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_B 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 SRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQRVTDEAR 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 0.010 0.000 1.003 3 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 4 Q N 2.535 122.337 119.800 0.003 0.000 2.361 4 Q HA 0.171 4.511 4.340 -0.000 0.000 0.276 4 Q C -0.166 175.810 176.000 -0.040 0.000 1.022 4 Q CA 0.436 56.228 55.803 -0.018 0.000 0.898 4 Q CB 0.347 29.079 28.738 -0.010 0.000 1.246 4 Q HN 0.009 nan 8.270 nan 0.000 0.410 5 K N 2.620 122.936 120.400 -0.140 0.000 2.297 5 K HA 0.237 4.557 4.320 -0.000 0.000 0.286 5 K C 0.316 176.883 176.600 -0.055 0.000 1.053 5 K CA -0.271 55.765 56.287 -0.419 0.000 0.940 5 K CB 0.808 32.934 32.500 -0.623 0.000 1.019 5 K HN 0.313 nan 8.250 nan 0.000 0.475 6 K N 1.171 121.718 120.400 0.245 0.000 2.240 6 K HA 0.322 4.642 4.320 -0.000 0.000 0.237 6 K C 0.047 176.840 176.600 0.323 0.000 1.027 6 K CA -0.581 55.912 56.287 0.343 0.000 0.937 6 K CB 0.706 33.379 32.500 0.288 0.000 1.171 6 K HN 0.348 nan 8.250 nan 0.000 0.479 7 T N 1.813 116.477 114.554 0.183 0.000 2.733 7 T HA 0.421 4.771 4.350 -0.000 0.000 0.294 7 T C 0.325 175.006 174.700 -0.031 0.000 0.956 7 T CA -0.450 61.677 62.100 0.045 0.000 0.987 7 T CB 0.057 68.854 68.868 -0.119 0.000 0.920 7 T HN 0.255 nan 8.240 nan 0.000 0.470 8 I N 2.746 123.300 120.570 -0.026 0.000 2.359 8 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 8 I C 0.445 176.561 176.117 -0.001 0.000 0.987 8 I CA -1.033 60.217 61.300 -0.083 0.000 1.225 8 I CB 1.349 39.250 38.000 -0.165 0.000 1.366 8 I HN 0.568 nan 8.210 nan 0.000 0.466 9 A N 6.779 129.617 122.820 0.029 0.000 2.290 9 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 9 A C -0.483 177.100 177.584 -0.001 0.000 1.202 9 A CA -0.411 51.616 52.037 -0.017 0.000 0.837 9 A CB 0.841 19.777 19.000 -0.107 0.000 1.139 9 A HN 0.492 nan 8.150 nan 0.000 0.509 10 V N 2.492 122.398 119.914 -0.014 0.000 2.962 10 V HA 0.702 4.822 4.120 -0.000 0.000 0.313 10 V C -0.042 176.038 176.094 -0.023 0.000 1.099 10 V CA -0.578 61.733 62.300 0.018 0.000 0.971 10 V CB 1.733 33.614 31.823 0.096 0.000 1.028 10 V HN 1.112 nan 8.190 nan 0.000 0.430 11 V N -0.403 119.491 119.914 -0.033 0.000 2.960 11 V HA 0.641 4.761 4.120 -0.000 0.000 0.315 11 V C 0.407 176.503 176.094 0.003 0.000 1.087 11 V CA -0.439 61.850 62.300 -0.018 0.000 0.982 11 V CB 1.472 33.283 31.823 -0.021 0.000 1.039 11 V HN 1.057 nan 8.190 nan 0.000 0.437 12 N N 0.360 119.076 118.700 0.026 0.000 2.740 12 N HA -0.258 4.482 4.740 -0.000 0.000 0.248 12 N C 1.237 176.771 175.510 0.040 0.000 1.062 12 N CA 0.536 53.607 53.050 0.034 0.000 0.704 12 N CB -0.511 37.986 38.487 0.018 0.000 0.968 12 N HN 1.405 nan 8.380 nan 0.000 0.547 13 A N -0.047 122.798 122.820 0.041 0.000 1.997 13 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 13 A C 2.209 179.810 177.584 0.028 0.000 1.172 13 A CA 2.437 54.497 52.037 0.038 0.000 0.645 13 A CB -0.891 18.125 19.000 0.026 0.000 0.813 13 A HN 0.840 nan 8.150 nan 0.000 0.454 14 T N -2.619 111.951 114.554 0.026 0.000 3.088 14 T HA 0.321 4.671 4.350 -0.000 0.000 0.259 14 T C 1.069 175.776 174.700 0.013 0.000 1.122 14 T CA 0.465 62.574 62.100 0.015 0.000 1.095 14 T CB -0.585 68.294 68.868 0.018 0.000 0.930 14 T HN 0.576 nan 8.240 nan 0.000 0.508 15 G N 0.779 109.594 108.800 0.025 0.000 2.630 15 G HA2 0.221 4.181 3.960 -0.000 0.000 0.236 15 G HA3 0.221 4.181 3.960 -0.000 0.000 0.236 15 G C 0.696 175.602 174.900 0.010 0.000 1.248 15 G CA -0.734 44.384 45.100 0.029 0.000 0.844 15 G HN 0.350 nan 8.290 nan 0.000 0.588 16 R N 0.074 120.562 120.500 -0.019 0.000 2.120 16 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 16 R C 2.751 178.973 176.300 -0.130 0.000 1.123 16 R CA 1.678 57.705 56.100 -0.122 0.000 0.975 16 R CB -0.073 30.058 30.300 -0.281 0.000 0.866 16 R HN 0.698 nan 8.270 nan 0.000 0.446 17 Q N -0.137 119.643 119.800 -0.034 0.000 1.990 17 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 17 Q C 2.301 178.354 176.000 0.088 0.000 0.980 17 Q CA 1.483 57.312 55.803 0.044 0.000 0.832 17 Q CB -0.174 28.727 28.738 0.271 0.000 0.897 17 Q HN 0.337 nan 8.270 nan 0.000 0.427 18 A N 1.305 124.264 122.820 0.230 0.000 1.883 18 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 18 A C 2.323 179.937 177.584 0.050 0.000 1.186 18 A CA 1.902 54.071 52.037 0.220 0.000 0.624 18 A CB -1.021 18.083 19.000 0.174 0.000 0.822 18 A HN 0.430 nan 8.150 nan 0.000 0.444 19 A N -0.922 121.904 122.820 0.009 0.000 1.883 19 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 19 A C 2.490 180.033 177.584 -0.068 0.000 1.186 19 A CA 2.357 54.377 52.037 -0.028 0.000 0.624 19 A CB -1.125 17.856 19.000 -0.032 0.000 0.822 19 A HN 0.579 nan 8.150 nan 0.000 0.444 20 S N -0.678 114.961 115.700 -0.101 0.000 2.353 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 20 S C 1.973 176.471 174.600 -0.170 0.000 1.035 20 S CA 1.773 59.887 58.200 -0.143 0.000 1.025 20 S CB -0.515 62.580 63.200 -0.176 0.000 0.902 20 S HN 0.629 nan 8.310 nan 0.000 0.440 21 L N 1.549 122.650 121.223 -0.204 0.000 2.042 21 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 21 L C 2.023 178.815 176.870 -0.129 0.000 1.076 21 L CA 1.731 56.436 54.840 -0.224 0.000 0.749 21 L CB -0.637 41.224 42.059 -0.330 0.000 0.893 21 L HN 0.452 nan 8.230 nan 0.000 0.432 22 I N -0.771 119.753 120.570 -0.077 0.000 2.179 22 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 22 I C 2.674 178.755 176.117 -0.061 0.000 1.088 22 I CA 1.237 62.509 61.300 -0.047 0.000 1.357 22 I CB -0.387 37.599 38.000 -0.023 0.000 1.051 22 I HN 0.263 nan 8.210 nan 0.000 0.409 23 R N 0.580 121.036 120.500 -0.073 0.000 2.097 23 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 23 R C 2.384 178.633 176.300 -0.085 0.000 1.135 23 R CA 2.216 58.271 56.100 -0.075 0.000 0.934 23 R CB -1.003 29.248 30.300 -0.082 0.000 0.846 23 R HN 0.416 nan 8.270 nan 0.000 0.431 24 V N -1.058 118.787 119.914 -0.115 0.000 2.343 24 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 24 V C 2.346 178.396 176.094 -0.074 0.000 1.051 24 V CA 1.870 64.095 62.300 -0.124 0.000 1.036 24 V CB -1.091 30.614 31.823 -0.197 0.000 0.654 24 V HN 0.315 nan 8.190 nan 0.000 0.451 25 A N 0.933 123.712 122.820 -0.069 0.000 1.858 25 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 25 A C 2.557 180.173 177.584 0.055 0.000 1.190 25 A CA 2.792 54.823 52.037 -0.010 0.000 0.617 25 A CB -1.304 17.645 19.000 -0.085 0.000 0.827 25 A HN 1.047 nan 8.150 nan 0.000 0.443 26 A N -0.182 122.633 122.820 -0.007 0.000 1.902 26 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 26 A C 2.515 180.073 177.584 -0.043 0.000 1.181 26 A CA 2.228 54.245 52.037 -0.032 0.000 0.623 26 A CB -1.080 17.888 19.000 -0.053 0.000 0.818 26 A HN 1.139 nan 8.150 nan 0.000 0.443 27 A N -0.063 122.733 122.820 -0.041 0.000 1.908 27 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 27 A C 2.175 179.736 177.584 -0.038 0.000 1.181 27 A CA 2.259 54.268 52.037 -0.047 0.000 0.627 27 A CB -1.192 17.775 19.000 -0.055 0.000 0.818 27 A HN 1.187 nan 8.150 nan 0.000 0.445 28 V N -3.954 115.954 119.914 -0.010 0.000 3.461 28 V HA 0.491 4.611 4.120 -0.000 0.000 0.267 28 V C 1.398 177.453 176.094 -0.064 0.000 1.186 28 V CA 1.032 63.326 62.300 -0.010 0.000 1.154 28 V CB -0.669 31.182 31.823 0.047 0.000 0.802 28 V HN 1.502 nan 8.190 nan 0.000 0.474 29 G N -0.839 107.913 108.800 -0.079 0.000 2.192 29 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.193 29 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.193 29 G C -0.054 174.725 174.900 -0.202 0.000 0.999 29 G CA 0.021 45.028 45.100 -0.155 0.000 0.659 29 G HN 0.659 nan 8.290 nan 0.000 0.503 30 H N 0.301 119.328 119.070 -0.070 0.000 2.511 30 H HA 0.431 4.987 4.556 -0.000 0.000 0.346 30 H C 0.007 175.287 175.328 -0.080 0.000 1.128 30 H CA -0.037 55.993 56.048 -0.030 0.000 1.342 30 H CB 0.754 30.496 29.762 -0.033 0.000 1.470 30 H HN 0.342 nan 8.280 nan 0.000 0.546 31 H N 0.614 119.738 119.070 0.090 0.000 2.548 31 H HA 0.233 4.789 4.556 -0.000 0.000 0.331 31 H C -0.231 175.118 175.328 0.035 0.000 1.093 31 H CA -0.219 55.853 56.048 0.041 0.000 1.367 31 H CB 0.837 30.613 29.762 0.022 0.000 1.455 31 H HN 0.174 nan 8.280 nan 0.000 0.519 32 V N 4.503 124.477 119.914 0.100 0.000 2.581 32 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 32 V C -0.047 176.086 176.094 0.065 0.000 1.041 32 V CA -0.858 61.478 62.300 0.060 0.000 0.907 32 V CB 1.701 33.536 31.823 0.021 0.000 0.994 32 V HN 0.748 nan 8.190 nan 0.000 0.442 33 R N 2.733 123.278 120.500 0.074 0.000 2.435 33 R HA 0.785 5.125 4.340 -0.000 0.000 0.308 33 R C -0.745 175.624 176.300 0.115 0.000 0.975 33 R CA -0.276 55.909 56.100 0.143 0.000 0.867 33 R CB 1.954 32.359 30.300 0.175 0.000 1.171 33 R HN 0.835 nan 8.270 nan 0.000 0.470 34 A N 2.349 125.237 122.820 0.114 0.000 2.386 34 A HA 0.385 4.705 4.320 -0.000 0.000 0.311 34 A C -1.201 176.461 177.584 0.131 0.000 1.068 34 A CA -0.695 51.392 52.037 0.084 0.000 0.743 34 A CB 1.946 20.965 19.000 0.032 0.000 1.258 34 A HN 0.505 nan 8.150 nan 0.000 0.429 35 Q N 1.479 121.336 119.800 0.096 0.000 2.271 35 Q HA 0.593 4.933 4.340 -0.000 0.000 0.258 35 Q C -1.060 174.981 176.000 0.068 0.000 0.936 35 Q CA -0.380 55.484 55.803 0.103 0.000 0.909 35 Q CB 1.466 30.236 28.738 0.054 0.000 1.253 35 Q HN 1.173 nan 8.270 nan 0.000 0.440 36 V N 1.477 121.432 119.914 0.067 0.000 2.962 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.313 36 V C 0.854 176.995 176.094 0.078 0.000 1.099 36 V CA -0.727 61.613 62.300 0.066 0.000 0.971 36 V CB 1.656 33.502 31.823 0.038 0.000 1.028 36 V HN 1.000 nan 8.190 nan 0.000 0.430 37 H N 1.664 120.745 119.070 0.018 0.000 2.436 37 H HA 0.229 4.785 4.556 -0.000 0.000 0.294 37 H C 0.688 176.025 175.328 0.015 0.000 1.048 37 H CA 1.563 57.621 56.048 0.018 0.000 1.353 37 H CB 0.812 30.582 29.762 0.013 0.000 1.414 37 H HN 0.824 nan 8.280 nan 0.000 0.536 38 S N -0.750 115.004 115.700 0.091 0.000 2.536 38 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 38 S C 0.362 174.980 174.600 0.029 0.000 1.134 38 S CA -0.752 57.473 58.200 0.043 0.000 0.897 38 S CB 1.128 64.406 63.200 0.129 0.000 1.094 38 S HN 0.261 nan 8.310 nan 0.000 0.473 39 L N 2.575 123.800 121.223 0.003 0.000 2.599 39 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 39 L C 0.378 177.249 176.870 0.002 0.000 1.141 39 L CA 0.501 55.338 54.840 -0.005 0.000 0.877 39 L CB -0.128 41.919 42.059 -0.020 0.000 1.009 39 L HN 0.461 nan 8.230 nan 0.000 0.447 40 K N 0.792 121.201 120.400 0.015 0.000 2.234 40 K HA 0.624 4.944 4.320 -0.000 0.000 0.277 40 K C 0.013 176.625 176.600 0.021 0.000 1.038 40 K CA -0.204 56.093 56.287 0.016 0.000 0.888 40 K CB 1.638 34.151 32.500 0.021 0.000 1.091 40 K HN 0.068 nan 8.250 nan 0.000 0.467 41 G N 1.289 110.097 108.800 0.013 0.000 2.337 41 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.310 41 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.310 41 G C -0.360 174.544 174.900 0.006 0.000 1.534 41 G CA -0.939 44.169 45.100 0.013 0.000 0.982 41 G HN 0.455 nan 8.290 nan 0.000 0.672 42 L N 1.166 122.392 121.223 0.006 0.000 1.989 42 