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_E 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 0.000 176.003 176.000 0.005 0.000 1.003 3 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 4 Q N 1.966 121.765 119.800 -0.002 0.000 2.395 4 Q HA 0.261 4.601 4.340 -0.000 0.000 0.271 4 Q C -0.905 175.069 176.000 -0.043 0.000 1.026 4 Q CA 0.410 56.199 55.803 -0.023 0.000 0.900 4 Q CB 0.628 29.354 28.738 -0.019 0.000 1.266 4 Q HN 0.030 nan 8.270 nan 0.000 0.430 5 K N 2.695 123.014 120.400 -0.137 0.000 2.297 5 K HA 0.240 4.560 4.320 -0.000 0.000 0.286 5 K C -0.150 176.439 176.600 -0.019 0.000 1.053 5 K CA -0.029 56.027 56.287 -0.385 0.000 0.940 5 K CB 0.689 32.868 32.500 -0.535 0.000 1.019 5 K HN 0.453 nan 8.250 nan 0.000 0.475 6 K N 0.563 121.129 120.400 0.276 0.000 2.450 6 K HA 0.397 4.717 4.320 -0.000 0.000 0.248 6 K C -0.064 176.771 176.600 0.392 0.000 1.056 6 K CA -0.726 55.789 56.287 0.379 0.000 0.974 6 K CB 0.735 33.434 32.500 0.333 0.000 1.334 6 K HN 0.288 nan 8.250 nan 0.000 0.516 7 T N 1.417 116.152 114.554 0.301 0.000 2.767 7 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 7 T C -0.283 174.424 174.700 0.013 0.000 0.973 7 T CA -0.512 61.668 62.100 0.133 0.000 0.996 7 T CB 0.182 69.046 68.868 -0.006 0.000 0.927 7 T HN 0.260 nan 8.240 nan 0.000 0.456 8 I N 2.521 123.079 120.570 -0.020 0.000 2.404 8 I HA 0.617 4.787 4.170 -0.000 0.000 0.293 8 I C 0.273 176.371 176.117 -0.033 0.000 0.992 8 I CA -1.192 60.047 61.300 -0.102 0.000 1.149 8 I CB 1.647 39.515 38.000 -0.219 0.000 1.315 8 I HN 0.584 nan 8.210 nan 0.000 0.446 9 A N 6.428 129.236 122.820 -0.020 0.000 2.301 9 A HA 0.809 5.129 4.320 -0.000 0.000 0.312 9 A C -0.389 177.177 177.584 -0.030 0.000 1.182 9 A CA -0.440 51.563 52.037 -0.057 0.000 0.826 9 A CB 1.077 19.992 19.000 -0.141 0.000 1.134 9 A HN 0.705 nan 8.150 nan 0.000 0.501 10 V N 0.873 120.766 119.914 -0.034 0.000 3.087 10 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 10 V C -0.347 175.736 176.094 -0.019 0.000 1.187 10 V CA -0.348 61.958 62.300 0.009 0.000 0.999 10 V CB 1.075 32.959 31.823 0.102 0.000 1.049 10 V HN 1.679 nan 8.190 nan 0.000 0.431 11 V N 0.254 120.153 119.914 -0.026 0.000 3.113 11 V HA 0.773 4.893 4.120 -0.000 0.000 0.316 11 V C 0.428 176.527 176.094 0.009 0.000 1.125 11 V CA -0.160 62.133 62.300 -0.011 0.000 1.026 11 V CB 1.296 33.108 31.823 -0.017 0.000 1.080 11 V HN 2.042 nan 8.190 nan 0.000 0.444 12 N N -0.041 118.674 118.700 0.026 0.000 2.735 12 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 12 N C 1.042 176.584 175.510 0.053 0.000 1.083 12 N CA 1.572 54.639 53.050 0.028 0.000 0.703 12 N CB -1.066 37.423 38.487 0.004 0.000 1.005 12 N HN 1.537 nan 8.380 nan 0.000 0.550 13 A N -0.773 122.085 122.820 0.064 0.000 1.958 13 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 13 A C 2.214 179.837 177.584 0.064 0.000 1.178 13 A CA 2.605 54.682 52.037 0.067 0.000 0.642 