nan 0.000 0.522 225 P HA -0.203 nan 4.420 nan 0.000 0.218 225 P C 1.716 178.951 177.300 -0.107 0.000 1.154 225 P CA 1.188 64.191 63.100 -0.162 0.000 0.872 225 P CB -0.094 30.835 31.700 -1.285 0.000 0.790 226 V N -0.453 119.407 119.914 -0.090 0.000 2.332 226 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 226 V C 2.066 178.185 176.094 0.042 0.000 1.055 226 V CA 2.040 64.365 62.300 0.042 0.000 1.038 226 V CB -1.053 30.812 31.823 0.070 0.000 0.651 226 V HN 0.151 nan 8.190 nan 0.000 0.450 227 Q N -0.510 119.303 119.800 0.022 0.000 2.079 227 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 227 Q C 2.332 178.311 176.000 -0.035 0.000 0.974 227 Q CA 1.928 57.733 55.803 0.003 0.000 0.840 227 Q CB -0.334 28.408 28.738 0.006 0.000 0.898 227 Q HN 0.625 nan 8.270 nan 0.000 0.430 228 V N 0.586 120.459 119.914 -0.068 0.000 2.282 228 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 228 V C 2.361 178.395 176.094 -0.101 0.000 1.057 228 V CA 1.761 63.947 62.300 -0.190 0.000 1.032 228 V CB -0.612 31.017 31.823 -0.324 0.000 0.645 228 V HN 0.533 nan 8.190 nan 0.000 0.447 229 C N -0.002 119.278 119.300 -0.035 0.000 2.429 229 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 229 C C 3.088 178.086 174.990 0.014 0.000 1.262 229 C CA 0.629 59.633 59.018 -0.024 0.000 1.733 229 C CB -1.390 26.411 27.740 0.101 0.000 2.010 229 C HN 0.648 nan 8.230 nan 0.000 0.483 230 A N 0.572 123.401 122.820 0.015 0.000 1.933 230 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 230 A C 2.351 179.922 177.584 -0.021 0.000 1.175 230 A CA 2.117 54.157 52.037 0.005 0.000 0.628 230 A CB -0.823 18.181 19.000 0.006 0.000 0.814 230 A HN 0.579 nan 8.150 nan 0.000 0.444 231 A N -1.293 121.505 122.820 -0.038 0.000 1.898 231 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 231 A C 1.939 179.430 177.584 -0.156 0.000 1.181 231 A CA 1.474 53.452 52.037 -0.098 0.000 0.620 231 A CB -0.724 18.199 19.000 -0.127 0.000 0.819 231 A HN 0.448 nan 8.150 nan 0.000 0.442 232 F N 0.140 119.900 119.950 -0.318 0.000 2.216 232 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 232 F C 2.927 178.557 175.800 -0.283 0.000 1.085 232 F CA 1.426 59.180 58.000 -0.410 0.000 1.326 232 F CB -0.295 38.340 39.000 -0.608 0.000 1.027 232 F HN 0.267 nan 8.300 nan 0.000 0.497 233 S N 0.063 115.756 115.700 -0.011 0.000 2.356 233 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 233 S C 2.296 176.874 174.600 -0.036 0.000 1.032 233 S CA 1.215 59.409 58.200 -0.009 0.000 1.005 233 S CB -0.109 63.095 63.200 0.007 0.000 0.867 233 S HN 0.313 nan 8.310 nan 0.000 0.449 234 R N 0.848 121.312 120.500 -0.060 0.000 2.075 234 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 234 R C 2.654 178.897 176.300 -0.094 0.000 1.126 234 R CA 1.211 57.271 56.100 -0.067 0.000 0.963 234 R CB -0.709 29.548 30.300 -0.072 0.000 0.858 234 R HN 0.482 nan 8.270 nan 0.000 0.435 235 A N 1.694 124.418 122.820 -0.160 0.000 1.845 235 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 235 A C 2.163 179.675 177.584 -0.120 0.000 1.195 235 A CA 1.361 53.279 52.037 -0.198 0.000 0.616 235 A CB -0.510 18.262 19.000 -0.381 0.000 0.832 235 A HN 0.186 nan 8.150 nan 0.000 0.443 236 L N -1.017 120.144 121.223 -0.105 0.000 2.446 236 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 236 L C 0.770 177.671 176.870 0.052 0.000 1.116 236 