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 42 L C 2.807 179.675 176.870 -0.003 0.000 1.071 42 L CA 1.992 56.833 54.840 0.002 0.000 0.749 42 L CB -0.411 41.651 42.059 0.004 0.000 0.890 42 L HN 0.662 nan 8.230 nan 0.000 0.431 43 I N -0.057 120.512 120.570 -0.002 0.000 2.226 43 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 43 I C 2.715 178.828 176.117 -0.008 0.000 1.100 43 I CA 1.439 62.736 61.300 -0.006 0.000 1.374 43 I CB -2.139 35.858 38.000 -0.004 0.000 1.057 43 I HN 0.364 nan 8.210 nan 0.000 0.413 44 A N 1.771 124.589 122.820 -0.003 0.000 1.851 44 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 44 A C 2.284 179.859 177.584 -0.016 0.000 1.195 44 A CA 2.258 54.292 52.037 -0.006 0.000 0.622 44 A CB -0.946 18.056 19.000 0.002 0.000 0.831 44 A HN 0.640 nan 8.150 nan 0.000 0.444 45 E N -0.245 119.947 120.200 -0.013 0.000 2.058 45 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 45 E C 1.951 178.538 176.600 -0.022 0.000 0.997 45 E CA 1.462 57.851 56.400 -0.018 0.000 0.801 45 E CB -0.521 29.171 29.700 -0.013 0.000 0.746 45 E HN 0.741 nan 8.360 nan 0.000 0.450 46 E N 0.926 121.114 120.200 -0.020 0.000 2.049 46 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 46 E C 2.238 178.820 176.600 -0.030 0.000 1.007 46 E CA 1.624 58.010 56.400 -0.024 0.000 0.809 46 E CB -0.107 29.579 29.700 -0.022 0.000 0.749 46 E HN 0.391 nan 8.360 nan 0.000 0.450 47 L N 0.707 121.913 121.223 -0.030 0.000 1.976 47 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 47 L C 3.021 179.864 176.870 -0.045 0.000 1.071 47 L CA 1.928 56.747 54.840 -0.035 0.000 0.746 47 L CB -1.002 41.039 42.059 -0.030 0.000 0.890 47 L HN 0.314 nan 8.230 nan 0.000 0.432 48 Q N 0.586 120.358 119.800 -0.047 0.000 2.152 48 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 48 Q C 2.121 178.089 176.000 -0.052 0.000 0.985 48 Q CA 1.866 57.633 55.803 -0.059 0.000 0.863 48 Q CB -0.516 28.189 28.738 -0.055 0.000 0.904 48 Q HN 0.460 nan 8.270 nan 0.000 0.422 49 A N 1.466 124.261 122.820 -0.042 0.000 1.969 49 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 49 A C 1.247 178.807 177.584 -0.041 0.000 1.169 49 A CA 0.334 52.349 52.037 -0.038 0.000 0.635 49 A CB -0.531 18.450 19.000 -0.032 0.000 0.810 49 A HN 0.423 nan 8.150 nan 0.000 0.445 50 I N 0.918 121.461 120.570 -0.045 0.000 2.742 50 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 50 I C -1.275 174.809 176.117 -0.054 0.000 1.186 50 I CA -1.233 60.038 61.300 -0.049 0.000 1.417 50 I CB 0.565 38.535 38.000 -0.050 0.000 1.377 50 I HN 0.115 nan 8.210 nan 0.000 0.556 51 P HA -0.245 nan 4.420 nan 0.000 0.216 51 P C 0.548 177.808 177.300 -0.068 0.000 1.151 51 P CA 1.699 64.764 63.100 -0.058 0.000 0.953 51 P CB 0.014 31.676 31.700 -0.064 0.000 0.789 52 N N -0.970 117.666 118.700 -0.106 0.000 2.362 52 N HA 0.064 4.804 4.740 -0.000 0.000 0.204 52 N C -0.524 174.946 175.510 -0.065 0.000 1.166 52 N CA 0.196 53.160 53.050 -0.143 0.000 0.831 52 N CB 0.309 38.572 38.487 -0.372 0.000 1.008 52 N HN 0.070 nan 8.380 nan 0.000 0.472 53 V N 1.402 121.284 119.914 -0.054 0.000 2.370 53 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 53 V C 0.376 176.424 176.094 -0.078 0.000 1.029 53 V CA -0.326 61.946 62.300 -0.048 0.000 0.870 53 V CB 1.503 33.293 31.823 -0.054 0.000 0.984 53 V HN 0.009 nan 8.190 nan 0.000 0.451 54 T N 7.131 121.629 114.554 -0.095 0.000 2.749 54 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 54 T C -0.234 174.220 174.700 -0.410 0.000 0.970 54 T CA -0.206 61.748 62.100 -0.242 0.000 0.980 54 T CB 0.578 69.322 68.868 -0.206 0.000 0.924 54 T HN 0.334 nan 8.240 nan 0.000 0.456 55 L N 3.651 124.579 121.223 -0.492 0.000 2.322 55 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 55 L C -0.992 175.455 176.870 -0.704 0.000 1.036 55 L CA -0.859 53.719 54.840 -0.436 0.000 0.807 55 L CB 1.111 43.045 42.059 -0.208 0.000 1.226 55 L HN 0.570 nan 8.230 nan 0.000 0.433 56 F N 1.285 121.217 119.950 -0.032 0.000 2.496 56 F HA 0.327 4.854 4.527 -0.000 0.000 0.341 56 F C 0.160 175.937 175.800 -0.038 0.000 1.134 56 F CA -0.541 57.438 58.000 -0.036 0.000 0.968 56 F CB 1.605 40.578 39.000 -0.046 0.000 1.205 56 F HN 0.385 nan 8.300 nan 0.000 0.436 57 Q N 2.785 122.642 119.800 0.094 0.000 2.296 57 Q HA 0.699 5.039 4.340 -0.000 0.000 0.257 57 Q C -0.306 175.698 176.000 0.007 0.000 0.942 57 Q CA -0.333 55.484 55.803 0.023 0.000 0.939 57 Q CB 1.452 30.179 28.738 -0.019 0.000 1.198 57 Q HN 0.967 nan 8.270 nan 0.000 0.429 58 G N 3.768 112.548 108.800 -0.034 0.000 2.340 58 G HA2 0.204 4.164 3.960 -0.000 0.000 0.298 58 G HA3 0.204 4.164 3.960 -0.000 0.000 0.298 58 G C -3.229 171.646 174.900 -0.043 0.000 1.498 58 G CA -0.876 44.191 45.100 -0.054 0.000 0.847 58 G HN 0.527 nan 8.290 nan 0.000 0.594 59 P HA 0.378 nan 4.420 nan 0.000 0.276 59 P C 0.567 177.894 177.300 0.045 0.000 1.244 59 P CA -0.538 62.589 63.100 0.045 0.000 0.801 59 P CB 1.755 33.486 31.700 0.052 0.000 1.006 60 L N -0.076 121.186 121.223 0.065 0.000 2.463 60 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 60 L C 1.339 178.237 176.870 0.046 0.000 1.088 60 L CA -0.150 54.720 54.840 0.051 0.000 0.849 60 L CB -0.254 41.841 42.059 0.060 0.000 1.012 60 L HN 0.282 nan 8.230 nan 0.000 0.468 61 L N 1.770 123.023 121.223 0.050 0.000 2.534 61 L HA -0.003 4.337 4.340 -0.000 0.000 0.271 61 L C 0.491 177.379 176.870 0.030 0.000 1.178 61 L CA 0.593 55.456 54.840 0.040 0.000 0.907 61 L CB -0.663 41.421 42.059 0.042 0.000 1.164 61 L HN 0.307 nan 8.230 nan 0.000 0.482 62 N N 2.391 121.105 118.700 0.024 0.000 2.707 62 N HA -0.296 4.444 4.740 -0.000 0.000 0.253 62 N C -0.536 174.985 175.510 0.018 0.000 0.998 62 N CA 0.793 53.854 53.050 0.018 0.000 0.751 62 N CB -1.106 37.390 38.487 0.015 0.000 0.920 62 N HN 0.655 nan 8.380 nan 0.000 0.539 63 N N 0.255 118.968 118.700 0.020 0.000 2.790 63 N HA 0.254 4.994 4.740 -0.000 0.000 0.256 63 N C 0.514 176.033 175.510 0.014 0.000 1.409 63 N CA -0.434 52.624 53.050 0.014 0.000 0.799 63 N CB 0.707 39.201 38.487 0.012 0.000 1.170 63 N HN -0.002 nan 8.380 nan 0.000 0.507 64 V N 2.699 122.622 119.914 0.016 0.000 2.307 64 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 64 V C -0.773 175.326 176.094 0.009 0.000 1.045 64 V CA 1.518 63.832 62.300 0.023 0.000 1.024 64 V CB -1.031 30.805 31.823 0.023 0.000 0.651 64 V HN 0.446 nan 8.190 nan 0.000 0.449 65 P HA -0.194 nan 4.420 nan 0.000 0.216 65 P C 1.917 179.178 177.300 -0.065 0.000 1.153 65 P CA 1.383 64.468 63.100 -0.026 0.000 0.858 65 P CB -0.086 31.601 31.700 -0.022 0.000 0.789 66 L N -1.749 119.433 121.223 -0.070 0.000 2.056 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 66 L C 2.216 178.988 176.870 -0.164 0.000 1.078 66 L CA 1.870 56.629 54.840 -0.135 0.000 0.749 66 L CB -1.124 40.887 42.059 -0.081 0.000 0.901 66 L HN -0.113 nan 8.230 nan 0.000 0.433 67 M N -0.699 118.863 119.600 -0.063 0.000 2.086 67 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 67 M C 1.865 178.198 176.300 0.055 0.000 1.067 67 M CA 1.857 57.153 55.300 -0.006 0.000 1.116 67 M CB -0.757 31.917 32.600 0.124 0.000 1.348 67 M HN 0.265 nan 8.290 nan 0.000 0.407 68 D N 0.097 120.530 120.400 0.055 0.000 2.097 68 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 68 D C 1.980 178.272 176.300 -0.014 0.000 0.989 68 D CA 1.695 55.740 54.000 0.076 0.000 0.827 68 D CB -0.515 40.305 40.800 0.032 0.000 0.966 68 D HN 0.322 nan 8.370 nan 0.000 0.456 69 T N 1.528 115.992 114.554 -0.150 0.000 2.684 69 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 69 T C 1.994 176.457 174.700 -0.396 0.000 1.036 69 T CA 0.574 62.501 62.100 -0.289 0.000 1.148 69 T CB -0.420 68.173 68.868 -0.458 0.000 0.863 69 T HN 0.023 nan 8.240 nan 0.000 0.436 70 L N 0.364 121.295 121.223 -0.487 0.000 2.042 70 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 70 L C 1.679 178.337 176.870 -0.353 0.000 1.076 70 L CA 1.782 56.325 54.840 -0.494 0.000 0.749 70 L CB -0.650 41.061 42.059 -0.579 0.000 0.893 70 L HN 0.194 nan 8.230 nan 0.000 0.432 71 F N -0.225 119.691 119.950 -0.058 0.000 2.780 71 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 71 F C 1.137 176.917 175.800 -0.034 0.000 1.146 71 F CA -0.381 57.610 58.000 -0.016 0.000 1.428 71 F CB -0.625 38.388 39.000 0.023 0.000 1.115 71 F HN 0.061 nan 8.300 nan 0.000 0.583 72 E N 0.400 120.651 120.200 0.086 0.000 2.498 72 E HA 0.193 4.542 4.350 -0.000 0.000 0.252 72 E C 1.362 177.965 176.600 0.006 0.000 1.025 72 E CA 0.697 57.121 56.400 0.040 0.000 0.938 72 E CB -0.035 29.664 29.700 -0.001 0.000 0.947 72 E HN 0.446 nan 8.360 nan 0.000 0.478 73 G N 2.636 111.433 108.800 -0.006 0.000 2.189 73 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 73 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 73 G C 0.353 175.050 174.900 -0.338 0.000 0.975 73 G CA 0.150 45.191 45.100 -0.097 0.000 0.644 73 G HN 0.754 nan 8.290 nan 0.000 0.537 74 A N -0.155 122.567 122.820 -0.164 0.000 2.363 74 A HA 0.688 5.008 4.320 -0.000 0.000 0.270 74 A C 0.968 178.453 177.584 -0.165 0.000 1.121 74 A CA 0.366 52.300 52.037 -0.171 0.000 0.800 74 A CB 0.295 19.366 19.000 0.119 0.000 1.052 74 A HN 0.446 nan 8.150 nan 0.000 0.493 75 H N 1.823 120.943 119.070 0.083 0.000 2.788 75 H HA 0.329 4.885 4.556 -0.000 0.000 0.262 75 H C -0.164 175.196 175.328 0.052 0.000 0.968 75 H CA 0.370 56.457 56.048 0.066 0.000 1.218 75 H CB 0.177 29.964 29.762 0.043 0.000 1.443 75 H HN 0.481 nan 8.280 nan 0.000 0.478 76 L N 0.452 121.706 121.223 0.053 0.000 2.341 76 L HA 0.759 5.099 4.340 -0.000 0.000 0.267 76 L C -0.531 176.340 176.870 0.003 0.000 1.009 76 L CA -1.166 53.598 54.840 -0.128 0.000 0.819 76 L CB 2.449 44.071 42.059 -0.728 0.000 1.323 76 L HN 0.017 nan 8.230 nan 0.000 0.425 77 A N 1.726 124.631 122.820 0.140 0.000 2.488 77 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 77 A C -1.883 175.850 177.584 0.249 0.000 1.044 77 A CA -0.325 51.829 52.037 0.194 0.000 0.693 77 A CB 1.594 20.733 19.000 0.232 0.000 1.272 77 A HN 0.487 nan 8.150 nan 0.000 0.402 78 F N 4.218 124.194 119.950 0.044 0.000 2.499 78 F HA 0.714 5.241 4.527 -0.000 0.000 0.333 78 F C -1.410 174.338 175.800 -0.087 0.000 1.138 78 F CA -1.428 56.549 58.000 -0.038 0.000 0.945 78 F CB 1.095 40.100 39.000 0.007 0.000 1.181 78 F HN 0.367 nan 8.300 nan 0.000 0.435 79 I N 5.373 125.461 120.570 -0.804 0.000 2.418 79 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 79 I C -0.995 174.658 176.117 -0.773 0.000 1.008 79 I CA -0.648 60.307 61.300 -0.575 0.000 1.104 79 I CB 1.451 39.392 38.000 -0.098 0.000 1.264 79 I HN 0.618 nan 8.210 nan 0.000 0.438 80 N N 4.364 122.689 118.700 -0.624 0.000 2.558 80 N HA 0.361 5.101 4.740 -0.000 0.000 0.285 80 N C -0.488 174.914 175.510 -0.180 0.000 1.112 80 N CA -0.299 52.472 53.050 -0.465 0.000 0.857 80 N CB 1.348 39.577 38.487 -0.431 0.000 1.376 80 N HN 0.683 nan 8.380 nan 0.000 0.526 81 T N -0.356 114.153 114.554 -0.075 0.000 2.881 81 T HA 0.712 5.062 4.350 -0.000 0.000 0.278 81 T C 0.179 174.895 174.700 0.026 0.000 0.982 81 T CA -0.584 61.528 62.100 0.020 0.000 0.989 81 T CB 1.243 70.172 68.868 0.101 0.000 1.058 81 T HN 0.474 nan 8.240 nan 0.000 0.529 82 T N -2.476 112.101 114.554 0.038 0.000 2.886 82 