13 A CB -1.104 17.929 19.000 0.056 0.000 0.816 13 A HN 0.913 nan 8.150 nan 0.000 0.453 14 T N -2.539 112.058 114.554 0.071 0.000 3.118 14 T HA 0.332 4.682 4.350 -0.000 0.000 0.260 14 T C 0.994 175.729 174.700 0.058 0.000 1.139 14 T CA 0.381 62.522 62.100 0.067 0.000 1.085 14 T CB -0.477 68.450 68.868 0.098 0.000 0.934 14 T HN 0.559 nan 8.240 nan 0.000 0.518 15 G N 0.676 109.511 108.800 0.059 0.000 2.527 15 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 15 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 15 G C 0.679 175.617 174.900 0.064 0.000 1.231 15 G CA -0.835 44.304 45.100 0.065 0.000 0.838 15 G HN 0.271 nan 8.290 nan 0.000 0.570 16 R N 0.074 120.605 120.500 0.052 0.000 2.117 16 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 16 R C 2.765 179.041 176.300 -0.040 0.000 1.143 16 R CA 2.110 58.191 56.100 -0.032 0.000 0.968 16 R CB -0.111 30.090 30.300 -0.164 0.000 0.863 16 R HN 0.727 nan 8.270 nan 0.000 0.444 17 Q N -0.231 119.599 119.800 0.049 0.000 1.965 17 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 17 Q C 2.326 178.393 176.000 0.113 0.000 0.981 17 Q CA 1.436 57.298 55.803 0.098 0.000 0.834 17 Q CB -0.291 28.640 28.738 0.323 0.000 0.900 17 Q HN 0.344 nan 8.270 nan 0.000 0.426 18 A N 1.632 124.608 122.820 0.261 0.000 1.859 18 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 18 A C 2.407 180.038 177.584 0.077 0.000 1.209 18 A CA 2.341 54.519 52.037 0.235 0.000 0.639 18 A CB -1.409 17.706 19.000 0.191 0.000 0.835 18 A HN 0.462 nan 8.150 nan 0.000 0.450 19 A N -1.123 121.726 122.820 0.048 0.000 1.915 19 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 19 A C 2.509 180.077 177.584 -0.027 0.000 1.198 19 A CA 2.788 54.831 52.037 0.011 0.000 0.647 19 A CB -1.292 17.713 19.000 0.010 0.000 0.825 19 A HN 0.651 nan 8.150 nan 0.000 0.456 20 S N -0.924 114.746 115.700 -0.051 0.000 2.353 20 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 20 S C 1.936 176.462 174.600 -0.124 0.000 1.035 20 S CA 1.717 59.861 58.200 -0.093 0.000 1.025 20 S CB -0.539 62.594 63.200 -0.112 0.000 0.902 20 S HN 0.627 nan 8.310 nan 0.000 0.440 21 L N 1.825 122.957 121.223 -0.150 0.000 1.970 21 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 21 L C 2.103 178.912 176.870 -0.102 0.000 1.071 21 L CA 1.920 56.656 54.840 -0.173 0.000 0.751 21 L CB -0.936 40.995 42.059 -0.214 0.000 0.889 21 L HN 0.446 nan 8.230 nan 0.000 0.432 22 I N -0.553 119.986 120.570 -0.052 0.000 2.145 22 I HA -0.402 3.768 4.170 -0.000 0.000 0.244 22 I C 2.742 178.832 176.117 -0.045 0.000 1.075 22 I CA 1.778 63.059 61.300 -0.032 0.000 1.332 22 I CB -0.362 37.636 38.000 -0.005 0.000 1.033 22 I HN 0.335 nan 8.210 nan 0.000 0.410 23 R N -0.055 120.413 120.500 -0.053 0.000 2.080 23 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 23 R C 2.265 178.524 176.300 -0.070 0.000 1.137 23 R CA 1.661 57.727 56.100 -0.058 0.000 0.943 23 R CB -0.667 29.594 30.300 -0.064 0.000 0.846 23 R HN 0.243 nan 8.270 nan 0.000 0.431 24 V N 0.955 120.813 119.914 -0.094 0.000 2.358 24 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 24 V C 2.465 178.522 176.094 -0.062 0.000 1.047 24 V CA 1.880 64.117 62.300 -0.106 0.000 1.035 24 V CB -0.684 31.037 31.823 -0.170 0.000 0.658 24 V HN 0.425 nan 8.190 nan 0.000 0.452 25 A N 0.081 122.866 122.820 -0.058 0.000 1.877 25 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 25 A C 2.435 180.049 177.584 0.049 0.000 1.186 25 A CA 2.245 54.278 52.037 -0.007 0.000 0.620 25 A CB -0.871 18.069 19.000 -0.101 0.000 0.822 25 A HN 0.562 nan 8.150 nan 0.000 0.443 26 A N -0.088 122.725 122.820 -0.010 0.000 1.858 26 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 26 A C 2.552 180.106 177.584 -0.050 0.000 1.190 26 A CA 2.356 54.372 52.037 -0.035 0.000 0.617 26 A CB -1.231 17.743 19.000 -0.042 0.000 0.827 26 A HN 1.205 nan 8.150 nan 0.000 0.443 27 A N -0.157 122.636 122.820 -0.045 0.000 1.948 27 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 27 A C 2.126 179.679 177.584 -0.051 0.000 1.177 27 A CA 2.366 54.373 52.037 -0.050 0.000 0.636 27 A CB -1.208 17.760 19.000 -0.053 0.000 0.815 27 A HN 1.247 nan 8.150 nan 0.000 0.449 28 V N -4.220 115.674 119.914 -0.033 0.000 3.623 28 V HA 0.535 4.655 4.120 -0.000 0.000 0.271 28 V C 1.312 177.339 176.094 -0.113 0.000 1.248 28 V CA 0.900 63.173 62.300 -0.045 0.000 1.156 28 V CB -0.653 31.170 31.823 0.000 0.000 0.870 28 V HN 1.517 nan 8.190 nan 0.000 0.453 29 G N -0.767 107.952 108.800 -0.134 0.000 2.192 29 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.193 29 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.193 29 G C -0.010 174.693 174.900 -0.328 0.000 0.999 29 G CA 0.060 45.024 45.100 -0.226 0.000 0.659 29 G HN 0.651 nan 8.290 nan 0.000 0.503 30 H N 0.154 119.114 119.070 -0.182 0.000 2.505 30 H HA 0.493 5.049 4.556 -0.000 0.000 0.355 30 H C 0.014 175.181 175.328 -0.268 0.000 1.179 30 H CA 0.145 56.095 56.048 -0.163 0.000 1.343 30 H CB 0.768 30.474 29.762 -0.093 0.000 1.501 30 H HN 0.409 nan 8.280 nan 0.000 0.569 31 H N -0.116 119.028 119.070 0.123 0.000 2.463 31 H HA 0.351 4.907 4.556 -0.000 0.000 0.332 31 H C -0.492 174.858 175.328 0.038 0.000 1.127 31 H CA -0.522 55.559 56.048 0.056 0.000 1.238 31 H CB 1.217 31.003 29.762 0.040 0.000 1.478 31 H HN 0.130 nan 8.280 nan 0.000 0.499 32 V N 4.005 123.992 119.914 0.121 0.000 2.483 32 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 32 V C -0.265 175.868 176.094 0.065 0.000 1.027 32 V CA -0.898 61.440 62.300 0.063 0.000 0.855 32 V CB 1.492 33.330 31.823 0.024 0.000 0.995 32 V HN 0.745 nan 8.190 nan 0.000 0.424 33 R N 3.272 123.819 120.500 0.078 0.000 2.215 33 R HA 0.797 5.137 4.340 -0.000 0.000 0.336 33 R C -0.291 176.084 176.300 0.126 0.000 0.996 33 R CA -0.180 56.016 56.100 0.159 0.000 0.847 33 R CB 1.747 32.167 30.300 0.200 0.000 1.127 33 R HN 0.814 nan 