L CA 0.386 55.233 54.840 0.012 0.000 0.844 236 L CB -0.398 41.667 42.059 0.010 0.000 0.970 236 L HN 0.605 nan 8.230 nan 0.000 0.457 237 N N 2.000 120.710 118.700 0.016 0.000 2.663 237 N HA -0.196 4.544 4.740 -0.000 0.000 0.263 237 N C -0.753 174.790 175.510 0.055 0.000 1.109 237 N CA 0.503 53.570 53.050 0.029 0.000 0.701 237 N CB -0.327 38.178 38.487 0.030 0.000 0.879 237 N HN 0.459 nan 8.380 nan 0.000 0.550 238 R N 0.777 121.312 120.500 0.059 0.000 2.604 238 R HA 0.213 4.553 4.340 -0.000 0.000 0.261 238 R C -0.378 175.963 176.300 0.067 0.000 1.080 238 R CA -0.810 55.336 56.100 0.076 0.000 0.917 238 R CB 1.166 31.556 30.300 0.150 0.000 1.252 238 R HN 0.266 nan 8.270 nan 0.000 0.456 239 R N 2.455 122.982 120.500 0.046 0.000 2.435 239 R HA 0.110 4.449 4.340 -0.000 0.000 0.325 239 R C -0.733 175.604 176.300 0.062 0.000 1.149 239 R CA 0.092 56.216 56.100 0.040 0.000 0.995 239 R CB 0.039 30.352 30.300 0.022 0.000 1.008 239 R HN 0.258 nan 8.270 nan 0.000 0.470 240 V N 4.395 124.349 119.914 0.068 0.000 2.439 240 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 240 V C 0.061 176.195 176.094 0.068 0.000 1.039 240 V CA -0.436 61.909 62.300 0.074 0.000 0.913 240 V CB 1.689 33.527 31.823 0.024 0.000 0.983 240 V HN 0.768 nan 8.190 nan 0.000 0.460 241 T N 3.603 118.204 114.554 0.078 0.000 2.886 241 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 241 T C -1.075 173.701 174.700 0.127 0.000 1.012 241 T CA -0.514 61.641 62.100 0.091 0.000 0.982 241 T CB 1.554 70.455 68.868 0.055 0.000 1.018 241 T HN 0.478 nan 8.240 nan 0.000 0.451 242 Y N 2.282 122.590 120.300 0.013 0.000 2.323 242 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 242 Y C -1.001 174.866 175.900 -0.055 0.000 1.092 242 Y CA -1.095 56.976 58.100 -0.048 0.000 1.150 242 Y CB 0.955 39.388 38.460 -0.045 0.000 1.200 242 Y HN 0.492 nan 8.280 nan 0.000 0.472 243 V N 6.633 126.024 119.914 -0.871 0.000 2.482 243 V HA 0.197 4.317 4.120 -0.000 0.000 0.295 243 V C -0.628 174.935 176.094 -0.885 0.000 1.026 243 V CA -1.072 60.900 62.300 -0.547 0.000 0.856 243 V CB 1.446 33.318 31.823 0.083 0.000 1.001 243 V HN 0.675 nan 8.190 nan 0.000 0.424 244 Q N 4.259 123.644 119.800 -0.692 0.000 2.307 244 Q HA 0.323 4.663 4.340 -0.000 0.000 0.261 244 Q C -0.581 175.247 176.000 -0.286 0.000 1.051 244 Q CA 0.012 55.546 55.803 -0.448 0.000 0.911 244 Q CB 1.425 30.077 28.738 -0.144 0.000 1.227 244 Q HN 0.798 nan 8.270 nan 0.000 0.418 245 V N 3.075 122.821 119.914 -0.280 0.000 2.547 245 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 245 V C -2.219 173.765 176.094 -0.183 0.000 1.040 245 V CA -1.975 60.191 62.300 -0.224 0.000 0.913 245 V CB 1.400 33.083 31.823 -0.233 0.000 0.992 245 V HN 0.503 nan 8.190 nan 0.000 0.449 246 P HA -0.000 nan 4.420 nan 0.000 0.217 246 P C 0.146 177.362 177.300 -0.141 0.000 1.150 246 P CA 1.390 64.412 63.100 -0.130 0.000 0.832 246 P CB 0.194 31.828 31.700 -0.110 0.000 0.787 247 K N -1.018 119.295 120.400 -0.145 0.000 2.281 247 K HA 0.421 4.741 4.320 -0.000 0.000 0.242 247 K C -0.920 175.582 176.600 -0.162 0.000 0.971 247 K CA -1.106 55.095 56.287 -0.144 0.000 0.834 247 K CB 2.376 34.805 32.500 -0.118 0.000 1.181 247 K HN -0.398 nan 8.250 nan 0.000 0.435 248 V N 3.114 122.926 119.914 -0.170 0.000 2.397 248 V HA -0.009 4.111 4.120 -0.000 0.000 0.262 248 V C 0.040 176.056 