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 82 T C 0.988 175.711 174.700 0.038 0.000 1.012 82 T CA -0.537 61.583 62.100 0.035 0.000 0.982 82 T CB 1.680 70.554 68.868 0.010 0.000 1.018 82 T HN 0.572 nan 8.240 nan 0.000 0.451 83 S N 1.385 117.112 115.700 0.046 0.000 2.493 83 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 83 S C 1.733 176.346 174.600 0.020 0.000 0.991 83 S CA 1.497 59.724 58.200 0.044 0.000 0.957 83 S CB -0.533 62.698 63.200 0.052 0.000 0.756 83 S HN 0.785 nan 8.310 nan 0.000 0.521 84 Q N -0.026 119.771 119.800 -0.005 0.000 2.224 84 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 84 Q C 2.388 178.374 176.000 -0.023 0.000 0.970 84 Q CA 1.292 57.076 55.803 -0.032 0.000 0.865 84 Q CB -0.273 28.419 28.738 -0.077 0.000 0.922 84 Q HN 0.685 nan 8.270 nan 0.000 0.445 85 A N 0.431 123.253 122.820 0.004 0.000 2.119 85 A HA 0.316 4.636 4.320 -0.000 0.000 0.216 85 A C 1.024 178.636 177.584 0.047 0.000 1.152 85 A CA 1.139 53.199 52.037 0.039 0.000 0.708 85 A CB -0.067 18.970 19.000 0.061 0.000 0.805 85 A HN 0.424 nan 8.150 nan 0.000 0.460 86 G N -0.904 107.920 108.800 0.039 0.000 2.315 86 G HA2 0.160 4.120 3.960 -0.000 0.000 0.296 86 G HA3 0.160 4.120 3.960 -0.000 0.000 0.296 86 G C -1.183 173.742 174.900 0.042 0.000 1.289 86 G CA -0.267 44.857 45.100 0.039 0.000 0.996 86 G HN 0.332 nan 8.290 nan 0.000 0.487 87 D N 0.266 120.689 120.400 0.037 0.000 2.554 87 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 87 D C 1.398 177.726 176.300 0.046 0.000 1.213 87 D CA 0.745 54.767 54.000 0.037 0.000 0.900 87 D CB 0.452 41.266 40.800 0.024 0.000 1.135 87 D HN 0.467 nan 8.370 nan 0.000 0.522 88 E N 2.691 122.929 120.200 0.064 0.000 2.472 88 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 88 E C 1.440 178.086 176.600 0.076 0.000 1.046 88 E CA 0.346 56.800 56.400 0.090 0.000 0.871 88 E CB 0.225 29.998 29.700 0.122 0.000 0.806 88 E HN 0.681 nan 8.360 nan 0.000 0.533 89 I N 0.105 120.697 120.570 0.037 0.000 2.364 89 I HA -0.119 4.051 4.170 -0.000 0.000 0.241 89 I C 2.484 178.563 176.117 -0.064 0.000 1.082 89 I CA 0.605 61.897 61.300 -0.012 0.000 1.401 89 I CB -0.269 37.721 38.000 -0.016 0.000 1.126 89 I HN 0.040 nan 8.210 nan 0.000 0.429 90 A N 1.393 124.188 122.820 -0.043 0.000 1.883 90 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 90 A C 2.284 179.846 177.584 -0.037 0.000 1.186 90 A CA 1.671 53.674 52.037 -0.055 0.000 0.624 90 A CB -0.926 18.060 19.000 -0.024 0.000 0.822 90 A HN 0.382 nan 8.150 nan 0.000 0.444 91 I N -0.476 120.097 120.570 0.005 0.000 2.202 91 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 91 I C 2.767 178.914 176.117 0.051 0.000 1.091 91 I CA 1.112 62.435 61.300 0.039 0.000 1.368 91 I CB -0.831 37.206 38.000 0.063 0.000 1.058 91 I HN 0.386 nan 8.210 nan 0.000 0.410 92 G N 1.069 109.896 108.800 0.044 0.000 2.469 92 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 92 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 92 G C 1.755 176.626 174.900 -0.050 0.000 1.150 92 G CA 0.792 45.913 45.100 0.035 0.000 0.763 92 G HN 0.332 nan 8.290 nan 0.000 0.561 93 K N 0.011 120.304 120.400 -0.178 0.000 2.103 93 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 93 K C 2.112 178.639 176.600 -0.121 0.000 1.052 93 K CA 1.054 57.114 56.287 -0.380 0.000 0.945 93 K CB -0.061 32.001 32.500 -0.729 0.000 0.722 93 K HN 0.118 nan 8.250 nan 0.000 0.443 94 D N 1.169 121.543 120.400 -0.044 0.000 2.117 94 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 94 D C 1.899 178.270 176.300 0.118 0.000 0.987 94 D CA 0.970 54.991 54.000 0.035 0.000 0.829 94 D CB -0.096 40.727 40.800 0.038 0.000 0.961 94 D HN 0.094 nan 8.370 nan 0.000 0.460 95 L N 0.515 121.844 121.223 0.177 0.000 2.083 95 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 95 L C 2.510 179.530 176.870 0.251 0.000 1.083 95 L CA 1.061 56.115 54.840 0.356 0.000 0.752 95 L CB -0.374 41.941 42.059 0.428 0.000 0.899 95 L HN -0.034 nan 8.230 nan 0.000 0.433 96 A N 0.075 122.967 122.820 0.121 0.000 1.858 96 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 96 A C 1.965 179.484 177.584 -0.109 0.000 1.190 96 A CA 1.970 53.949 52.037 -0.097 0.000 0.617 96 A CB -0.560 18.459 19.000 0.031 0.000 0.827 96 A HN 0.356 nan 8.150 nan 0.000 0.443 97 D N 0.220 120.647 120.400 0.045 0.000 2.123 97 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 97 D C 2.198 178.469 176.300 -0.048 0.000 0.992 97 D CA 1.622 55.632 54.000 0.017 0.000 0.833 97 D CB -0.534 40.315 40.800 0.081 0.000 0.954 97 D HN 0.433 nan 8.370 nan 0.000 0.455 98 A N 0.992 123.808 122.820 -0.007 0.000 1.972 98 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 98 A C 2.295 179.731 177.584 -0.246 0.000 1.169 98 A CA 2.048 54.094 52.037 0.015 0.000 0.635 98 A CB -0.511 18.639 19.000 0.250 0.000 0.810 98 A HN 0.247 nan 8.150 nan 0.000 0.446 99 A N -0.432 122.011 122.820 -0.629 0.000 1.929 99 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 99 A C 2.115 179.437 177.584 -0.436 0.000 1.176 99 A CA 1.729 53.153 52.037 -1.021 0.000 0.628 99 A CB -0.335 18.041 19.000 -1.040 0.000 0.816 99 A HN 0.526 nan 8.150 nan 0.000 0.444 100 K N -0.455 119.765 120.400 -0.301 0.000 2.062 100 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 100 K C 2.261 178.789 176.600 -0.119 0.000 1.051 100 K CA 1.123 57.299 56.287 -0.186 0.000 0.941 100 K CB -0.171 32.228 32.500 -0.168 0.000 0.719 100 K HN 0.366 nan 8.250 nan 0.000 0.440 101 R N 0.122 120.561 120.500 -0.103 0.000 2.127 101 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 101 R C 1.985 178.264 176.300 -0.034 0.000 1.134 101 R CA 1.317 57.387 56.100 -0.051 0.000 0.975 101 R CB -0.185 30.099 30.300 -0.026 0.000 0.865 101 R HN 0.277 nan 8.270 nan 0.000 0.447 102 A N -0.487 122.302 122.820 -0.051 0.000 2.015 102 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 102 A C 1.834 179.419 177.584 0.002 0.000 1.163 102 A CA 1.259 53.294 52.037 -0.003 0.000 0.646 102 A CB -0.601 18.411 19.000 0.020 0.000 0.806 102 A HN 0.556 nan 8.150 nan 0.000 0.448 103 G N -1.535 107.250 108.800 -0.024 0.000 2.228 103 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.270 103 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.270 103 G C 1.057 175.974 174.900 0.029 0.000 0.976 103 G CA 1.877 46.974 45.100 -0.005 0.000 0.636 103 G HN 1.406 nan 8.290 nan 0.000 0.542 104 T N -1.657 112.932 114.554 0.059 0.000 3.069 104 T HA 0.536 4.886 4.350 -0.000 0.000 0.252 104 T C 0.919 175.716 174.700 0.163 0.000 1.053 104 T CA -0.104 62.073 62.100 0.128 0.000 0.964 104 T CB 0.455 69.435 68.868 0.185 0.000 1.005 104 T HN 0.253 nan 8.240 nan 0.000 0.532 105 I N 2.997 123.631 120.570 0.107 0.000 2.436 105 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 105 I C 1.027 177.235 176.117 0.151 0.000 1.083 105 I CA 0.215 61.604 61.300 0.148 0.000 1.372 105 I CB 0.642 38.717 38.000 0.125 0.000 1.408 105 I HN 0.361 nan 8.210 nan 0.000 0.516 106 Q N 4.451 124.365 119.800 0.190 0.000 2.384 106 Q HA 0.144 4.484 4.340 -0.000 0.000 0.207 106 Q C 0.053 176.206 176.000 0.254 0.000 0.904 106 Q CA 0.437 56.340 55.803 0.168 0.000 0.933 106 Q CB 0.564 29.384 28.738 0.136 0.000 1.077 106 Q HN 0.621 nan 8.270 nan 0.000 0.522 107 H N -0.696 118.498 119.070 0.207 0.000 3.235 107 H HA 0.129 4.685 4.556 -0.000 0.000 0.324 107 H C -2.149 173.407 175.328 0.380 0.000 1.059 107 H CA -0.735 55.484 56.048 0.286 0.000 1.497 107 H CB 0.858 30.835 29.762 0.359 0.000 1.986 107 H HN 0.078 nan 8.280 nan 0.000 0.444 108 Y N 7.048 127.577 120.300 0.381 0.000 2.402 108 Y HA 0.387 4.937 4.550 -0.000 0.000 0.332 108 Y C -0.993 174.991 175.900 0.140 0.000 0.960 108 Y CA -0.688 57.554 58.100 0.235 0.000 1.228 108 Y CB 0.351 38.891 38.460 0.135 0.000 1.120 108 Y HN 0.487 nan 8.280 nan 0.000 0.491 109 I N 7.227 127.794 120.570 -0.004 0.000 2.325 109 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 109 I C -1.053 175.023 176.117 -0.068 0.000 1.019 109 I CA -0.669 60.584 61.300 -0.078 0.000 1.302 109 I CB 0.582 38.485 38.000 -0.161 0.000 1.401 109 I HN 0.545 nan 8.210 nan 0.000 0.485 110 Y N 6.047 126.294 120.300 -0.088 0.000 2.335 110 Y HA 0.289 4.839 4.550 -0.000 0.000 0.338 110 Y C 0.301 176.264 175.900 0.105 0.000 0.977 110 Y CA -0.638 57.486 58.100 0.040 0.000 1.114 110 Y CB 1.733 40.432 38.460 0.399 0.000 1.182 110 Y HN 0.485 nan 8.280 nan 0.000 0.463 111 S N 4.781 120.055 115.700 -0.709 0.000 2.414 111 S HA 0.328 4.798 4.470 -0.000 0.000 0.290 111 S C -0.195 173.989 174.600 -0.693 0.000 1.160 111 S CA -0.078 57.831 58.200 -0.484 0.000 1.069 111 S CB -0.309 62.656 63.200 -0.392 0.000 1.012 111 S HN 0.725 nan 8.310 nan 0.000 0.510 112 S N 4.504 119.958 115.700 -0.411 0.000 2.704 112 S HA 0.830 5.300 4.470 -0.000 0.000 0.305 112 S C -0.929 173.252 174.600 -0.699 0.000 1.107 112 S CA -0.761 57.204 58.200 -0.391 0.000 0.993 112 S CB 0.694 63.817 63.200 -0.128 0.000 1.110 112 S HN 0.701 nan 8.310 nan 0.000 0.534 113 M N 2.934 122.306 119.600 -0.380 0.000 2.501 113 M HA 0.492 4.972 4.480 -0.000 0.000 0.293 113 M C -2.650 173.730 176.300 0.133 0.000 1.192 113 M CA -2.437 52.702 55.300 -0.268 0.000 0.886 113 M CB 1.864 34.333 32.600 -0.218 0.000 1.710 113 M HN 0.462 nan 8.290 nan 0.000 0.457 114 P HA 0.081 nan 4.420 nan 0.000 0.271 114 P C -0.846 176.566 177.300 0.187 0.000 1.233 114 P CA 0.062 63.318 63.100 0.259 0.000 0.789 114 P CB 0.828 32.653 31.700 0.209 0.000 0.951 115 D N 0.039 120.433 120.400 -0.010 0.000 2.464 115 D HA 0.120 4.760 4.640 -0.000 0.000 0.243 115 D C 0.799 177.148 176.300 0.082 0.000 1.104 115 D CA -0.468 53.567 54.000 0.059 0.000 0.883 115 D CB 0.059 40.804 40.800 -0.091 0.000 1.050 115 D HN 0.233 nan 8.370 nan 0.000 0.524 116 H N 0.920 120.144 119.070 0.256 0.000 2.422 116 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 116 H C 2.151 177.638 175.328 0.267 0.000 1.098 116 H CA 1.969 58.255 56.048 0.395 0.000 1.315 116 H CB 0.286 30.264 29.762 0.360 0.000 1.382 116 H HN 0.403 nan 8.280 nan 0.000 0.523 117 S N 0.171 115.981 115.700 0.182 0.000 2.465 117 S HA -0.113 4.357 4.470 -0.000 0.000 0.241 117 S C 1.771 176.260 174.600 -0.185 0.000 1.000 117 S CA 0.876 59.080 58.200 0.007 0.000 0.964 117 S CB -0.401 62.798 63.200 -0.002 0.000 0.763 117 S HN 0.392 nan 8.310 nan 0.000 0.512 118 L N -1.109 119.903 121.223 -0.352 0.000 2.558 118 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 118 L C 1.148 177.474 176.870 -0.906 0.000 1.128 118 L CA 0.566 55.005 54.840 -0.669 0.000 0.868 118 L CB -0.244 41.272 42.059 -0.906 0.000 1.006 118 L HN 0.326 nan 8.230 nan 0.000 0.454 119 Y N -0.912 119.298 120.300 -0.150 0.000 2.453 119 Y HA 0.510 5.060 4.550 -0.000 0.000 0.247 119 Y C 1.063 176.600 175.900 -0.606 0.000 1.124 119 Y CA -0.327 57.646 58.100 -0.212 0.000 1.243 119 Y CB 0.845 39.309 38.460 0.007 0.000 1.213 119 Y HN -0.024 nan 8.280 nan 0.000 0.523 120 G N -0.101 108.214 108.800 -0.808 0.000 2.488 120 G HA2 0.257 4.217 3.960 -0.000 0.000 0.301 120 G HA3 0.257 4.217 3.960 -0.000 0.000 0.301 120 G C -2.695 171.576 174.900 -1.050 0.000 1.339 120 G CA -1.024 43.259 45.100 -1.362 0.000 0.803 120 G HN -0.323 nan 8.290 nan 0.000 0.482 121 P HA 0.144 nan 4.420 nan 0.000 0.269 121 P C -0.758 176.278 