8.270 nan 0.000 0.465 34 A N 2.454 125.354 122.820 0.132 0.000 2.374 34 A HA 0.362 4.682 4.320 -0.000 0.000 0.317 34 A C -1.065 176.618 177.584 0.165 0.000 1.094 34 A CA -0.705 51.391 52.037 0.099 0.000 0.765 34 A CB 1.755 20.781 19.000 0.044 0.000 1.268 34 A HN 0.526 nan 8.150 nan 0.000 0.438 35 Q N 1.304 121.171 119.800 0.111 0.000 2.282 35 Q HA 0.592 4.932 4.340 -0.000 0.000 0.260 35 Q C -1.232 174.826 176.000 0.097 0.000 0.964 35 Q CA -0.461 55.415 55.803 0.122 0.000 0.880 35 Q CB 1.584 30.356 28.738 0.057 0.000 1.286 35 Q HN 1.234 nan 8.270 nan 0.000 0.445 36 V N 2.118 122.097 119.914 0.108 0.000 2.789 36 V HA 0.415 4.535 4.120 -0.000 0.000 0.311 36 V C 0.661 176.847 176.094 0.154 0.000 1.073 36 V CA -0.166 62.209 62.300 0.125 0.000 0.921 36 V CB 1.387 33.255 31.823 0.075 0.000 1.009 36 V HN 1.038 nan 8.190 nan 0.000 0.426 37 H N 2.077 121.163 119.070 0.026 0.000 2.428 37 H HA 0.410 4.966 4.556 -0.000 0.000 0.296 37 H C 1.001 176.342 175.328 0.022 0.000 1.062 37 H CA 0.820 56.883 56.048 0.025 0.000 1.350 37 H CB 0.329 30.104 29.762 0.021 0.000 1.403 37 H HN 0.807 nan 8.280 nan 0.000 0.533 38 S N -0.919 114.490 115.700 -0.484 0.000 2.537 38 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 38 S C 0.006 174.478 174.600 -0.213 0.000 1.142 38 S CA -0.909 57.041 58.200 -0.418 0.000 0.870 38 S CB 1.407 64.225 63.200 -0.637 0.000 1.112 38 S HN 0.325 nan 8.310 nan 0.000 0.466 39 L N 2.218 123.366 121.223 -0.126 0.000 2.591 39 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 39 L C 0.435 177.268 176.870 -0.062 0.000 1.133 39 L CA 0.440 55.237 54.840 -0.072 0.000 0.880 39 L CB -0.088 41.938 42.059 -0.055 0.000 1.033 39 L HN 0.446 nan 8.230 nan 0.000 0.450 40 K N 1.174 121.524 120.400 -0.083 0.000 2.276 40 K HA 0.549 4.869 4.320 -0.000 0.000 0.285 40 K C 0.097 176.678 176.600 -0.031 0.000 1.062 40 K CA -0.065 56.191 56.287 -0.052 0.000 0.918 40 K CB 1.257 33.724 32.500 -0.054 0.000 1.055 40 K HN 0.104 nan 8.250 nan 0.000 0.477 41 G N 1.539 110.336 108.800 -0.005 0.000 2.329 41 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.308 41 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.308 41 G C -0.070 174.841 174.900 0.018 0.000 1.587 41 G CA -0.906 44.205 45.100 0.019 0.000 0.978 41 G HN 0.580 nan 8.290 nan 0.000 0.685 42 L N 1.159 122.398 121.223 0.025 0.000 1.970 42 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 42 L C 2.730 179.611 176.870 0.018 0.000 1.071 42 L CA 1.588 56.440 54.840 0.020 0.000 0.751 42 L CB -0.311 41.764 42.059 0.026 0.000 0.889 42 L HN 0.649 nan 8.230 nan 0.000 0.432 43 I N 0.666 121.253 120.570 0.028 0.000 2.163 43 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 43 I C 2.982 179.111 176.117 0.019 0.000 1.085 43 I CA 1.569 62.884 61.300 0.025 0.000 1.347 43 I CB -2.072 35.951 38.000 0.038 0.000 1.044 43 I HN 0.394 nan 8.210 nan 0.000 0.408 44 A N 0.910 123.744 122.820 0.024 0.000 1.873 