176.094 -0.130 0.000 1.047 248 V CA -0.088 62.106 62.300 -0.176 0.000 1.003 248 V CB -0.128 31.570 31.823 -0.207 0.000 1.037 248 V HN 0.658 nan 8.190 nan 0.000 0.480 249 E N 5.741 125.882 120.200 -0.098 0.000 2.463 249 E HA 0.083 4.433 4.350 -0.000 0.000 0.248 249 E C -0.401 176.173 176.600 -0.043 0.000 1.106 249 E CA 0.215 56.578 56.400 -0.061 0.000 0.946 249 E CB 0.402 30.088 29.700 -0.025 0.000 0.971 249 E HN 0.581 nan 8.360 nan 0.000 0.478 250 I N 4.384 124.921 120.570 -0.055 0.000 2.313 250 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 250 I C 0.842 176.954 176.117 -0.009 0.000 1.091 250 I CA -0.222 61.048 61.300 -0.049 0.000 1.216 250 I CB 0.338 38.286 38.000 -0.086 0.000 1.434 250 I HN 0.320 nan 8.210 nan 0.000 0.487 251 K N 4.695 125.114 120.400 0.031 0.000 2.476 251 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 251 K C -0.142 176.500 176.600 0.069 0.000 1.025 251 K CA 0.129 56.447 56.287 0.051 0.000 1.138 251 K CB 0.025 32.569 32.500 0.074 0.000 0.860 251 K HN 0.509 nan 8.250 nan 0.000 0.515 252 V N -3.241 116.710 119.914 0.062 0.000 3.120 252 V HA 0.250 4.370 4.120 -0.000 0.000 0.303 252 V C -1.149 174.970 176.094 0.041 0.000 1.238 252 V CA -1.433 60.912 62.300 0.075 0.000 1.008 252 V CB 1.587 33.493 31.823 0.139 0.000 1.064 252 V HN 0.070 nan 8.190 nan 0.000 0.434 253 N N 2.444 121.170 118.700 0.042 0.000 2.452 253 N HA 0.584 5.324 4.740 -0.000 0.000 0.266 253 N C -0.463 175.063 175.510 0.026 0.000 1.175 253 N CA -0.110 52.956 53.050 0.026 0.000 0.945 253 N CB 0.761 39.265 38.487 0.029 0.000 1.063 253 N HN 0.827 nan 8.380 nan 0.000 0.472 254 I N -0.302 120.275 120.570 0.012 0.000 2.828 254 I HA 0.648 4.818 4.170 -0.000 0.000 0.302 254 I C -2.472 173.664 176.117 0.031 0.000 1.101 254 I CA -2.444 58.872 61.300 0.028 0.000 1.031 254 I CB 2.032 40.037 38.000 0.008 0.000 1.231 254 I HN 0.280 nan 8.210 nan 0.000 0.427 255 P HA 0.066 nan 4.420 nan 0.000 0.272 255 P C 1.118 178.447 177.300 0.049 0.000 1.223 255 P CA -0.384 62.743 63.100 0.046 0.000 0.784 255 P CB 1.550 33.279 31.700 0.047 0.000 0.923 256 V N 0.212 120.143 119.914 0.029 0.000 2.380 256 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 256 V C 2.392 178.507 176.094 0.035 0.000 1.063 256 V CA 2.171 64.483 62.300 0.020 0.000 1.055 256 V CB -2.292 29.538 31.823 0.011 0.000 0.657 256 V HN 0.689 nan 8.190 nan 0.000 0.455 257 G N -1.219 107.610 108.800 0.048 0.000 2.529 257 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 257 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 257 G C 1.613 176.577 174.900 0.107 0.000 1.177 257 G CA 1.442 46.574 45.100 0.054 0.000 0.773 257 G HN 0.665 nan 8.290 nan 0.000 0.573 258 Y N 0.744 121.022 120.300 -0.037 0.000 2.184 258 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 258 Y C 3.182 179.051 175.900 -0.052 0.000 1.129 258 Y CA 1.118 59.191 58.100 -0.045 0.000 1.144 258 Y CB -0.009 38.429 38.460 -0.037 0.000 0.995 258 Y HN 0.137 nan 8.280 nan 0.000 0.513 259 R N 0.781 121.291 120.500 0.016 0.000 2.112 259 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 259 R C 2.001 178.264 176.300 -0.061 0.000 1.137 259 R CA 2.426 58.473 56.100 -0.089 0.000 0.944 259 R CB -0.265 30.001 30.300 -0.057 0.000 0.857 259 R HN 0.470 nan 8.270 nan 0.000 0.435 260 E N -0.422 119.768 120.200 -0.017 0.000 2.110 260 