177.300 -0.440 0.000 1.601 121 P CA 0.061 62.842 63.100 -0.532 0.000 0.831 121 P CB -0.181 31.294 31.700 -0.373 0.000 1.688 122 W N 1.803 122.958 121.300 -0.240 0.000 2.516 122 W HA 0.382 5.042 4.660 -0.000 0.000 0.343 122 W C -1.812 174.650 176.519 -0.096 0.000 1.094 122 W CA -2.955 54.253 57.345 -0.229 0.000 1.250 122 W CB 0.023 29.405 29.460 -0.130 0.000 1.308 122 W HN -0.024 nan 8.180 nan 0.000 0.588 123 P HA 0.333 nan 4.420 nan 0.000 0.277 123 P C -0.935 176.437 177.300 0.120 0.000 1.276 123 P CA -0.306 62.850 63.100 0.093 0.000 0.788 123 P CB 0.875 32.611 31.700 0.059 0.000 1.114 124 A N 0.645 123.515 122.820 0.085 0.000 2.273 124 A HA 0.380 4.700 4.320 -0.000 0.000 0.320 124 A C 0.000 177.629 177.584 0.074 0.000 1.358 124 A CA -0.732 51.375 52.037 0.116 0.000 0.910 124 A CB -0.277 18.780 19.000 0.094 0.000 1.159 124 A HN 0.281 nan 8.150 nan 0.000 0.526 125 V N 6.059 126.021 119.914 0.080 0.000 2.479 125 V HA -0.007 4.113 4.120 -0.000 0.000 0.284 125 V C -0.755 175.319 176.094 -0.033 0.000 0.981 125 V CA -0.107 62.128 62.300 -0.109 0.000 1.139 125 V CB 0.150 31.771 31.823 -0.338 0.000 0.947 125 V HN 0.872 nan 8.190 nan 0.000 0.468 126 P HA -0.202 nan 4.420 nan 0.000 0.218 126 P C 1.032 178.357 177.300 0.042 0.000 1.146 126 P CA 1.659 64.760 63.100 0.003 0.000 0.820 126 P CB 0.234 31.924 31.700 -0.017 0.000 0.778 127 M N -3.996 115.604 119.600 -0.000 0.000 2.356 127 M HA 0.144 4.624 4.480 -0.000 0.000 0.262 127 M C 0.912 177.454 176.300 0.405 0.000 1.097 127 M CA 0.133 55.510 55.300 0.128 0.000 0.991 127 M CB 0.200 32.850 32.600 0.083 0.000 1.450 127 M HN -0.044 nan 8.290 nan 0.000 0.495 128 W N -0.173 121.186 121.300 0.098 0.000 3.412 128 W HA 0.403 5.063 4.660 -0.000 0.000 0.236 128 W C 2.412 179.018 176.519 0.144 0.000 1.030 128 W CA 0.364 57.776 57.345 0.113 0.000 1.850 128 W CB -1.241 28.297 29.460 0.130 0.000 0.979 128 W HN 0.120 nan 8.180 nan 0.000 0.716 129 A N 1.611 124.664 122.820 0.387 0.000 1.884 129 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 129 A C -0.079 177.668 177.584 0.270 0.000 1.197 129 A CA 2.653 54.861 52.037 0.284 0.000 0.637 129 A CB -2.059 17.061 19.000 0.199 0.000 0.827 129 A HN 0.147 nan 8.150 nan 0.000 0.450 130 P HA -0.198 nan 4.420 nan 0.000 0.215 130 P C 1.185 178.625 177.300 0.232 0.000 1.157 130 P CA 1.760 64.975 63.100 0.193 0.000 0.874 130 P CB -0.137 31.658 31.700 0.158 0.000 0.790 131 K N -1.662 118.904 120.400 0.278 0.000 2.074 131 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 131 K C 2.040 178.852 176.600 0.354 0.000 1.048 131 K CA 1.451 57.948 56.287 0.350 0.000 0.926 131 K CB -0.849 31.794 32.500 0.238 0.000 0.713 131 K HN 0.112 nan 8.250 nan 0.000 0.444 132 F N 2.013 122.060 119.950 0.162 0.000 2.171 132 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 132 F C 2.278 178.123 175.800 0.075 0.000 1.090 132 F CA 1.472 59.548 58.000 0.126 0.000 1.293 132 F CB -0.298 38.792 39.000 0.149 0.000 1.013 132 F HN -0.044 nan 8.300 nan 0.000 0.486 133 T N -0.409 114.252 114.554 0.179 0.000 2.737 133 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 133 T C 2.176 176.860 174.700 -0.027 0.000 1.038 133 T CA 1.589 63.728 62.100 0.066 0.000 1.144 133 T CB -0.553 68.370 68.868 0.090 0.000 0.866 133 T HN 0.076 nan 8.240 nan 0.000 0.434 134 V N 1.509 121.406 119.914 -0.028 0.000 2.490 134 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 134 V C 2.453 178.418 176.094 -0.216 0.000 1.061 134 V CA 1.687 63.901 62.300 -0.143 0.000 1.064 134 V CB -0.613 31.056 31.823 -0.256 0.000 0.670 134 V HN 0.548 nan 8.190 nan 0.000 0.461 135 E N 0.675 120.736 120.200 -0.231 0.000 2.038 135 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 135 E C 2.239 178.592 176.600 -0.412 0.000 1.000 135 E CA 1.727 57.883 56.400 -0.408 0.000 0.803 135 E CB -0.284 29.023 29.700 -0.656 0.000 0.750 135 E HN 0.725 nan 8.360 nan 0.000 0.448 136 N N -0.899 117.574 118.700 -0.378 0.000 2.094 136 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 136 N C 2.048 177.501 175.510 -0.094 0.000 1.023 136 N CA 1.265 54.167 53.050 -0.246 0.000 0.857 136 N CB -0.196 38.185 38.487 -0.176 0.000 1.013 136 N HN 0.217 nan 8.380 nan 0.000 0.426 137 Y N 1.632 121.835 120.300 -0.163 0.000 2.145 137 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 137 Y C 2.295 178.127 175.900 -0.112 0.000 1.145 137 Y CA 1.331 59.359 58.100 -0.121 0.000 1.148 137 Y CB -0.471 37.917 38.460 -0.120 0.000 0.981 137 Y HN -0.111 nan 8.280 nan 0.000 0.507 138 V N 0.854 120.772 119.914 0.006 0.000 2.252 138 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 138 V C 2.381 178.448 176.094 -0.045 0.000 1.056 138 V CA 2.486 64.766 62.300 -0.033 0.000 1.022 138 V CB -0.698 31.237 31.823 0.187 0.000 0.641 138 V HN 0.374 nan 8.190 nan 0.000 0.445 139 R N -0.319 120.206 120.500 0.043 0.000 2.091 139 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 139 R C 2.440 178.690 176.300 -0.083 0.000 1.136 139 R CA 1.987 58.107 56.100 0.033 0.000 0.959 139 R CB -0.495 29.809 30.300 0.008 0.000 0.856 139 R HN 0.620 nan 8.270 nan 0.000 0.437 140 Q N 1.074 120.776 119.800 -0.162 0.000 2.077 140 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 140 Q C 2.040 177.882 176.000 -0.263 0.000 0.989 140 Q CA 1.499 57.172 55.803 -0.217 0.000 0.853 140 Q CB -0.083 28.482 28.738 -0.288 0.000 0.907 140 Q HN 0.386 nan 8.270 nan 0.000 0.418 141 L N -1.017 119.984 121.223 -0.369 0.000 2.362 141 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 141 L C 1.479 178.235 176.870 -0.191 0.000 1.134 141 L CA 0.758 55.406 54.840 -0.320 0.000 0.807 141 L CB -0.322 41.510 42.059 -0.379 0.000 0.927 141 L HN 0.671 nan 8.230 nan 0.000 0.447 142 G N 0.034 108.749 108.800 -0.143 0.000 2.157 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 142 G C 0.249 175.108 174.900 -0.068 0.000 0.979 142 G CA -0.281 44.769 45.100 -0.084 0.000 0.650 142 G HN 0.206 nan 8.290 nan 0.000 0.529 143 L N 1.138 122.300 121.223 -0.102 0.000 2.485 143 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 143 L C -1.597 175.274 176.870 0.001 0.000 1.207 143 L CA -1.492 53.294 54.840 -0.090 0.000 0.855 143 L CB 0.387 42.309 42.059 -0.229 0.000 1.114 143 L HN -0.064 nan 8.230 nan 0.000 0.485 144 P HA 0.066 nan 4.420 nan 0.000 0.270 144 P C -0.934 176.458 177.300 0.153 0.000 1.242 144 P CA 0.003 63.145 63.100 0.070 0.000 0.768 144 P CB 0.718 32.455 31.700 0.062 0.000 0.820 145 S N 1.760 117.527 115.700 0.111 0.000 2.661 145 S HA 0.864 5.334 4.470 -0.000 0.000 0.285 145 S C -0.766 173.808 174.600 -0.042 0.000 1.138 145 S CA -0.648 57.587 58.200 0.058 0.000 0.855 145 S CB 1.657 64.781 63.200 -0.126 0.000 1.136 145 S HN 0.226 nan 8.310 nan 0.000 0.484 146 T N 1.335 115.719 114.554 -0.283 0.000 3.041 146 T HA 0.570 4.920 4.350 -0.000 0.000 0.321 146 T C -1.836 172.572 174.700 -0.487 0.000 1.184 146 T CA -0.395 61.597 62.100 -0.180 0.000 1.050 146 T CB 0.660 69.627 68.868 0.165 0.000 1.159 146 T HN 0.493 nan 8.240 nan 0.000 0.469 147 F N 2.232 122.346 119.950 0.274 0.000 2.449 147 F HA 0.583 5.110 4.527 -0.000 0.000 0.342 147 F C 0.349 176.313 175.800 0.273 0.000 1.127 147 F CA -1.142 57.032 58.000 0.291 0.000 0.975 147 F CB 1.450 40.677 39.000 0.379 0.000 1.146 147 F HN 0.363 nan 8.300 nan 0.000 0.444 148 V N 0.772 120.863 119.914 0.295 0.000 2.472 148 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 148 V C -1.402 174.813 176.094 0.202 0.000 1.037 148 V CA -0.845 61.566 62.300 0.186 0.000 0.908 148 V CB 1.236 33.084 31.823 0.041 0.000 0.985 148 V HN 0.570 nan 8.190 nan 0.000 0.454 149 Y N 3.175 123.399 120.300 -0.127 0.000 2.356 149 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 149 Y C 0.670 176.506 175.900 -0.106 0.000 0.958 149 Y CA -0.462 57.529 58.100 -0.181 0.000 1.196 149 Y CB 1.534 39.649 38.460 -0.575 0.000 1.137 149 Y HN 1.052 nan 8.280 nan 0.000 0.485 150 A N 2.636 125.539 122.820 0.138 0.000 2.363 150 A HA 0.646 4.966 4.320 -0.000 0.000 0.270 150 A C 0.770 178.488 177.584 0.223 0.000 1.121 150 A CA 0.162 52.302 52.037 0.172 0.000 0.800 150 A CB 0.061 19.175 19.000 0.190 0.000 1.052 150 A HN 0.851 nan 8.150 nan 0.000 0.493 151 G N 0.630 109.482 108.800 0.086 0.000 2.547 151 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 151 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 151 G C 0.064 174.717 174.900 -0.412 0.000 1.211 151 G CA -0.965 43.955 45.100 -0.300 0.000 0.950 151 G HN 0.786 nan 8.290 nan 0.000 0.504 152 I N 0.399 120.465 120.570 -0.840 0.000 2.752 152 I HA -0.039 4.131 4.170 -0.000 0.000 0.289 152 I C -0.267 175.627 176.117 -0.372 0.000 1.197 152 I CA -0.233 60.598 61.300 -0.781 0.000 1.432 152 I CB 0.060 37.278 38.000 -1.303 0.000 1.359 152 I HN 0.220 nan 8.210 nan 0.000 0.571 153 Y N 5.472 125.587 120.300 -0.308 0.000 2.411 153 Y HA 0.044 4.594 4.550 -0.000 0.000 0.333 153 Y C 1.396 177.218 175.900 -0.131 0.000 1.186 153 Y CA -0.602 57.389 58.100 -0.181 0.000 1.381 153 Y CB -0.148 38.195 38.460 -0.195 0.000 1.273 153 Y HN 0.488 nan 8.280 nan 0.000 0.546 154 N N 1.796 120.525 118.700 0.049 0.000 2.188 154 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 154 N C 1.083 176.314 175.510 -0.465 0.000 1.018 154 N CA 1.275 54.203 53.050 -0.204 0.000 0.858 154 N CB -0.252 37.891 38.487 -0.574 0.000 0.989 154 N HN 0.666 nan 8.380 nan 0.000 0.426 155 N N 0.477 118.932 118.700 -0.410 0.000 2.375 155 N HA 0.019 4.759 4.740 -0.000 0.000 0.220 155 N C 0.164 175.717 175.510 0.072 0.000 1.170 155 N CA 0.067 53.055 53.050 -0.103 0.000 0.833 155 N CB -0.239 38.232 38.487 -0.026 0.000 1.069 155 N HN 0.081 nan 8.380 nan 0.000 0.479 156 N N 0.154 118.788 118.700 -0.109 0.000 2.376 156 N HA 0.018 4.758 4.740 -0.000 0.000 0.177 156 N C -0.296 175.210 175.510 -0.008 0.000 1.024 156 N CA 0.198 53.110 53.050 -0.229 0.000 0.893 156 N CB -0.101 37.794 38.487 -0.986 0.000 0.980 156 N HN 0.149 nan 8.380 nan 0.000 0.439 157 F N 1.025 121.082 119.950 0.179 0.000 2.563 157 F HA 0.149 4.676 4.527 -0.000 0.000 0.363 157 F C 1.284 177.386 175.800 0.504 0.000 1.123 157 F CA 0.399 58.578 58.000 0.299 0.000 1.307 157 F CB 0.585 39.741 39.000 0.261 0.000 1.115 157 F HN -0.254 nan 8.300 nan 0.000 0.592 158 T N 0.017 115.005 114.554 0.723 0.000 3.033 158 T HA 0.231 4.581 4.350 -0.000 0.000 0.362 158 T C 0.402 175.361 174.700 0.433 0.000 1.723 158 T CA -0.132 62.300 62.100 0.553 0.000 1.110 158 T CB 0.588 69.702 68.868 0.410 0.000 1.515 158 T HN 0.632 nan 8.240 nan 0.000 0.484 159 S N 3.282 119.189 115.700 0.345 0.000 2.489 159 S HA 0.228 4.698 4.470 -0.000 0.000 0.228 159 S C 1.081 175.786 174.600 0.175 0.000 0.995 159 S CA -0.128 58.247 58.200 0.291 0.000 0.934 159 S CB -0.634 62.776 63.200 0.351 0.000 0.771 159 S HN 0.654 nan 8.310 nan 0.000 0.522 160 L N 2.557 123.852 121.223 0.120 0.000 2.492 160 L HA 0.197 4.537 4.340 -0.000 0.000 0.280 160 L C -1.858 174.928 176.870 -0.139 0.000 1.240 160 L CA -1.393 53.401 54.840 -0.077 0.000 0.831 160 L CB -0.158 41.780 42.059 -0.202 0.000 1.100 160 L HN 0.096 nan 8.230 nan 0.000 0.505 161 P HA 0.081 nan 4.420 nan 0.000 0.220 161 P C -1.310 175.907 177.300 -0.137 0.000 1.806 161 P CA 0.035 63.047 63.100 -0.146 0.000 0.976 161 P CB -0.246 31.391 31.700 -0.105 0.000 1.952 162 Y N 1.071 121.477 120.300 0.178 0.000 2.377 162 Y HA 0.426 4.976 4.550 -0.000 0.000 0.339 162 Y C -1.765 174.265 175.900 0.217 0.000 1.011 162 Y CA -3.250 54.969 58.100 0.199 0.000 1.093 162 Y CB 0.201 38.796 38.460 0.225 0.000 1.201 162 Y HN 0.121 nan 8.280 nan 0.000 0.455 163 P HA -0.123 nan 4.420 nan 0.000 0.265 163 P C 0.664 178.100 177.300 0.226 0.000 1.167 163 P CA 0.541 63.757 63.100 0.194 0.000 0.760 163 P CB 0.451 32.165 31.700 0.023 0.000 0.783 164 L N 2.052 123.319 121.223 0.074 0.000 5.459 164 L HA -0.272 4.068 4.340 -0.000 0.000 0.434 164 L C 0.312 177.145 176.870 -0.061 0.000 0.928 164 L CA 2.024 56.803 54.840 -0.103 0.000 1.385 164 L CB -1.564 40.284 42.059 -0.351 0.000 1.435 164 L HN 0.446 nan 8.230 nan 0.000 0.641 165 F N 0.107 120.298 119.950 0.403 0.000 2.818 165 F HA 0.413 4.940 4.527 -0.000 0.000 0.369 165 F C 0.907 176.870 175.800 0.271 0.000 1.327 165 F CA -0.186 57.947 58.000 0.223 0.000 1.211 165 F CB 0.160 39.036 39.000 -0.207 0.000 1.036 165 F HN 0.143 nan 8.300 nan 0.000 0.510 166 Q N 1.974 122.075 119.800 0.501 0.000 2.337 166 Q HA 0.293 4.633 4.340 -0.000 0.000 0.255 166 Q C -0.159 176.040 176.000 0.332 0.000 0.997 166 Q CA -0.747 55.289 55.803 0.388 0.000 0.925 166 Q CB 0.955 29.860 28.738 0.278 0.000 1.212 166 Q HN 0.251 nan 8.270 nan 0.000 0.436 167 M N 4.750 124.475 119.600 0.209 0.000 2.974 167 M HA 0.127 4.607 4.480 -0.000 0.000 0.301 167 M C -0.632 175.743 176.300 0.125 0.000 1.409 167 M CA 0.130 55.395 55.300 -0.058 0.000 1.515 167 M CB -0.001 32.273 32.600 -0.544 0.000 1.163 167 M HN 0.531 nan 8.290 nan 0.000 0.520 168 E N 2.665 122.974 120.200 0.183 0.000 2.344 168 E HA 0.124 4.474 4.350 -0.000 0.000 0.270 168 E C -1.193 175.589 176.600 0.302 0.000 1.021 168 E CA -0.442 56.075 56.400 0.194 0.000 0.887 168 E CB 0.673 30.399 29.700 0.043 0.000 0.997 168 E HN 0.635 nan 8.360 nan 0.000 0.429 169 L N 6.277 127.637 121.223 0.228 0.000 2.283 169 L HA 0.217 4.557 4.340 -0.000 0.000 0.287 169 L C -0.649 176.143 176.870 -0.131 0.000 1.073 169 L CA -0.222 54.548 54.840 -0.117 0.000 0.822 169 L CB 0.680 42.627 42.059 -0.187 0.000 1.186 169 L HN 0.621 nan 8.230 nan 0.000 0.436 170 M N 7.122 126.615 119.600 -0.179 0.000 2.228 170 M HA 0.298 4.778 4.480 -0.000 0.000 0.326 170 M C -1.106 175.119 176.300 -0.125 0.000 1.122 170 M CA -2.551 52.681 55.300 -0.113 0.000 1.161 170 M CB -0.183 32.363 32.600 -0.090 0.000 1.437 170 M HN 0.385 nan 8.290 nan 0.000 0.465 171 P HA -0.220 nan 4.420 nan 0.000 0.217 171 P C 0.605 177.862 177.300 -0.071 0.000 1.148 171 P CA 1.727 64.791 63.100 -0.060 0.000 0.828 171 P CB -0.212 31.467 31.700 -0.035 0.000 0.783 172 D N -1.031 119.322 120.400 -0.079 0.000 2.312 172 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 172 D C 1.614 177.850 176.300 -0.107 0.000 0.964 172 D CA 1.504 55.459 54.000 -0.075 0.000 0.877 172 D CB -0.701 40.062 40.800 -0.062 0.000 0.924 172 D HN 0.347 nan 8.370 nan 0.000 0.515 173 G N -0.033 108.661 108.800 -0.176 0.000 2.255 173 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.196 173 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.196 173 G C 0.540 175.201 174.900 -0.398 0.000 0.998 173 G CA 0.319 45.268 45.100 -0.253 0.000 0.656 173 G HN 0.754 nan 8.290 nan 0.000 0.490 174 T N -1.048 113.324 114.554 -0.303 0.000 2.788 174 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 174 T C -0.176 174.285 174.700 -0.399 0.000 0.984 174 T CA -0.377 61.558 62.100 -0.275 0.000 0.972 174 T CB 1.713 70.519 68.868 -0.103 0.000 1.039 174 T HN 0.328 nan 8.240 nan 0.000 0.530 175 F N 0.645 120.533 119.950 -0.105 0.000 2.546 175 F HA 0.580 5.107 4.527 -0.000 0.000 0.320 175 F C 0.171 175.933 175.800 -0.064 0.000 1.076 175 F CA -0.861 57.067 58.000 -0.120 0.000 0.928 175 F CB 2.185 41.076 39.000 -0.182 0.000 1.189 175 F HN 0.877 nan 8.300 nan 0.000 0.465 176 E N 1.221 121.535 120.200 0.191 0.000 2.321 176 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 176 E C -2.252 174.450 176.600 0.171 0.000 0.910 176 E CA -0.971 55.521 56.400 0.154 0.000 0.770 176 E CB 1.745 31.519 29.700 0.123 0.000 1.225 176 E HN 0.523 nan 8.360 nan 0.000 0.417 177 W N 4.875 126.222 121.300 0.079 0.000 2.429 177 W HA 0.413 5.073 4.660 -0.000 0.000 0.314 177 W C -1.307 175.379 176.519 0.278 0.000 1.062 177 W CA -0.746 56.692 57.345 0.155 0.000 1.211 177 W CB 0.724 30.309 29.460 0.207 0.000 1.305 177 W HN 0.609 nan 8.180 nan 0.000 0.476 178 H N 4.842 123.867 119.070 -0.076 0.000 2.504 178 H HA 0.757 5.313 4.556 -0.000 0.000 0.322 178 H C -0.300 174.779 175.328 -0.415 0.000 1.055 178 H CA -0.804 55.015 56.048 -0.381 0.000 1.231 178 H CB 1.421 31.070 29.762 -0.188 0.000 1.417 178 H HN 0.537 nan 8.280 nan 0.000 0.472 179 A N 4.038 126.580 122.820 -0.464 0.000 2.606 179 A HA 0.355 4.675 4.320 -0.000 0.000 0.293 179 A C -2.461 174.952 177.584 -0.286 0.000 1.082 179 A CA -1.560 50.292 52.037 -0.309 0.000 0.685 179 A CB 1.383 20.240 19.000 -0.238 0.000 1.284 179 A HN 0.426 nan 8.150 nan 0.000 0.408 180 P HA 0.068 nan 4.420 nan 0.000 0.233 180 P C -0.085 177.087 177.300 -0.214 0.000 1.167 180 P CA 0.577 63.478 63.100 -0.331 0.000 0.770 180 P CB -0.109 31.350 31.700 -0.402 0.000 0.837 181 F N 0.746 120.702 119.950 0.010 0.000 2.563 181 F HA 0.018 4.545 4.527 -0.000 0.000 0.363 181 F C 1.441 177.305 175.800 0.107 0.000 1.123 181 F CA -0.444 57.594 58.000 0.063 0.000 1.307 181 F CB -0.359 38.651 39.000 0.017 0.000 1.115 181 F HN -0.115 nan 8.300 nan 0.000 0.592 182 D N 5.083 125.662 120.400 0.298 0.000 2.424 182 D HA -0.003 4.637 4.640 -0.000 0.000 0.244 182 D C -1.420 175.000 176.300 0.199 0.000 1.134 182 D CA -1.289 52.832 54.000 0.201 0.000 0.881 182 D CB 1.471 42.360 40.800 0.149 0.000 1.191 182 D HN 0.209 nan 8.370 nan 0.000 0.445 183 P HA -0.110 nan 4.420 nan 0.000 0.220 183 P C 0.294 177.639 177.300 0.075 0.000 1.148 183 P CA 1.067 64.274 63.100 0.179 0.000 0.803 183 P CB 0.526 32.402 31.700 0.293 0.000 0.782 184 D N -0.708 119.745 120.400 0.088 0.000 2.423 184 D HA 0.141 4.781 4.640 -0.000 0.000 0.208 184 D C 1.020 177.365 176.300 0.075 0.000 1.068 184 D CA -0.005 54.038 54.000 0.072 0.000 0.860 184 D CB 0.443 41.284 40.800 0.068 0.000 0.992 184 D HN 0.253 nan 8.370 nan 0.000 0.504 185 I N 5.066 125.690 120.570 0.089 0.000 2.483 185 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 185 I C -2.014 174.154 176.117 0.086 0.000 1.112 185 I CA -1.374 59.981 61.300 0.092 0.000 1.350 185 I CB 0.355 38.423 38.000 0.114 0.000 1.419 185 I HN -0.291 nan 8.210 nan 0.000 0.523 186 P HA 0.078 nan 4.420 nan 0.000 0.266 186 P C -0.798 176.521 177.300 0.031 0.000 1.195 186 P CA 0.267 63.416 63.100 0.082 0.000 0.768 186 P CB 0.985 32.731 31.700 0.077 0.000 0.838 187 L N 4.435 125.658 121.223 0.000 0.000 2.319 187 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 187 L C -2.183 174.432 176.870 -0.424 0.000 1.011 187 L CA -2.692 51.973 54.840 -0.292 0.000 0.818 187 L CB 2.540 44.263 42.059 -0.561 0.000 1.316 187 L HN 0.206 nan 8.230 nan 0.000 0.432 188 P HA 0.121 nan 4.420 nan 0.000 0.287 188 P C -1.491 175.334 177.300 -0.792 0.000 1.307 188 P CA -0.301 62.448 63.100 -0.585 0.000 0.777 188 P CB 0.330 31.678 31.700 -0.587 0.000 0.883 189 W N 4.409 125.574 121.300 -0.226 0.000 2.497 189 W HA 0.635 5.295 4.660 -0.000 0.000 0.359 189 W C -0.117 176.375 176.519 -0.046 0.000 1.131 189 W CA -0.488 56.765 57.345 -0.153 0.000 1.280 189 W CB 1.088 30.509 29.460 -0.064 0.000 1.319 189 W HN 0.183 nan 8.180 nan 0.000 0.626 190 L N 1.682 123.060 121.223 0.259 0.000 2.565 190 L HA 0.306 4.646 4.340 -0.000 0.000 0.261 190 L C -1.333 175.668 176.870 0.219 0.000 0.932 190 L CA -0.451 54.556 54.840 0.278 0.000 0.878 190 L CB 1.860 44.065 42.059 0.244 0.000 1.333 190 L HN 0.378 nan 8.230 nan 0.000 0.409 191 D N 3.979 124.482 120.400 0.170 0.000 2.522 191 D HA 0.370 5.010 4.640 -0.000 0.000 0.218 191 D C 1.108 177.405 176.300 -0.005 0.000 1.149 191 D CA 0.699 54.717 54.000 0.030 0.000 0.981 191 D CB 1.653 42.464 40.800 0.019 0.000 1.041 191 D HN 0.834 nan 8.370 nan 0.000 0.518 192 A N 3.933 126.661 122.820 -0.153 0.000 1.882 192 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 192 A C 1.965 179.441 177.584 -0.181 0.000 1.253 192 A CA 2.120 53.969 52.037 -0.313 0.000 0.664 192 A CB -0.605 17.891 19.000 -0.840 0.000 0.838 192 A HN 0.694 nan 8.150 nan 0.000 0.460 193 E N -1.835 118.278 120.200 -0.145 0.000 2.038 193 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 193 E C 2.089 178.679 176.600 -0.017 0.000 1.000 193 E CA 1.507 57.862 56.400 -0.074 0.000 0.803 193 E CB -0.356 29.327 29.700 -0.027 0.000 0.750 193 E HN 0.786 nan 8.360 nan 0.000 0.448 194 H N -0.354 118.685 119.070 -0.052 0.000 2.470 194 H HA -0.027 4.529 4.556 -0.000 0.000 0.289 194 H C 0.625 175.955 175.328 0.004 0.000 1.033 194 H CA 1.526 57.571 56.048 -0.006 0.000 1.331 194 H CB 0.503 30.290 29.762 0.040 0.000 1.414 194 H HN 0.271 nan 8.280 nan 0.000 0.545 195 D N -0.736 119.745 120.400 0.134 0.000 2.500 195 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 195 D C 2.066 178.328 176.300 -0.063 0.000 1.140 195 D CA 0.038 54.071 54.000 0.055 0.000 0.830 195 D CB 0.630 41.405 40.800 -0.042 0.000 1.055 195 D HN 0.142 nan 8.370 nan 0.000 0.512 196 V N 1.360 121.223 119.914 -0.084 0.000 2.307 196 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 196 V C 2.608 178.525 176.094 -0.295 0.000 1.045 196 V CA 2.259 64.471 62.300 -0.146 0.000 1.024 196 V CB -0.846 30.870 31.823 -0.178 0.000 0.651 196 V HN 0.222 nan 8.190 nan 0.000 0.449 197 G N 0.800 109.411 108.800 -0.314 0.000 2.545 197 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 197 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 197 G C -0.185 174.466 174.900 -0.415 0.000 1.218 197 G CA 1.389 46.279 45.100 -0.351 0.000 0.787 197 G HN 0.485 nan 8.290 nan 0.000 0.571 198 P HA -0.119 nan 4.420 nan 0.000 0.217 198 P C 2.147 179.106 177.300 -0.569 0.000 1.151 198 P CA 2.205 64.790 63.100 -0.858 0.000 0.849 198 P CB -0.149 30.409 31.700 -1.903 0.000 0.787 199 A N -0.811 121.773 122.820 -0.394 0.000 1.873 199 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 199 A C 2.195 179.621 177.584 -0.263 0.000 1.186 199 A CA 1.350 53.309 52.037 -0.130 0.000 0.616 199 A CB -1.590 17.465 19.000 0.091 0.000 0.823 199 A HN 0.102 nan 8.150 nan 0.000 0.442 200 L N -0.543 120.449 121.223 -0.385 0.000 2.131 200 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 200 L C 2.516 179.107 176.870 -0.466 0.000 1.092 200 L CA 0.767 55.265 54.840 -0.569 0.000 0.759 200 L CB -0.513 41.108 42.059 -0.730 0.000 0.903 200 L HN 0.376 nan 8.230 nan 0.000 0.435 201 L N -0.655 120.417 121.223 -0.252 0.000 2.056 201 L HA -0.226 4.113 4.340 -0.000 0.000 0.207 201 L C 2.678 179.550 176.870 0.004 0.000 1.078 201 L CA 1.039 55.842 54.840 -0.063 0.000 0.749 201 L CB -0.300 41.698 42.059 -0.102 0.000 0.901 201 L HN 0.287 nan 8.230 nan 0.000 0.433 202 Q N 0.513 120.284 119.800 -0.049 0.000 2.119 202 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 202 Q C 2.033 178.082 176.000 0.083 0.000 0.972 202 Q CA 1.603 57.439 55.803 0.056 0.000 0.847 202 Q CB -0.138 28.652 28.738 0.086 0.000 