44 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 44 A C 2.270 179.850 177.584 -0.005 0.000 1.193 44 A CA 1.995 54.039 52.037 0.011 0.000 0.629 44 A CB -0.799 18.204 19.000 0.004 0.000 0.826 44 A HN 0.532 nan 8.150 nan 0.000 0.447 45 E N -0.716 119.480 120.200 -0.006 0.000 2.077 45 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 45 E C 2.075 178.667 176.600 -0.013 0.000 0.989 45 E CA 1.187 57.580 56.400 -0.013 0.000 0.800 45 E CB -0.226 29.468 29.700 -0.010 0.000 0.746 45 E HN 0.851 nan 8.360 nan 0.000 0.452 46 E N 1.354 121.549 120.200 -0.008 0.000 2.021 46 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 46 E C 2.185 178.776 176.600 -0.015 0.000 1.015 46 E CA 1.360 57.754 56.400 -0.010 0.000 0.824 46 E CB -0.175 29.522 29.700 -0.005 0.000 0.762 46 E HN 0.188 nan 8.360 nan 0.000 0.454 47 L N 0.495 121.710 121.223 -0.013 0.000 2.127 47 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 47 L C 2.960 179.813 176.870 -0.028 0.000 1.089 47 L CA 1.578 56.408 54.840 -0.017 0.000 0.757 47 L CB -0.571 41.483 42.059 -0.009 0.000 0.899 47 L HN 0.342 nan 8.230 nan 0.000 0.434 48 Q N 0.178 119.959 119.800 -0.030 0.000 2.170 48 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 48 Q C 2.287 178.264 176.000 -0.038 0.000 0.976 48 Q CA 1.628 57.406 55.803 -0.042 0.000 0.858 48 Q CB -0.021 28.693 28.738 -0.041 0.000 0.907 48 Q HN 0.545 nan 8.270 nan 0.000 0.433 49 A N 0.541 123.343 122.820 -0.030 0.000 1.929 49 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 49 A C 0.975 178.542 177.584 -0.027 0.000 1.176 49 A CA 0.184 52.205 52.037 -0.027 0.000 0.628 49 A CB -0.421 18.566 19.000 -0.022 0.000 0.816 49 A HN 0.401 nan 8.150 nan 0.000 0.444 50 I N 0.792 121.346 120.570 -0.028 0.000 2.826 50 I HA -0.057 4.113 4.170 -0.000 0.000 0.295 50 I C -1.360 174.741 176.117 -0.028 0.000 1.213 50 I CA -0.969 60.314 61.300 -0.029 0.000 1.436 50 I CB 0.404 38.386 38.000 -0.030 0.000 1.348 50 I HN 0.126 nan 8.210 nan 0.000 0.570 51 P HA -0.158 nan 4.420 nan 0.000 0.212 51 P C 0.550 177.846 177.300 -0.007 0.000 1.178 51 P CA 1.421 64.509 63.100 -0.019 0.000 0.915 51 P CB 0.102 31.789 31.700 -0.021 0.000 0.788 52 N N -0.604 118.087 118.700 -0.015 0.000 2.410 52 N HA 0.077 4.817 4.740 -0.000 0.000 0.231 52 N C -0.654 174.879 175.510 0.038 0.000 1.172 52 N CA 0.274 53.339 53.050 0.025 0.000 0.849 52 N CB 0.033 38.458 38.487 -0.103 0.000 1.116 52 N HN 0.037 nan 8.380 nan 0.000 0.485 53 V N 0.666 120.581 119.914 0.002 0.000 2.417 53 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 53 V C 0.182 176.241 176.094 -0.058 0.000 1.024 53 V CA -0.461 61.830 62.300 -0.015 0.000 0.861 53 V CB 1.973 33.780 31.823 -0.026 0.000 0.985 53 V HN 0.002 nan 8.190 nan 0.000 0.436 54 T N 6.665 121.164 114.554 -0.091 0.000 2.792 54 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 54 T C -0.370 174.101 174.700 -0.382 0.000 0.990 54 T CA -0.310 61.643 