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 260 E C 2.011 178.590 176.600 -0.036 0.000 0.988 260 E CA 1.354 57.740 56.400 -0.023 0.000 0.804 260 E CB -0.046 29.649 29.700 -0.009 0.000 0.745 260 E HN 0.279 nan 8.360 nan 0.000 0.458 261 Q N 1.122 120.920 119.800 -0.003 0.000 2.050 261 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 261 Q C 1.945 177.903 176.000 -0.069 0.000 0.980 261 Q CA 1.489 57.274 55.803 -0.031 0.000 0.840 261 Q CB -0.285 28.509 28.738 0.093 0.000 0.898 261 Q HN 0.303 nan 8.270 nan 0.000 0.424 262 L N 0.142 121.328 121.223 -0.061 0.000 2.093 262 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 262 L C 2.350 179.143 176.870 -0.128 0.000 1.085 262 L CA 1.445 56.203 54.840 -0.135 0.000 0.755 262 L CB -0.406 41.496 42.059 -0.263 0.000 0.904 262 L HN 0.303 nan 8.230 nan 0.000 0.435 263 E N 0.216 120.352 120.200 -0.107 0.000 2.118 263 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 263 E C 2.292 178.845 176.600 -0.078 0.000 0.992 263 E CA 1.201 57.547 56.400 -0.090 0.000 0.804 263 E CB -0.211 29.448 29.700 -0.069 0.000 0.741 263 E HN 0.526 nan 8.360 nan 0.000 0.458 264 A N 1.329 124.100 122.820 -0.083 0.000 1.898 264 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 264 A C 2.190 179.723 177.584 -0.086 0.000 1.181 264 A CA 0.919 52.905 52.037 -0.084 0.000 0.620 264 A CB -0.534 18.396 19.000 -0.117 0.000 0.819 264 A HN 0.121 nan 8.150 nan 0.000 0.442 265 I N -0.225 120.298 120.570 -0.079 0.000 2.163 265 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 265 I C 2.493 178.661 176.117 0.085 0.000 1.085 265 I CA 1.796 63.147 61.300 0.086 0.000 1.347 265 I CB -0.590 37.397 38.000 -0.021 0.000 1.044 265 I HN 0.454 nan 8.210 nan 0.000 0.408 266 E N 0.340 120.503 120.200 -0.061 0.000 2.086 266 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 266 E C 2.223 178.775 176.600 -0.080 0.000 1.012 266 E CA 1.936 58.277 56.400 -0.099 0.000 0.812 266 E CB -0.249 29.381 29.700 -0.117 0.000 0.743 266 E HN 0.357 nan 8.360 nan 0.000 0.453 267 V N 0.856 120.728 119.914 -0.070 0.000 2.244 267 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 267 V C 2.399 178.455 176.094 -0.064 0.000 1.042 267 V CA 1.517 63.774 62.300 -0.072 0.000 1.006 267 V CB -0.579 31.253 31.823 0.014 0.000 0.641 267 V HN 0.117 nan 8.190 nan 0.000 0.446 268 V N -0.422 119.424 119.914 -0.114 0.000 2.261 268 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 268 V C 2.171 177.912 176.094 -0.589 0.000 1.047 268 V CA 2.391 64.448 62.300 -0.406 0.000 1.015 268 V CB -0.765 30.606 31.823 -0.755 0.000 0.642 268 V HN 0.465 nan 8.190 nan 0.000 0.446 269 F N 0.514 120.403 119.950 -0.101 0.000 2.317 269 F HA 0.278 4.805 4.527 -0.000 0.000 0.290 269 F C 2.338 178.107 175.800 -0.053 0.000 1.075 269 F CA 0.940 58.928 58.000 -0.020 0.000 1.380 269 F CB -1.172 37.901 39.000 0.121 0.000 1.093 269 F HN 0.139 nan 8.300 nan 0.000 0.524 270 G N -0.217 108.610 108.800 0.047 0.000 2.496 270 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 270 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 270 G C 1.472 176.327 174.900 -0.075 0.000 1.234 270 G CA 0.788 45.865 45.100 -0.038 0.000 0.807 270 G HN 0.328 nan 8.290 nan 0.000 0.543 271 E N -0.281 119.828 120.200 -0.152 0.000 2.007 271 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 271 E C 2.181 178.620 