0.903 202 Q HN 0.468 nan 8.270 nan 0.000 0.433 203 I N -0.496 120.000 120.570 -0.124 0.000 2.179 203 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 203 I C 1.559 177.756 176.117 0.133 0.000 1.088 203 I CA 0.870 62.044 61.300 -0.209 0.000 1.357 203 I CB -0.343 37.301 38.000 -0.593 0.000 1.051 203 I HN 0.167 nan 8.210 nan 0.000 0.409 204 F N 1.430 121.384 119.950 0.007 0.000 2.102 204 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 204 F C 2.585 178.505 175.800 0.201 0.000 1.105 204 F CA 1.564 59.608 58.000 0.074 0.000 1.239 204 F CB -0.928 38.026 39.000 -0.076 0.000 0.991 204 F HN -0.046 nan 8.300 nan 0.000 0.474 205 K N 0.564 121.171 120.400 0.345 0.000 2.032 205 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 205 K C 1.627 178.387 176.600 0.266 0.000 1.048 205 K CA 2.073 58.518 56.287 0.263 0.000 0.927 205 K CB -0.361 32.258 32.500 0.199 0.000 0.712 205 K HN 0.071 nan 8.250 nan 0.000 0.441 206 D N -0.098 120.500 120.400 0.330 0.000 2.219 206 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 206 D C 0.905 177.369 176.300 0.274 0.000 0.970 206 D CA 1.312 55.501 54.000 0.315 0.000 0.851 206 D CB -0.358 40.755 40.800 0.521 0.000 0.943 206 D HN 0.481 nan 8.370 nan 0.000 0.488 207 G N 0.947 109.991 108.800 0.408 0.000 2.846 207 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.660 207 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.660 207 G C -1.754 173.148 174.900 0.004 0.000 1.464 207 G CA -0.176 45.085 45.100 0.269 0.000 0.891 207 G HN 0.000 nan 8.290 nan 0.000 0.552 208 P HA -0.150 nan 4.420 nan 0.000 0.222 208 P C 1.656 178.897 177.300 -0.097 0.000 1.147 208 P CA 1.873 64.790 63.100 -0.304 0.000 0.790 208 P CB -0.064 31.460 31.700 -0.293 0.000 0.780 209 Q N 0.456 120.211 119.800 -0.075 0.000 2.449 209 Q HA -0.152 4.188 4.340 -0.000 0.000 0.214 209 Q C 1.779 177.702 176.000 -0.128 0.000 0.986 209 Q CA 1.346 57.108 55.803 -0.068 0.000 0.893 209 Q CB -0.655 28.056 28.738 -0.046 0.000 0.940 209 Q HN 0.409 nan 8.270 nan 0.000 0.477 210 K N -1.000 119.267 120.400 -0.222 0.000 2.462 210 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 210 K C 0.572 176.736 176.600 -0.726 0.000 1.268 210 K CA -0.015 55.957 56.287 -0.525 0.000 0.933 210 K CB 0.464 32.503 32.500 -0.768 0.000 1.162 210 K HN 0.162 nan 8.250 nan 0.000 0.527 211 W N 1.654 122.921 121.300 -0.055 0.000 3.008 211 W HA 0.309 4.969 4.660 -0.000 0.000 0.355 211 W C -0.014 176.653 176.519 0.246 0.000 1.095 211 W CA -0.734 56.604 57.345 -0.011 0.000 1.738 211 W CB 0.210 29.694 29.460 0.041 0.000 1.091 211 W HN -0.009 nan 8.180 nan 0.000 0.574 212 N N 1.267 120.141 118.700 0.291 0.000 2.315 212 N HA 0.085 4.825 4.740 -0.000 0.000 0.270 212 N C 1.302 176.965 175.510 0.254 0.000 1.329 212 N CA 1.420 54.592 53.050 0.204 0.000 0.860 212 N CB 0.310 38.849 38.487 0.086 0.000 1.095 212 N HN 0.359 nan 8.380 nan 0.000 0.487 213 G N 2.367 111.309 108.800 0.237 0.000 2.284 213 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.247 213 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.247 213 G C 0.143 175.225 174.900 0.303 0.000 1.012 213 G CA -0.137 45.114 45.100 0.251 0.000 0.618 213 G HN 0.767 nan 8.290 nan 0.000 0.521 214 H N 0.860 120.108 119.070 0.296 0.000 2.852 214 H HA 0.359 4.915 4.556 -0.000 0.000 0.362 214 H C 0.738 176.294 175.328 0.381 0.000 1.122 214 H CA 0.445 56.688 56.048 0.326 0.000 1.419 214 H CB 0.445 30.470 29.762 0.438 0.000 1.401 214 H HN 0.292 nan 8.280 nan 0.000 0.609 215 R N 2.081 122.840 120.500 0.432 0.000 2.437 215 R HA 0.463 4.803 4.340 -0.000 0.000 0.310 215 R C -0.480 176.040 176.300 0.366 0.000 0.955 215 R CA -0.544 55.796 56.100 0.400 0.000 0.851 215 R CB 1.303 31.707 30.300 0.172 0.000 1.161 215 R HN 0.444 nan 8.270 nan 0.000 0.446 216 I N 1.850 122.582 120.570 0.271 0.000 2.465 216 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 216 I C -0.074 175.954 176.117 -0.148 0.000 1.014 216 I CA -0.949 60.385 61.300 0.057 0.000 1.093 216 I CB 2.175 40.079 38.000 -0.160 0.000 1.267 216 I HN 0.611 nan 8.210 nan 0.000 0.431 217 A N 7.448 130.010 122.820 -0.431 0.000 2.376 217 A HA 0.393 4.713 4.320 -0.000 0.000 0.298 217 A C -0.008 177.266 177.584 -0.517 0.000 1.271 217 A CA -0.272 51.257 52.037 -0.848 0.000 0.926 217 A CB -0.025 18.247 19.000 -1.214 0.000 1.141 217 A HN 0.765 nan 8.150 nan 0.000 0.539 218 L N 3.775 124.782 121.223 -0.360 0.000 2.384 218 L HA 0.211 4.551 4.340 -0.000 0.000 0.258 218 L C 0.460 177.150 176.870 -0.299 0.000 1.266 218 L CA 0.251 54.899 54.840 -0.321 0.000 1.162 218 L CB -0.284 41.712 42.059 -0.105 0.000 1.375 218 L HN 0.777 nan 8.230 nan 0.000 0.420 219 T N -0.001 114.222 114.554 -0.551 0.000 3.032 219 T HA 0.387 4.737 4.350 -0.000 0.000 0.312 219 T C -0.147 174.165 174.700 -0.646 0.000 1.078 219 T CA -0.384 61.498 62.100 -0.363 0.000 1.028 219 T CB 0.778 69.550 68.868 -0.160 0.000 1.091 219 T HN 0.196 nan 8.240 nan 0.000 0.457 220 F N 2.567 122.385 119.950 -0.220 0.000 2.654 220 F HA 0.535 5.062 4.527 -0.000 0.000 0.303 220 F C 0.836 176.254 175.800 -0.637 0.000 1.099 220 F CA -0.590 57.077 58.000 -0.554 0.000 1.270 220 F CB 0.599 39.185 39.000 -0.691 0.000 1.024 220 F HN 0.638 nan 8.300 nan 0.000 0.548 221 E N 0.691 120.816 120.200 -0.124 0.000 2.748 221 E HA 0.194 4.544 4.350 -0.000 0.000 0.320 221 E C -1.310 175.354 176.600 0.107 0.000 0.996 221 E CA -0.389 56.002 56.400 -0.015 0.000 0.835 221 E CB 1.184 30.969 29.700 0.141 0.000 1.265 221 E HN 0.065 nan 8.360 nan 0.000 0.420 222 T N 2.199 116.804 114.554 0.086 0.000 2.794 222 T HA 0.762 5.112 4.350 -0.000 0.000 0.280 222 T C -0.077 174.731 174.700 0.181 0.000 0.987 222 T CA -0.650 61.530 62.100 0.134 0.000 0.993 222 T CB 0.853 69.750 68.868 0.048 0.000 0.939 222 T HN 0.336 nan 8.240 nan 0.000 0.449 223 L N 2.104 123.505 121.223 0.297 0.000 2.466 223 L HA 0.619 4.959 4.340 -0.000 0.000 0.258 223 L C 0.273 177.294 176.870 0.251 0.000 0.973 223 L CA -1.159 53.800 54.840 0.198 0.000 0.826 223 L CB 2.680 44.771 42.059 0.054 0.000 1.372 223 L HN 0.927 nan 8.230 nan 0.000 0.409 224 S N 0.415 116.200 115.700 0.142 0.000 2.632 224 S HA 0.453 4.923 4.470 -0.000 0.000 0.271 224 S C -2.143 172.514 174.600 0.095 0.000 1.260 224 S CA -1.173 57.097 58.200 0.117 0.000 1.010 224 S CB 1.632 64.874 63.200 0.070 0.000 0.965 224 S HN 0.399 nan 8.310 nan 0.000 0.534 225 P HA -0.123 nan 4.420 nan 0.000 0.217 225 P C 1.493 178.706 177.300 -0.146 0.000 1.151 225 P CA 0.869 63.859 63.100 -0.184 0.000 0.849 225 P CB -0.128 30.864 31.700 -1.179 0.000 0.787 226 V N -0.567 119.300 119.914 -0.079 0.000 2.407 226 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 226 V C 2.421 178.538 176.094 0.039 0.000 1.055 226 V CA 1.845 64.169 62.300 0.039 0.000 1.049 226 V CB -1.233 30.631 31.823 0.068 0.000 0.662 226 V HN 0.209 nan 8.190 nan 0.000 0.455 227 Q N -0.642 119.174 119.800 0.026 0.000 2.083 227 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 227 Q C 2.399 178.386 176.000 -0.021 0.000 0.969 227 Q CA 1.477 57.288 55.803 0.013 0.000 0.838 227 Q CB -0.300 28.451 28.738 0.022 0.000 0.900 227 Q HN 0.517 nan 8.270 nan 0.000 0.436 228 V N 0.622 120.504 119.914 -0.054 0.000 2.282 228 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 228 V C 2.333 178.368 176.094 -0.098 0.000 1.057 228 V CA 1.766 63.969 62.300 -0.161 0.000 1.032 228 V CB -0.615 31.046 31.823 -0.270 0.000 0.645 228 V HN 0.544 nan 8.190 nan 0.000 0.447 229 C N 0.017 119.286 119.300 -0.052 0.000 2.425 229 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 229 C C 3.049 178.044 174.990 0.008 0.000 1.280 229 C CA 0.656 59.648 59.018 -0.044 0.000 1.744 229 C CB -1.463 26.324 27.740 0.079 0.000 1.989 229 C HN 0.654 nan 8.230 nan 0.000 0.491 230 A N 0.614 123.444 122.820 0.017 0.000 1.898 230 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 230 A C 2.375 179.962 177.584 0.004 0.000 1.181 230 A CA 1.998 54.044 52.037 0.017 0.000 0.620 230 A CB -0.894 18.114 19.000 0.014 0.000 0.819 230 A HN 0.554 nan 8.150 nan 0.000 0.442 231 A N -0.702 122.113 122.820 -0.007 0.000 1.851 231 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 231 A C 1.934 179.466 177.584 -0.086 0.000 1.195 231 A CA 1.765 53.768 52.037 -0.056 0.000 0.622 231 A CB -0.928 18.018 19.000 -0.089 0.000 0.831 231 A HN 0.456 nan 8.150 nan 0.000 0.444 232 F N 0.253 120.027 119.950 -0.293 0.000 2.161 232 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 232 F C 2.961 178.641 175.800 -0.202 0.000 1.089 232 F CA 1.373 59.161 58.000 -0.352 0.000 1.282 232 F CB -0.751 37.907 39.000 -0.570 0.000 1.010 232 F HN 0.234 nan 8.300 nan 0.000 0.485 233 S N 0.070 115.805 115.700 0.058 0.000 2.353 233 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 233 S C 2.223 176.835 174.600 0.019 0.000 1.035 233 S CA 1.661 59.889 58.200 0.046 0.000 1.025 233 S CB -0.155 63.068 63.200 0.039 0.000 0.902 233 S HN 0.350 nan 8.310 nan 0.000 0.440 234 R N 0.816 121.311 120.500 -0.009 0.000 2.115 234 R HA 0.066 4.406 4.340 -0.000 0.000 0.230 234 R C 2.521 178.800 176.300 -0.034 0.000 1.111 234 R CA 1.171 57.259 56.100 -0.021 0.000 0.976 234 R CB -0.467 29.812 30.300 -0.034 0.000 0.870 234 R HN 0.440 nan 8.270 nan 0.000 0.445 235 A N 1.660 124.437 122.820 -0.072 0.000 1.832 235 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 235 A C 2.078 179.657 177.584 -0.009 0.000 1.204 235 A CA 0.988 52.970 52.037 -0.092 0.000 0.606 235 A CB -0.518 18.346 19.000 -0.227 0.000 0.849 235 A HN 0.180 nan 8.150 nan 0.000 0.445 236 L N -0.535 120.708 121.223 0.033 0.000 2.552 236 L HA -0.010 4.330 4.340 -0.000 0.000 0.227 236 L C 0.169 177.119 176.870 0.134 0.000 1.146 236 L CA 0.272 55.204 54.840 0.153 0.000 0.858 236 L CB -0.689 41.498 42.059 0.214 0.000 0.969 236 L HN 0.442 nan 8.230 nan 0.000 0.451 237 N N 0.929 119.674 118.700 0.075 0.000 2.714 237 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 237 N C 0.111 175.660 175.510 0.064 0.000 1.117 237 N CA 0.982 54.067 53.050 0.058 0.000 0.719 237 N CB -0.604 37.917 38.487 0.056 0.000 1.081 237 N HN 0.541 nan 8.380 nan 0.000 0.557 238 R N 0.185 120.734 120.500 0.082 0.000 3.006 238 R HA 0.483 4.823 4.340 -0.000 0.000 0.235 238 R C 0.369 176.707 176.300 0.063 0.000 1.362 238 R CA -0.846 55.294 56.100 0.066 0.000 1.067 238 R CB 1.520 31.866 30.300 0.077 0.000 1.396 238 R HN -0.022 nan 8.270 nan 0.000 0.504 239 R N 1.306 121.831 120.500 0.040 0.000 2.265 239 R HA 0.357 4.697 4.340 -0.000 0.000 0.319 239 R C -1.365 174.982 176.300 0.079 0.000 1.006 239 R CA -0.223 55.902 56.100 0.043 0.000 0.880 239 R CB 0.928 31.237 30.300 0.015 0.000 1.077 239 R HN 0.301 nan 8.270 nan 0.000 0.454 240 V N 3.502 123.465 119.914 0.082 0.000 2.525 240 V HA 0.301 4.421 4.120 -0.000 0.000 0.299 240 V C -0.092 176.055 176.094 0.088 0.000 1.034 240 V CA -0.744 61.612 62.300 0.093 0.000 0.863 240 V CB 1.725 33.573 31.823 0.042 0.000 0.999 240 V HN 0.845 nan 8.190 nan 0.000 0.423 241 T N 3.716 118.338 114.554 0.113 0.000 2.887 241 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 241 T C -1.417 173.407 174.700 0.206 0.000 1.021 241 T CA -0.375 61.803 62.100 0.131 0.000 1.000 241 T CB 1.501 70.421 68.868 0.087 0.000 1.034 241 T HN 0.516 nan 