62.100 -0.245 0.000 0.960 54 T CB 0.932 69.638 68.868 -0.269 0.000 0.939 54 T HN 0.330 nan 8.240 nan 0.000 0.439 55 L N 2.934 123.888 121.223 -0.449 0.000 2.344 55 L HA 0.672 5.012 4.340 -0.000 0.000 0.272 55 L C -1.022 175.462 176.870 -0.643 0.000 1.035 55 L CA -0.952 53.663 54.840 -0.375 0.000 0.807 55 L CB 1.126 43.081 42.059 -0.173 0.000 1.237 55 L HN 0.571 nan 8.230 nan 0.000 0.442 56 F N 0.702 120.639 119.950 -0.022 0.000 2.577 56 F HA 0.295 4.822 4.527 -0.000 0.000 0.344 56 F C 0.123 175.915 175.800 -0.014 0.000 1.145 56 F CA -0.485 57.502 58.000 -0.023 0.000 0.996 56 F CB 1.559 40.537 39.000 -0.036 0.000 1.248 56 F HN 0.398 nan 8.300 nan 0.000 0.447 57 Q N 2.820 122.689 119.800 0.116 0.000 2.337 57 Q HA 0.637 4.977 4.340 -0.000 0.000 0.255 57 Q C -0.176 175.869 176.000 0.076 0.000 0.997 57 Q CA -0.180 55.662 55.803 0.066 0.000 0.925 57 Q CB 1.000 29.745 28.738 0.012 0.000 1.212 57 Q HN 0.965 nan 8.270 nan 0.000 0.436 58 G N 3.974 112.820 108.800 0.077 0.000 2.355 58 G HA2 0.237 4.197 3.960 -0.000 0.000 0.296 58 G HA3 0.237 4.197 3.960 -0.000 0.000 0.296 58 G C -3.227 171.716 174.900 0.072 0.000 1.507 58 G CA -0.888 44.251 45.100 0.065 0.000 0.823 58 G HN 0.487 nan 8.290 nan 0.000 0.569 59 P HA 0.363 nan 4.420 nan 0.000 0.276 59 P C 0.613 177.940 177.300 0.045 0.000 1.244 59 P CA -0.537 62.600 63.100 0.060 0.000 0.801 59 P CB 1.906 33.637 31.700 0.051 0.000 1.006 60 L N 0.370 121.619 121.223 0.043 0.000 2.298 60 L HA 0.085 4.425 4.340 -0.000 0.000 0.209 60 L C 1.367 178.256 176.870 0.032 0.000 1.084 60 L CA 0.014 54.876 54.840 0.036 0.000 0.816 60 L CB -0.275 41.807 42.059 0.039 0.000 0.967 60 L HN 0.294 nan 8.230 nan 0.000 0.460 61 L N 1.984 123.225 121.223 0.030 0.000 2.615 61 L HA -0.009 4.331 4.340 -0.000 0.000 0.271 61 L C 0.389 177.271 176.870 0.020 0.000 1.183 61 L CA 0.672 55.526 54.840 0.023 0.000 0.933 61 L CB -0.865 41.208 42.059 0.022 0.000 1.199 61 L HN 0.299 nan 8.230 nan 0.000 0.487 62 N N 3.172 121.881 118.700 0.015 0.000 2.696 62 N HA -0.281 4.459 4.740 -0.000 0.000 0.256 62 N C -0.443 175.076 175.510 0.015 0.000 1.031 62 N CA 0.803 53.861 53.050 0.012 0.000 0.730 62 N CB -0.970 37.523 38.487 0.010 0.000 0.894 62 N HN 0.717 nan 8.380 nan 0.000 0.544 63 N N -0.024 118.687 118.700 0.017 0.000 2.651 63 N HA 0.116 4.856 4.740 -0.000 0.000 0.277 63 N C 0.716 176.234 175.510 0.014 0.000 1.787 63 N CA -0.196 52.863 53.050 0.015 0.000 0.818 63 N CB 0.294 38.790 38.487 0.016 0.000 1.316 63 N HN 0.085 nan 8.380 nan 0.000 0.503 64 V N -1.626 118.299 119.914 0.019 0.000 2.568 64 V HA 0.020 4.140 4.120 -0.000 0.000 0.253 64 V C -0.946 175.156 176.094 0.014 0.000 1.072 64 V CA 1.058 63.374 62.300 0.028 0.000 1.084 64 V CB -1.591 30.249 31.823 0.029 0.000 0.676 64 V HN 0.246 nan 8.190 nan 0.000 0.469 65 P HA -0.131 nan 4.420 nan 0.000 0.215 65 P C 2.158 179.423 177.300 -0.058 0.000 1.153 65 P CA 1.498 64.587 63.100 -0.019 