176.600 -0.268 0.000 0.999 271 E CA 0.974 57.219 56.400 -0.258 0.000 0.811 271 E CB -0.131 29.317 29.700 -0.421 0.000 0.762 271 E HN 0.522 nan 8.360 nan 0.000 0.450 272 H N 0.323 119.347 119.070 -0.077 0.000 2.547 272 H HA 0.116 4.672 4.556 -0.000 0.000 0.266 272 H C 0.151 175.394 175.328 -0.143 0.000 0.988 272 H CA 0.514 56.514 56.048 -0.079 0.000 1.147 272 H CB 0.200 29.871 29.762 -0.152 0.000 1.365 272 H HN 0.162 nan 8.280 nan 0.000 0.589 273 K N 0.578 120.948 120.400 -0.051 0.000 3.490 273 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 273 K C -0.013 176.516 176.600 -0.119 0.000 0.916 273 K CA 0.346 56.622 56.287 -0.019 0.000 0.718 273 K CB -1.218 31.310 32.500 0.046 0.000 1.477 273 K HN 0.329 nan 8.250 nan 0.000 0.452 274 A N 1.108 123.688 122.820 -0.400 0.000 2.293 274 A HA 0.568 4.888 4.320 -0.000 0.000 0.302 274 A C -2.184 175.188 177.584 -0.354 0.000 1.119 274 A CA -1.447 50.189 52.037 -0.667 0.000 0.823 274 A CB 0.487 18.468 19.000 -1.700 0.000 1.097 274 A HN 0.014 nan 8.150 nan 0.000 0.491 275 P HA 0.048 nan 4.420 nan 0.000 0.268 275 P C 0.112 177.517 177.300 0.174 0.000 1.205 275 P CA 0.226 63.349 63.100 0.038 0.000 0.771 275 P CB 0.243 31.971 31.700 0.047 0.000 0.858 276 Y N 3.113 123.485 120.300 0.119 0.000 2.114 276 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 276 Y C 0.534 176.347 175.900 -0.146 0.000 1.143 276 Y CA 1.518 59.657 58.100 0.065 0.000 1.135 276 Y CB -0.043 38.181 38.460 -0.394 0.000 0.980 276 Y HN 0.173 nan 8.280 nan 0.000 0.499 277 F N 2.504 122.564 119.950 0.184 0.000 2.291 277 F HA 0.323 4.850 4.527 -0.000 0.000 0.368 277 F C -1.554 174.203 175.800 -0.072 0.000 1.085 277 F CA -3.618 54.413 58.000 0.052 0.000 1.165 277 F CB 0.569 39.637 39.000 0.113 0.000 1.429 277 F HN 0.008 nan 8.300 nan 0.000 0.503 278 P HA -0.131 nan 4.420 nan 0.000 0.222 278 P C 0.395 177.349 177.300 -0.577 0.000 1.147 278 P CA 0.682 63.554 63.100 -0.380 0.000 0.790 278 P CB 0.421 31.784 31.700 -0.561 0.000 0.780 279 L N 1.391 122.210 121.223 -0.675 0.000 2.593 279 L HA -0.018 4.322 4.340 -0.000 0.000 0.287 279 L C -1.006 175.718 176.870 -0.244 0.000 1.243 279 L CA -0.266 54.242 54.840 -0.553 0.000 0.890 279 L CB -1.200 40.449 42.059 -0.683 0.000 1.134 279 L HN -0.085 nan 8.230 nan 0.000 0.502 280 P HA -0.203 nan 4.420 nan 0.000 0.216 280 P C 1.101 178.365 177.300 -0.060 0.000 1.150 280 P CA 1.417 64.490 63.100 -0.044 0.000 0.843 280 P CB 0.070 31.764 31.700 -0.009 0.000 0.787 281 E N -1.464 118.634 120.200 -0.170 0.000 2.268 281 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 281 E C 1.631 178.237 176.600 0.009 0.000 0.995 281 E CA 0.908 57.216 56.400 -0.153 0.000 0.836 281 E CB -0.887 28.622 29.700 -0.318 0.000 0.763 281 E HN 0.351 nan 8.360 nan 0.000 0.491 282 F N 1.409 121.293 119.950 -0.111 0.000 2.500 282 F HA 0.139 4.666 4.527 -0.000 0.000 0.285 282 F C 1.538 177.330 175.800 -0.014 0.000 1.088 282 F CA -0.616 57.323 58.000 -0.102 0.000 1.432 282 F CB 0.495 39.402 39.000 -0.154 0.000 1.131 282 F HN -0.127 nan 8.300 nan 0.000 0.582 317 V N 0.890 120.797 119.914 -0.012 0.000 2.511 317 V HA -0.259 3.861 4.120 -0.000 0.000 0.257 317 V C 1.967 177.965 176.094 -0.161 0.000 1.088 317 V CA 3.042 65.305 62.300 -0.061 0.000 1.098 317 V CB -0.687 31.115 31.823 -0.034 0.000 0.674 317 V HN 0.940 nan 8.190 nan 0.000 