8.240 nan 0.000 0.467 242 Y N 3.513 123.850 120.300 0.061 0.000 2.387 242 Y HA 0.659 5.209 4.550 -0.000 0.000 0.330 242 Y C -0.991 174.895 175.900 -0.023 0.000 1.133 242 Y CA -0.975 57.147 58.100 0.036 0.000 1.152 242 Y CB 1.355 39.819 38.460 0.006 0.000 1.215 242 Y HN 0.469 nan 8.280 nan 0.000 0.466 243 V N 6.685 126.086 119.914 -0.856 0.000 2.445 243 V HA 0.173 4.293 4.120 -0.000 0.000 0.283 243 V C -0.534 174.911 176.094 -1.082 0.000 1.014 243 V CA -1.004 60.834 62.300 -0.769 0.000 0.852 243 V CB 1.264 32.683 31.823 -0.673 0.000 1.021 243 V HN 0.770 nan 8.190 nan 0.000 0.435 244 Q N 3.917 123.229 119.800 -0.815 0.000 2.289 244 Q HA 0.351 4.691 4.340 -0.000 0.000 0.273 244 Q C -0.584 175.167 176.000 -0.414 0.000 1.029 244 Q CA -0.019 55.462 55.803 -0.538 0.000 0.896 244 Q CB 1.470 30.092 28.738 -0.194 0.000 1.182 244 Q HN 0.776 nan 8.270 nan 0.000 0.385 245 V N 2.888 122.580 119.914 -0.370 0.000 2.409 245 V HA 0.358 4.477 4.120 -0.000 0.000 0.291 245 V C -2.342 173.625 176.094 -0.210 0.000 1.020 245 V CA -2.017 60.113 62.300 -0.284 0.000 0.848 245 V CB 1.414 33.076 31.823 -0.269 0.000 0.990 245 V HN 0.646 nan 8.190 nan 0.000 0.430 246 P HA -0.149 nan 4.420 nan 0.000 0.216 246 P C 0.262 177.473 177.300 -0.150 0.000 1.154 246 P CA 1.593 64.606 63.100 -0.145 0.000 0.865 246 P CB 0.237 31.865 31.700 -0.120 0.000 0.789 247 K N -0.796 119.519 120.400 -0.141 0.000 2.267 247 K HA 0.365 4.685 4.320 -0.000 0.000 0.246 247 K C -1.004 175.511 176.600 -0.142 0.000 0.954 247 K CA -0.889 55.317 56.287 -0.136 0.000 0.824 247 K CB 1.605 34.041 32.500 -0.105 0.000 1.167 247 K HN -0.387 nan 8.250 nan 0.000 0.431 248 V N 3.657 123.479 119.914 -0.154 0.000 2.521 248 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 248 V C -0.187 175.850 176.094 -0.094 0.000 1.034 248 V CA -0.033 62.178 62.300 -0.148 0.000 1.045 248 V CB 0.699 32.409 31.823 -0.188 0.000 0.974 248 V HN 0.768 nan 8.190 nan 0.000 0.480 249 E N 4.837 125.007 120.200 -0.051 0.000 2.217 249 E HA 0.235 4.585 4.350 -0.000 0.000 0.279 249 E C -0.868 175.729 176.600 -0.005 0.000 1.068 249 E CA -0.368 56.024 56.400 -0.014 0.000 0.882 249 E CB 0.751 30.468 29.700 0.029 0.000 1.039 249 E HN 0.422 nan 8.360 nan 0.000 0.418 250 I N 4.062 124.623 120.570 -0.014 0.000 2.310 250 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 250 I C 0.725 176.857 176.117 0.024 0.000 1.073 250 I CA -0.001 61.299 61.300 -0.000 0.000 1.216 250 I CB 0.773 38.754 38.000 -0.031 0.000 1.415 250 I HN 0.337 nan 8.210 nan 0.000 0.480 251 K N 4.706 125.134 120.400 0.047 0.000 2.387 251 K HA 0.281 4.601 4.320 -0.000 0.000 0.198 251 K C -0.022 176.608 176.600 0.051 0.000 1.022 251 K CA 0.138 56.448 56.287 0.039 0.000 1.128 251 K CB 0.356 32.873 32.500 0.028 0.000 0.853 251 K HN 0.496 nan 8.250 nan 0.000 0.523 252 V N -2.662 117.303 119.914 0.085 0.000 3.181 252 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 252 V C -1.220 174.938 176.094 0.108 0.000 1.214 252 V CA -1.521 60.846 62.300 0.113 0.000 1.053 252 V CB 1.698 33.644 31.823 0.205 0.000 1.069 252 V HN -0.120 nan 8.190 nan 0.000 0.441 253 N N 2.380 121.143 118.700 0.105 0.000 2.411 253 N HA 0.664 5.404 4.740 -0.000 0.000 0.259 253 N C -0.404 175.172 175.510 0.109 0.000 1.103 253 N CA -0.110 52.992 53.050 0.087 0.000 0.954 253 N CB 0.519 39.048 38.487 0.070 0.000 1.085 253 N HN 0.908 nan 8.380 nan 0.000 0.485 254 I N -1.011 119.620 120.570 0.101 0.000 2.892 254 I HA 0.731 4.901 4.170 -0.000 0.000 0.306 254 I C -2.366 173.814 176.117 0.106 0.000 1.078 254 I CA -2.542 58.838 61.300 0.133 0.000 1.032 254 I CB 1.629 39.745 38.000 0.194 0.000 1.229 254 I HN 0.160 nan 8.210 nan 0.000 0.435 255 P HA 0.063 nan 4.420 nan 0.000 0.269 255 P C 0.745 178.099 177.300 0.090 0.000 1.209 255 P CA -0.369 62.785 63.100 0.089 0.000 0.776 255 P CB 1.224 32.971 31.700 0.078 0.000 0.876 256 V N 3.157 123.104 119.914 0.056 0.000 2.469 256 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 256 V C 1.989 178.112 176.094 0.048 0.000 1.064 256 V CA 2.816 65.139 62.300 0.038 0.000 1.066 256 V CB -1.272 30.566 31.823 0.024 0.000 0.667 256 V HN 0.812 nan 8.190 nan 0.000 0.461 257 G N -1.361 107.478 108.800 0.065 0.000 2.446 257 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 257 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 257 G C 1.561 176.534 174.900 0.122 0.000 1.168 257 G CA 1.216 46.358 45.100 0.071 0.000 0.771 257 G HN 0.606 nan 8.290 nan 0.000 0.551 258 Y N 1.476 121.767 120.300 -0.016 0.000 2.293 258 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 258 Y C 2.780 178.662 175.900 -0.030 0.000 1.137 258 Y CA 1.305 59.392 58.100 -0.020 0.000 1.202 258 Y CB -0.454 38.004 38.460 -0.004 0.000 0.990 258 Y HN 0.176 nan 8.280 nan 0.000 0.537 259 R N 0.380 120.871 120.500 -0.016 0.000 2.073 259 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 259 R C 2.132 178.369 176.300 -0.106 0.000 1.134 259 R CA 2.017 58.044 56.100 -0.122 0.000 0.952 259 R CB -0.173 30.093 30.300 -0.057 0.000 0.850 259 R HN 0.429 nan 8.270 nan 0.000 0.433 260 E N -0.120 120.052 120.200 -0.046 0.000 2.118 260 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 260 E C 1.989 178.544 176.600 -0.076 0.000 0.992 260 E CA 1.418 57.789 56.400 -0.048 0.000 0.804 260 E CB -0.052 29.637 29.700 -0.018 0.000 0.741 260 E HN 0.293 nan 8.360 nan 0.000 0.458 261 Q N 1.210 120.974 119.800 -0.060 0.000 2.020 261 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 261 Q C 2.026 177.917 176.000 -0.182 0.000 0.982 261 Q CA 1.488 57.229 55.803 -0.103 0.000 0.838 261 Q CB -0.279 28.487 28.738 0.046 0.000 0.899 261 Q HN 0.302 nan 8.270 nan 0.000 0.423 262 L N 0.227 121.321 121.223 -0.215 0.000 2.083 262 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 262 L C 2.339 179.085 176.870 -0.208 0.000 1.083 262 L CA 1.610 56.293 54.840 -0.262 0.000 0.752 262 L CB -0.477 41.356 42.059 -0.376 0.000 0.899 262 L HN 0.350 nan 8.230 nan 0.000 0.433 263 E N 0.157 120.257 120.200 -0.167 0.000 2.150 263 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 263 E C 2.283 178.813 176.600 -0.116 0.000 0.985 263 E CA 1.036 57.358 56.400 -0.129 0.000 0.814 263 E CB -0.134 29.508 29.700 -0.097 0.000 0.752 263 E HN 0.514 nan 8.360 nan 0.000 0.466 264 A N 1.196 123.940 122.820 -0.127 0.000 1.929 264 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 264 A C 2.147 179.655 177.584 -0.126 0.000 1.176 264 A CA 0.730 52.698 52.037 -0.116 0.000 0.628 264 A CB -0.411 18.506 19.000 -0.137 0.000 0.816 264 A HN 0.113 nan 8.150 nan 0.000 0.444 265 I N -0.093 120.380 120.570 -0.162 0.000 2.394 265 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 265 I C 2.363 178.451 176.117 -0.048 0.000 1.136 265 I CA 1.355 62.614 61.300 -0.067 0.000 1.425 265 I CB -0.432 37.441 38.000 -0.212 0.000 1.079 265 I HN 0.450 nan 8.210 nan 0.000 0.425 266 E N 0.468 120.583 120.200 -0.142 0.000 2.051 266 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 266 E C 2.310 178.843 176.600 -0.113 0.000 0.991 266 E CA 1.505 57.811 56.400 -0.156 0.000 0.799 266 E CB -0.161 29.447 29.700 -0.153 0.000 0.748 266 E HN 0.325 nan 8.360 nan 0.000 0.449 267 V N 1.098 120.963 119.914 -0.082 0.000 2.270 267 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 267 V C 2.398 178.487 176.094 -0.007 0.000 1.043 267 V CA 1.316 63.588 62.300 -0.046 0.000 1.014 267 V CB -0.516 31.329 31.823 0.037 0.000 0.645 267 V HN 0.107 nan 8.190 nan 0.000 0.447 268 V N -0.470 119.393 119.914 -0.086 0.000 2.261 268 V HA -0.215 3.904 4.120 -0.000 0.000 0.246 268 V C 2.089 177.858 176.094 -0.542 0.000 1.047 268 V CA 2.327 64.392 62.300 -0.392 0.000 1.015 268 V CB -0.636 30.730 31.823 -0.762 0.000 0.642 268 V HN 0.520 nan 8.190 nan 0.000 0.446 269 F N 0.027 119.856 119.950 -0.202 0.000 2.746 269 F HA 0.336 4.863 4.527 -0.000 0.000 0.297 269 F C 2.024 177.748 175.800 -0.128 0.000 1.113 269 F CA 0.635 58.570 58.000 -0.108 0.000 1.367 269 F CB -0.671 38.356 39.000 0.045 0.000 1.111 269 F HN 0.137 nan 8.300 nan 0.000 0.590 270 G N -0.021 108.761 108.800 -0.031 0.000 2.564 270 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 270 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 270 G C 1.460 176.284 174.900 -0.127 0.000 1.199 270 G CA 0.221 45.264 45.100 -0.095 0.000 0.832 270 G HN 0.252 nan 8.290 nan 0.000 0.565 271 E N 0.105 120.173 120.200 -0.219 0.000 2.016 271 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 271 E C 2.212 178.608 176.600 -0.341 0.000 0.985 271 E CA 0.926 57.115 56.400 -0.351 0.000 0.802 271 E CB -0.147 29.183 29.700 -0.616 0.000 0.762 271 E HN 0.437 nan 8.360 nan 0.000 0.448 272 H N 0.534 119.575 119.070 -0.048 0.000 2.551 272 H HA 0.148 4.704 4.556 -0.000 0.000 0.266 272 H C 0.189 175.459 175.328 -0.098 0.000 0.977 272 H CA 0.473 56.507 56.048 -0.024 0.000 1.163 272 H CB 0.134 29.897 29.762 0.002 0.000 1.381 272 H HN 0.087 nan 8.280 nan 0.000 0.581 273 K N 0.408 120.777 120.400 -0.052 0.000 3.078 273 K HA -0.158 4.162 4.320 -0.000 0.000 0.261 273 K C 0.248 176.771 176.600 -0.128 0.000 0.947 273 K CA 0.193 56.465 56.287 -0.025 0.000 0.702 273 K CB -1.191 31.334 32.500 0.042 0.000 1.318 273 K HN 0.349 nan 8.250 nan 0.000 0.473 274 A N 0.882 123.427 122.820 -0.458 0.000 2.313 274 A HA 0.448 4.768 4.320 -0.000 0.000 0.261 274 A C -2.074 175.218 177.584 -0.486 0.000 1.090 274 A CA -1.078 50.481 52.037 -0.797 0.000 0.807 274 A CB 0.190 17.954 19.000 -2.061 0.000 1.055 274 A HN 0.010 nan 8.150 nan 0.000 0.492 275 P HA 0.151 nan 4.420 nan 0.000 0.275 275 P C -0.001 177.402 177.300 0.171 0.000 1.227 275 P CA 0.010 63.118 63.100 0.013 0.000 0.781 275 P CB 0.317 32.066 31.700 0.082 0.000 0.906 276 Y N 2.860 123.262 120.300 0.171 0.000 2.145 276 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 276 Y C 0.528 176.453 175.900 0.042 0.000 1.145 276 Y CA 1.621 59.857 58.100 0.227 0.000 1.148 276 Y CB -0.025 38.293 38.460 -0.236 0.000 0.981 276 Y HN 0.178 nan 8.280 nan 0.000 0.507 277 F N 2.602 122.737 119.950 0.309 0.000 2.318 277 F HA 0.343 4.870 4.527 -0.000 0.000 0.356 277 F C -1.775 174.039 175.800 0.023 0.000 1.109 277 F CA -3.769 54.320 58.000 0.147 0.000 1.234 277 F CB 0.441 39.505 39.000 0.107 0.000 1.545 277 F HN 0.013 nan 8.300 nan 0.000 0.534 278 P HA -0.042 nan 4.420 nan 0.000 0.252 278 P C -0.073 176.771 177.300 -0.760 0.000 1.265 278 P CA 0.471 63.447 63.100 -0.208 0.000 0.775 278 P CB 0.196 31.847 31.700 -0.082 0.000 1.128 279 L N 0.895 121.815 121.223 -0.506 0.000 2.326 279 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 279 L C -1.138 175.526 176.870 -0.344 0.000 1.092 279 L CA -2.041 52.432 54.840 -0.611 0.000 0.810 279 L CB 0.188 41.983 42.059 -0.439 0.000 1.153 279 L HN -0.240 nan 8.230 nan 0.000 0.439 280 P HA -0.221 nan 4.420 nan 0.000 0.216 280 P C 1.090 178.289 177.300 -0.168 0.000 1.153 280 P CA 1.340 64.348 63.100 -0.154 0.000 0.858 280 P CB 0.148 31.789 31.700 -0.097 0.000 0.789 281 E N -1.498 118.511 120.200 -0.317 0.000 2.333 281 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 281 E C 0.487 176.927 176.600 -0.266 0.000 1.007 281 E CA 1.053 57.233 56.400 -0.366 0.000 0.845 281 E CB -0.717 28.633 29.700 -0.584 0.000 0.766 281 E HN 