0.470 318 T N -4.300 110.158 114.554 -0.160 0.000 3.100 318 T HA -0.034 4.316 4.350 -0.000 0.000 0.253 318 T C 1.324 175.878 174.700 -0.244 0.000 1.118 318 T CA 0.694 62.634 62.100 -0.266 0.000 1.058 318 T CB -0.314 68.390 68.868 -0.272 0.000 0.953 318 T HN 0.498 nan 8.240 nan 0.000 0.515 319 D N 2.188 122.508 120.400 -0.133 0.000 2.108 319 D HA -0.126 4.514 4.640 -0.000 0.000 0.190 319 D C 1.991 178.246 176.300 -0.075 0.000 0.995 319 D CA 1.588 55.544 54.000 -0.074 0.000 0.834 319 D CB -0.481 40.307 40.800 -0.019 0.000 0.967 319 D HN 0.502 nan 8.370 nan 0.000 0.446 320 E N 0.275 120.431 120.200 -0.073 0.000 2.070 320 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 320 E C 1.971 178.492 176.600 -0.132 0.000 1.004 320 E CA 1.532 57.907 56.400 -0.042 0.000 0.805 320 E CB -0.202 29.482 29.700 -0.027 0.000 0.744 320 E HN 0.245 nan 8.360 nan 0.000 0.451 321 A N 0.822 123.448 122.820 -0.323 0.000 1.851 321 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 321 A C 2.113 179.582 177.584 -0.191 0.000 1.195 321 A CA 1.996 53.715 52.037 -0.531 0.000 0.622 321 A CB -0.626 17.617 19.000 -1.262 0.000 0.831 321 A HN 0.187 nan 8.150 nan 0.000 0.444 322 R N -0.241 120.155 120.500 -0.175 0.000 2.139 322 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 322 R C 2.108 178.518 176.300 0.185 0.000 1.145 322 R CA 1.672 57.850 56.100 0.130 0.000 0.976 322 R CB -0.289 30.046 30.300 0.059 0.000 0.866 322 R HN 0.550 nan 8.270 nan 0.000 0.449 323 K N 0.342 120.809 120.400 0.112 0.000 2.155 323 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 323 K C 2.041 178.748 176.600 0.179 0.000 1.052 323 K CA 0.855 57.222 56.287 0.134 0.000 0.948 323 K CB 0.017 32.587 32.500 0.118 0.000 0.728 323 K HN 0.169 nan 8.250 nan 0.000 0.448 324 L N -0.826 120.512 121.223 0.192 0.000 2.131 324 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 324 L C 0.998 178.098 176.870 0.384 0.000 1.087 324 L CA 0.481 55.456 54.840 0.225 0.000 0.767 324 L CB 0.144 42.260 42.059 0.095 0.000 0.917 324 L HN 0.307 nan 8.230 nan 0.000 0.441 325 W N -0.241 121.199 121.300 0.232 0.000 2.802 325 W HA 0.194 4.854 4.660 -0.000 0.000 0.331 325 W C 0.225 176.939 176.519 0.325 0.000 1.021 325 W CA -0.564 56.910 57.345 0.215 0.000 1.259 325 W CB 1.643 31.189 29.460 0.144 0.000 1.323 325 W HN -0.081 nan 8.180 nan 0.000 0.432 326 S N 2.123 117.613 115.700 -0.351 0.000 2.556 326 S HA 0.154 4.624 4.470 -0.000 0.000 0.216 326 S C 0.974 175.200 174.600 -0.623 0.000 0.970 326 S CA 0.424 58.489 58.200 -0.226 0.000 0.912 326 S CB 0.641 63.774 63.200 -0.112 0.000 0.790 326 S HN 0.570 nan 8.310 nan 0.000 0.504 327 G N 2.709 110.598 108.800 -1.518 0.000 3.814 327 G HA2 0.313 4.273 3.960 -0.000 0.000 0.293 327 G HA3 0.313 4.273 3.960 -0.000 0.000 0.293 327 G C 0.324 174.916 174.900 -0.514 0.000 1.243 327 G CA -1.035 43.406 45.100 -1.100 0.000 1.053 327 G HN 0.575 nan 8.290 nan 0.000 0.562 328 W N -0.192 120.768 121.300 -0.566 0.000 2.126 328 W HA 0.522 5.182 4.660 -0.000 0.000 0.346 328 W C -0.192 176.217 176.519 -0.183 0.000 1.279 328 W CA -1.352 55.824 57.345 -0.283 0.000 1.259 328 W CB 0.496 29.631 29.460 -0.542 0.000 1.133 328 W HN 0.033 nan 8.180 nan 0.000 0.592 329 R N 2.549 123.053 120.500 0.008 0.000 2.310 329 R HA 0.134 4.474 4.340 -0.000 0.000 0.324 329 R C -0.218 176.129 176.300 0.078 0.000 0.955 329 R CA -0.462 55.486 56.100 -0.252 0.000 0.830 329 R CB 0.575 30.445 30.300 -0.717 0.000 1.154 329 R HN 0.506 nan 8.270 nan 0.000 0.458 330 D N 3.501 123.930 120.400 0.050 0.000 2.433 330 D HA -0.029 4.611 4.640 -0.000 0.000 0.255 330 D C 1.031 177.365 176.300 0.056 0.000 1.226 330 D CA -0.564 53.552 54.000 0.194 0.000 1.015 330 D CB 0.544 41.439 40.800 0.158 0.000 1.091 330 D HN 0.377 nan 8.370 nan 0.000 0.527 331 M N -0.398 119.215 119.600 0.022 0.000 2.080 331 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 331 M C 1.850 178.039 176.300 -0.185 0.000 1.068 331 M CA 1.879 57.136 55.300 -0.072 0.000 1.109 331 M CB -0.648 31.845 32.600 -0.178 0.000 1.342 331 M HN 0.682 nan 8.290 nan 0.000 0.405 332 E N -0.520 119.568 120.200 -0.187 0.000 2.058 332 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 332 E C 1.980 178.432 176.600 -0.247 0.000 0.997 332 E CA 1.859 58.112 56.400 -0.245 0.000 0.801 332 E CB -0.271 29.328 29.700 -0.169 0.000 0.746 332 E HN 0.729 nan 8.360 nan 0.000 0.450 333 E N -0.665 119.430 120.200 -0.176 0.000 2.077 333 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 333 E C 1.982 178.484 176.600 -0.164 0.000 0.989 333 E CA 1.186 57.486 56.400 -0.166 0.000 0.800 333 E CB -0.327 29.276 29.700 -0.163 0.000 0.746 333 E HN 0.450 nan 8.360 nan 0.000 0.452 334 Y N 0.812 120.984 120.300 -0.213 0.000 2.049 334 Y HA -0.292 4.258 4.550 -0.000 0.000 0.277 334 Y C 2.275 178.041 175.900 -0.224 0.000 1.143 334 Y CA 2.274 60.272 58.100 -0.170 0.000 1.115 334 Y CB -0.661 37.721 38.460 -0.131 0.000 0.975 334 Y HN 0.142 nan 8.280 nan 0.000 0.487 335 A N 1.060 123.402 122.820 -0.797 0.000 1.903 335 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 335 A C 2.313 179.533 177.584 -0.607 0.000 1.191 335 A CA 2.263 53.611 52.037 -1.149 0.000 0.638 335 A CB -0.829 17.122 19.000 -1.748 0.000 0.823 335 A HN 0.601 nan 8.150 nan 0.000 0.451 336 R N -0.950 119.295 120.500 -0.426 0.000 2.064 336 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 336 R C 2.123 178.320 176.300 -0.171 0.000 1.144 336 R CA 1.422 57.383 56.100 -0.232 0.000 0.932 336 R CB -0.383 29.805 30.300 -0.187 0.000 0.833 336 R HN 0.555 nan 8.270 nan 0.000 0.429 337 E N 0.107 120.200 120.200 -0.179 0.000 2.216 337 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 337 E C 2.013 178.538 176.600 -0.125 0.000 0.988 337 E CA 0.898 57.223 56.400 -0.125 0.000 0.834 337 E CB 0.231 29.874 29.700 -0.094 0.000 0.772 337 E HN 0.170 nan 8.360 nan 0.000 0.479 338 V N 0.126 119.911 119.914 -0.215 0.000 2.854 338 V HA -0.033 4.087 4.120 -0.000 0.000 0.236 338 V C 1.918 177.878 176.094 -0.223 0.000 1.157 338 V CA 0.352 62.548 62.300 -0.173 0.000 1.187 338 V CB -0.670 31.137 31.823 -0.027 0.000 0.949 338 V HN 0.029 nan 8.190 nan 0.000 0.488 339 F N 2.841 122.376 119.950 -0.691 0.000 2.048 339 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 339 F C -0.187 175.575 175.800 -0.063 0.000 1.109 339 F CA 2.950 60.721 58.000 -0.381 0.000 1.214 339 F CB -1.689 37.046 39.000 -0.442 0.000 0.963 339 F HN 0.199 nan 8.300 nan 0.000 0.491 340 P HA -0.231 nan 4.420 nan 0.000 0.214 340 P C 2.047 179.177 177.300 -0.283 0.000 1.163 340 P CA 2.063 65.065 63.100 -0.162 0.000 0.889 340 P CB -0.171 31.480 31.700 -0.082 0.000 0.790 341 I N -0.213 120.247 120.570 -0.183 0.000 2.226 341 