0.256 nan 8.360 nan 0.000 0.507 282 F N 0.792 120.668 119.950 -0.123 0.000 2.683 282 F HA 0.404 4.931 4.527 -0.000 0.000 0.306 282 F C 0.491 176.280 175.800 -0.017 0.000 1.102 282 F CA -0.663 57.281 58.000 -0.093 0.000 1.244 282 F CB 0.610 39.514 39.000 -0.159 0.000 1.029 282 F HN -0.145 nan 8.300 nan 0.000 0.545 283 S N -0.741 115.020 115.700 0.103 0.000 2.855 283 S HA 0.492 4.962 4.470 -0.000 0.000 0.308 283 S C 0.125 174.761 174.600 0.060 0.000 1.077 283 S CA -0.882 57.367 58.200 0.082 0.000 0.896 283 S CB 1.791 65.012 63.200 0.035 0.000 1.339 283 S HN 0.183 nan 8.310 nan 0.000 0.602 316 R N -0.487 120.029 120.500 0.026 0.000 2.870 316 R HA 0.521 4.861 4.340 -0.000 0.000 0.262 316 R C 0.195 176.505 176.300 0.017 0.000 1.112 316 R CA -0.420 55.697 56.100 0.028 0.000 0.976 316 R CB 0.278 30.592 30.300 0.023 0.000 1.261 316 R HN 0.051 nan 8.270 nan 0.000 0.453 317 V N 0.779 120.705 119.914 0.020 0.000 2.546 317 V HA -0.227 3.893 4.120 -0.000 0.000 0.254 317 V C 1.845 177.870 176.094 -0.115 0.000 1.076 317 V CA 2.893 65.184 62.300 -0.014 0.000 1.087 317 V CB -0.639 31.186 31.823 0.002 0.000 0.674 317 V HN 0.987 nan 8.190 nan 0.000 0.470 318 T N -4.197 110.277 114.554 -0.133 0.000 3.129 318 T HA -0.008 4.342 4.350 -0.000 0.000 0.251 318 T C 1.166 175.742 174.700 -0.207 0.000 1.117 318 T CA 0.794 62.749 62.100 -0.240 0.000 1.034 318 T CB -0.328 68.377 68.868 -0.271 0.000 0.968 318 T HN 0.515 nan 8.240 nan 0.000 0.526 319 D N 2.277 122.616 120.400 -0.102 0.000 2.087 319 D HA -0.099 4.541 4.640 -0.000 0.000 0.192 319 D C 2.217 178.503 176.300 -0.023 0.000 0.993 319 D CA 1.421 55.396 54.000 -0.041 0.000 0.828 319 D CB -0.154 40.651 40.800 0.009 0.000 0.968 319 D HN 0.557 nan 8.370 nan 0.000 0.448 320 E N 0.468 120.659 120.200 -0.014 0.000 2.077 320 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 320 E C 2.090 178.659 176.600 -0.053 0.000 0.989 320 E CA 0.925 57.345 56.400 0.032 0.000 0.800 320 E CB -0.144 29.594 29.700 0.064 0.000 0.746 320 E HN 0.233 nan 8.360 nan 0.000 0.452 321 A N 2.006 124.690 122.820 -0.226 0.000 1.834 321 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 321 A C 2.100 179.694 177.584 0.017 0.000 1.203 321 A CA 1.625 53.430 52.037 -0.385 0.000 0.621 321 A CB -0.648 17.683 19.000 -1.115 0.000 0.841 321 A HN 0.101 nan 8.150 nan 0.000 0.446 322 R N -0.623 119.854 120.500 -0.040 0.000 2.211 322 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 322 R C 2.237 178.639 176.300 0.171 0.000 1.144 322 R CA 1.592 57.747 56.100 0.091 0.000 0.992 322 R CB -0.236 30.035 30.300 -0.049 0.000 0.869 322 R HN 0.642 nan 8.270 nan 0.000 0.462 323 K N 0.813 121.295 120.400 0.138 0.000 2.137 323 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 323 K C 1.929 178.662 176.600 0.222 0.000 1.052 323 K CA 0.530 56.917 56.287 0.165 0.000 0.961 323 K CB 0.168 32.759 32.500 0.152 0.000 0.741 323 K HN 0.094 nan 8.250 nan 0.000 0.452 324 L N -0.392 120.972 121.223 0.235 0.000 2.056 324 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 324 L C 0.976 178.084 176.870 0.397 0.000 1.078 324 L CA 0.626 55.621 54.840 0.258 0.000 0.749 324 L CB 0.004 42.137 42.059 0.125 0.000 0.901 324 L HN 0.345 nan 8.230 nan 0.000 0.433 325 W N -0.397 121.034 121.300 0.217 0.000 2.934 325 W HA 0.199 4.859 4.660 -0.000 0.000 0.333 325 W C 0.112 176.804 176.519 0.288 0.000 1.035 325 W CA -0.632 56.826 57.345 0.189 0.000 1.256 325 W CB 1.521 31.050 29.460 0.115 0.000 1.306 325 W HN -0.102 nan 8.180 nan 0.000 0.430 326 S N 2.274 117.876 115.700 -0.163 0.000 2.597 326 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 326 S C 0.898 175.121 174.600 -0.628 0.000 0.955 326 S CA 0.337 58.474 58.200 -0.106 0.000 0.933 326 S CB 0.540 63.745 63.200 0.009 0.000 0.788 326 S HN 0.595 nan 8.310 nan 0.000 0.488 327 G N 2.328 110.089 108.800 -1.730 0.000 3.702 327 G HA2 0.277 4.237 3.960 -0.000 0.000 0.288 327 G HA3 0.277 4.237 3.960 -0.000 0.000 0.288 327 G C 0.387 174.778 174.900 -0.848 0.000 1.193 327 G CA -0.994 43.215 45.100 -1.484 0.000 0.952 327 G HN 0.607 nan 8.290 nan 0.000 0.544 328 W N -0.031 120.772 121.300 -0.828 0.000 2.112 328 W HA 0.487 5.147 4.660 -0.000 0.000 0.349 328 W C -0.084 176.223 176.519 -0.353 0.000 1.289 328 W CA -1.426 55.623 57.345 -0.492 0.000 1.256 328 W CB 0.364 29.462 29.460 -0.604 0.000 1.148 328 W HN 0.046 nan 8.180 nan 0.000 0.590 329 R N 2.576 122.931 120.500 -0.242 0.000 2.295 329 R HA 0.152 4.492 4.340 -0.000 0.000 0.324 329 R C -0.113 176.167 176.300 -0.033 0.000 0.968 329 R CA -0.451 55.412 56.100 -0.394 0.000 0.837 329 R CB 0.610 30.454 30.300 -0.760 0.000 1.133 329 R HN 0.527 nan 8.270 nan 0.000 0.450 330 D N 3.565 123.947 120.400 -0.030 0.000 2.447 330 D HA -0.021 4.619 4.640 -0.000 0.000 0.265 330 D C 0.925 177.245 176.300 0.033 0.000 1.250 330 D CA -0.540 53.532 54.000 0.120 0.000 1.046 330 D CB 0.491 41.355 40.800 0.106 0.000 1.095 330 D HN 0.439 nan 8.370 nan 0.000 0.555 331 M N -0.699 118.907 119.600 0.010 0.000 2.229 331 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 331 M C 1.752 177.956 176.300 -0.159 0.000 1.063 331 M CA 1.562 56.826 55.300 -0.060 0.000 1.114 331 M CB -0.525 31.983 32.600 -0.154 0.000 1.387 331 M HN 0.628 nan 8.290 nan 0.000 0.420 332 E N -0.485 119.628 120.200 -0.144 0.000 2.072 332 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 332 E C 1.935 178.415 176.600 -0.200 0.000 0.985 332 E CA 1.400 57.687 56.400 -0.189 0.000 0.801 332 E CB -0.135 29.487 29.700 -0.129 0.000 0.750 332 E HN 0.686 nan 8.360 nan 0.000 0.452 333 E N -0.551 119.559 120.200 -0.150 0.000 2.072 333 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 333 E C 1.997 178.518 176.600 -0.131 0.000 0.985 333 E CA 0.897 57.211 56.400 -0.142 0.000 0.801 333 E CB -0.226 29.381 29.700 -0.154 0.000 0.750 333 E HN 0.292 nan 8.360 nan 0.000 0.452 334 Y N 1.192 121.367 120.300 -0.209 0.000 2.049 334 Y HA -0.276 4.274 4.550 -0.000 0.000 0.277 334 Y C 2.093 177.849 175.900 -0.239 0.000 1.143 334 Y CA 2.011 60.004 58.100 -0.177 0.000 1.115 334 Y CB -0.988 37.383 38.460 -0.148 0.000 0.975 334 Y HN 0.087 nan 8.280 nan 0.000 0.487 335 A N 0.735 123.048 122.820 -0.845 0.000 1.892 335 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 335 A C 2.491 179.739 177.584 -0.559 0.000 1.188 335 A CA 2.312 53.643 52.037 -1.177 0.000 0.631 335 A CB -0.969 17.047 19.000 -1.640 0.000 0.822 335 A HN 0.598 nan 8.150 nan 0.000 0.447 336 R N -1.044 119.232 120.500 -0.374 0.000 2.148 336 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 336 R C 1.376 177.595 176.300 -0.135 0.000 1.088 336 R CA 1.452 57.438 56.100 -0.189 0.000 0.985 336 R CB 0.013 30.224 30.300 -0.149 0.000 0.880 336 R HN 0.527 nan 8.270 nan 0.000 0.451 337 E N -0.888 119.216 120.200 -0.161 0.000 2.399 337 E HA 0.025 4.375 4.350 -0.000 0.000 0.205 337 E C 1.641 178.187 176.600 -0.090 0.000 0.906 337 E CA 0.493 56.833 56.400 -0.099 0.000 0.998 337 E CB 0.928 30.588 29.700 -0.067 0.000 1.002 337 E HN 0.161 nan 8.360 nan 0.000 0.501 338 V N 0.450 120.272 119.914 -0.153 0.000 2.854 338 V HA -0.015 4.105 4.120 -0.000 0.000 0.236 338 V C 1.939 177.949 176.094 -0.140 0.000 1.157 338 V CA 0.353 62.599 62.300 -0.090 0.000 1.187 338 V CB -0.534 31.349 31.823 0.101 0.000 0.949 338 V HN 0.049 nan 8.190 nan 0.000 0.488 339 F N 3.707 123.305 119.950 -0.586 0.000 2.063 339 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 339 F C 0.069 175.837 175.800 -0.053 0.000 1.099 339 F CA 2.885 60.671 58.000 -0.356 0.000 1.220 339 F CB -1.372 37.314 39.000 -0.522 0.000 0.972 339 F HN 0.209 nan 8.300 nan 0.000 0.487 340 P HA -0.158 nan 4.420 nan 0.000 0.219 340 P C 2.054 179.182 177.300 -0.287 0.000 1.150 340 P CA 1.961 64.944 63.100 -0.195 0.000 0.814 340 P CB -0.241 31.416 31.700 -0.071 0.000 0.787 341 I N 0.113 120.577 120.570 -0.177 0.000 2.286 341 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 341 I C 2.546 178.587 176.117 -0.127 0.000 1.104 341 I CA 1.260 62.474 61.300 -0.142 0.000 1.397 341 I CB -0.664 37.286 38.000 -0.083 0.000 1.072 341 I HN -0.052 nan 8.210 nan 0.000 0.417 342 E N 0.776 120.913 120.200 -0.105 0.000 2.047 342 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 342 E C 2.088 178.621 176.600 -0.111 0.000 0.987 342 E CA 0.862 57.227 56.400 -0.057 0.000 0.799 342 E CB -0.049 29.667 29.700 0.028 0.000 0.752 342 E HN 0.394 nan 8.360 nan 0.000 0.449 343 E N 0.938 120.995 120.200 -0.239 0.000 2.070 343 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 343 E C 2.039 178.521 176.600 -0.196 0.000 1.004 343 E CA 0.988 57.246 56.400 -0.236 0.000 0.805 343 E CB -0.140 29.354 29.700 -0.344 0.000 0.744 343 E HN 0.352 nan 8.360 nan 0.000 0.451 344 E N 0.409 120.451 120.200 -0.263 0.000 2.077 344 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 344 E C 1.997 178.522 176.600 -0.124 0.000 0.989 344 E CA 0.985 57.249 56.400 -0.227 0.000 0.800 344 E CB -0.021 29.535 29.700 -0.240 0.000 0.746 344 E HN 0.172 nan 8.360 nan 0.000 0.452 345 A N 1.279 124.043 122.820 -0.094 0.000 1.972 345 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 345 A C 1.832 179.403 177.584 -0.022 0.000 1.169 345 A CA 1.274 53.282 52.037 -0.048 0.000 0.635 345 A CB -0.459 18.523 19.000 -0.030 0.000 0.810 345 A HN 0.259 nan 8.150 nan 0.000 0.446 346 N N -0.804 117.885 118.700 -0.018 0.000 2.550 346 N HA 0.021 4.761 4.740 -0.000 0.000 0.186 346 N C 1.259 176.778 175.510 0.015 0.000 1.110 346 N CA 1.244 54.307 53.050 0.022 0.000 0.912 346 N CB 0.217 38.732 38.487 0.046 0.000 0.968 346 N HN 0.703 nan 8.380 nan 0.000 0.448 347 G N -0.084 108.706 108.800 -0.017 0.000 2.238 347 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 347 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 347 G C 0.097 174.984 174.900 -0.023 0.000 0.996 347 G CA -0.220 44.872 45.100 -0.014 0.000 0.632 347 G HN 0.224 nan 8.290 nan 0.000 0.503 348 L N 1.455 122.660 121.223 -0.029 0.000 2.476 348 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 348 L C 1.286 178.072 176.870 -0.139 0.000 1.224 348 L CA 0.637 55.467 54.840 -0.018 0.000 0.821 348 L CB 0.386 42.486 42.059 0.068 0.000 1.101 348 L HN 0.387 nan 8.230 nan 0.000 0.488 349 D N -0.860 119.473 120.400 -0.111 0.000 2.516 349 D HA -0.089 4.551 4.640 -0.000 0.000 0.241 349 D C 1.350 177.566 176.300 -0.140 0.000 1.246 349 D CA -0.220 53.683 54.000 -0.162 0.000 0.808 349 D CB -0.310 40.454 40.800 -0.061 0.000 1.147 349 D HN 0.778 nan 8.370 nan 0.000 0.527 350 W N 2.046 123.364 121.300 0.030 0.000 2.359 350 W HA -0.127 4.533 4.660 -0.000 0.000 0.275 350 W C 1.231 177.780 176.519 0.050 0.000 1.217 350 W CA 0.721 58.089 57.345 0.039 0.000 1.196 350 W CB -0.776 28.724 29.460 0.068 0.000 1.129 350 W HN -0.050 nan 8.180 nan 0.000 0.566 351 M N 0.338 119.595 119.600 -0.572 0.000 2.556 351 M HA 0.290 4.770 4.480 -0.000 0.000 0.245 351 M C 0.449 176.631 176.300 -0.197 0.000 1.128 351 M CA 0.459 55.474 55.300 -0.475 0.000 1.069 351 M CB -1.449 30.533 32.600 -1.031 0.000 1.469 351 M HN -0.031 nan 8.290 nan 0.000 0.494 352 L N 0.000 121.128 121.223 -0.159 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.786 54.840 -0.090 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