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 341 I C 2.080 178.117 176.117 -0.133 0.000 1.100 341 I CA 1.610 62.822 61.300 -0.146 0.000 1.374 341 I CB -1.709 36.238 38.000 -0.088 0.000 1.057 341 I HN 0.146 nan 8.210 nan 0.000 0.413 342 E N 0.359 120.487 120.200 -0.120 0.000 2.047 342 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 342 E C 2.046 178.568 176.600 -0.130 0.000 0.987 342 E CA 0.722 57.080 56.400 -0.071 0.000 0.799 342 E CB -0.064 29.643 29.700 0.012 0.000 0.752 342 E HN 0.458 nan 8.360 nan 0.000 0.449 343 E N 1.131 121.174 120.200 -0.262 0.000 2.023 343 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 343 E C 2.084 178.560 176.600 -0.206 0.000 1.003 343 E CA 1.126 57.381 56.400 -0.242 0.000 0.809 343 E CB -0.258 29.262 29.700 -0.300 0.000 0.755 343 E HN 0.330 nan 8.360 nan 0.000 0.449 344 E N 0.511 120.536 120.200 -0.293 0.000 2.130 344 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 344 E C 1.825 178.339 176.600 -0.142 0.000 0.998 344 E CA 1.204 57.453 56.400 -0.251 0.000 0.806 344 E CB -0.052 29.488 29.700 -0.267 0.000 0.738 344 E HN 0.207 nan 8.360 nan 0.000 0.459 345 A N 0.501 123.255 122.820 -0.110 0.000 2.119 345 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 345 A C 1.508 179.073 177.584 -0.031 0.000 1.153 345 A CA 0.727 52.730 52.037 -0.058 0.000 0.692 345 A CB -0.053 18.925 19.000 -0.037 0.000 0.799 345 A HN 0.208 nan 8.150 nan 0.000 0.458 346 N N -0.395 118.283 118.700 -0.037 0.000 2.276 346 N HA 0.197 4.937 4.740 -0.000 0.000 0.212 346 N C 0.820 176.324 175.510 -0.010 0.000 1.127 346 N CA 0.848 53.894 53.050 -0.006 0.000 0.834 346 N CB 0.592 39.080 38.487 0.002 0.000 1.014 346 N HN 0.564 nan 8.380 nan 0.000 0.491 347 G N 0.668 109.450 108.800 -0.029 0.000 2.132 347 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 347 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 347 G C -0.061 174.822 174.900 -0.029 0.000 1.000 347 G CA -0.081 45.005 45.100 -0.024 0.000 0.693 347 G HN 0.237 nan 8.290 nan 0.000 0.515 348 L N -0.461 120.723 121.223 -0.065 0.000 2.347 348 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 348 L C 0.828 177.595 176.870 -0.172 0.000 1.019 348 L CA -0.259 54.541 54.840 -0.067 0.000 0.806 348 L CB 1.267 43.317 42.059 -0.016 0.000 1.339 348 L HN 0.226 nan 8.230 nan 0.000 0.463 349 D N -2.970 117.324 120.400 -0.175 0.000 2.530 349 D HA -0.089 4.551 4.640 -0.000 0.000 0.290 349 D C 1.021 177.228 176.300 -0.155 0.000 1.398 349 D CA -0.364 53.514 54.000 -0.203 0.000 0.848 349 D CB -0.536 40.213 40.800 -0.085 0.000 1.279 349 D HN 0.648 nan 8.370 nan 0.000 0.483 350 W N 1.743 123.065 121.300 0.037 0.000 2.436 350 W HA -0.040 4.620 4.660 -0.000 0.000 0.261 350 W C 0.559 177.116 176.519 0.063 0.000 1.222 350 W CA 0.421 57.795 57.345 0.048 0.000 1.191 350 W CB -0.833 28.672 29.460 0.075 0.000 1.132 350 W HN 0.022 nan 8.180 nan 0.000 0.596 351 M N 0.154 119.563 119.600 -0.317 0.000 3.076 351 M HA 0.544 5.024 4.480 -0.000 0.000 0.296 351 M C -1.343 174.859 176.300 -0.164 0.000 1.185 351 M CA -0.453 54.698 55.300 -0.248 0.000 0.932 351 M CB -1.132 31.053 32.600 -0.690 0.000 1.288 351 M HN 0.001 nan 8.290 nan 0.000 0.536 352 L N 0.000 121.181 121.223 -0.070 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 352 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502