0.000 0.853 65 P CB -0.071 31.621 31.700 -0.013 0.000 0.788 66 L N -1.415 119.771 121.223 -0.061 0.000 2.017 66 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 66 L C 2.222 178.986 176.870 -0.176 0.000 1.073 66 L CA 1.827 56.592 54.840 -0.125 0.000 0.745 66 L CB -0.531 41.490 42.059 -0.064 0.000 0.894 66 L HN -0.068 nan 8.230 nan 0.000 0.432 67 M N -0.732 118.826 119.600 -0.069 0.000 2.080 67 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 67 M C 1.783 178.115 176.300 0.052 0.000 1.068 67 M CA 1.773 57.067 55.300 -0.010 0.000 1.109 67 M CB -0.889 31.808 32.600 0.162 0.000 1.342 67 M HN 0.243 nan 8.290 nan 0.000 0.405 68 D N 0.429 120.864 120.400 0.060 0.000 2.104 68 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 68 D C 2.050 178.334 176.300 -0.027 0.000 0.994 68 D CA 1.762 55.808 54.000 0.078 0.000 0.830 68 D CB -0.437 40.380 40.800 0.027 0.000 0.959 68 D HN 0.347 nan 8.370 nan 0.000 0.452 69 T N 1.391 115.841 114.554 -0.173 0.000 2.708 69 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 69 T C 2.082 176.520 174.700 -0.437 0.000 1.037 69 T CA 0.520 62.432 62.100 -0.314 0.000 1.146 69 T CB -0.479 68.100 68.868 -0.481 0.000 0.865 69 T HN 0.038 nan 8.240 nan 0.000 0.435 70 L N 0.505 121.385 121.223 -0.571 0.000 2.021 70 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 70 L C 1.818 178.427 176.870 -0.435 0.000 1.074 70 L CA 1.900 56.383 54.840 -0.594 0.000 0.760 70 L CB -0.607 41.028 42.059 -0.707 0.000 0.889 70 L HN 0.200 nan 8.230 nan 0.000 0.433 71 F N -0.211 119.691 119.950 -0.081 0.000 2.748 71 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 71 F C 1.135 176.905 175.800 -0.050 0.000 1.154 71 F CA -0.185 57.794 58.000 -0.035 0.000 1.446 71 F CB -0.723 38.280 39.000 0.005 0.000 1.112 71 F HN 0.097 nan 8.300 nan 0.000 0.584 72 E N 0.353 120.583 120.200 0.051 0.000 2.415 72 E HA 0.237 4.587 4.350 -0.000 0.000 0.260 72 E C 1.314 177.908 176.600 -0.010 0.000 1.016 72 E CA 0.641 57.053 56.400 0.021 0.000 0.924 72 E CB 0.062 29.755 29.700 -0.011 0.000 0.961 72 E HN 0.411 nan 8.360 nan 0.000 0.459 73 G N 2.512 111.293 108.800 -0.031 0.000 2.168 73 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 73 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 73 G C 0.287 175.012 174.900 -0.292 0.000 0.977 73 G CA 0.096 45.125 45.100 -0.118 0.000 0.659 73 G HN 0.739 nan 8.290 nan 0.000 0.533 74 A N -0.214 122.503 122.820 -0.172 0.000 2.331 74 A HA 0.723 5.043 4.320 -0.000 0.000 0.283 74 A C 0.896 178.358 177.584 -0.204 0.000 1.142 74 A CA 0.094 52.025 52.037 -0.177 0.000 0.812 74 A CB 0.374 19.407 19.000 0.057 0.000 1.074 74 A HN 0.430 nan 8.150 nan 0.000 0.497 75 H N 1.684 120.800 119.070 0.077 0.000 2.885 75 H HA 0.354 4.910 4.556 -0.000 0.000 0.260 75 H C -0.131 175.231 175.328 0.057 0.000 0.985 75 H CA 0.455 56.545 56.048 0.071 0.000 1.210 75 H CB 0.255 30.050 29.762 0.056 0.000 1.466 75 H HN 0.493 nan 8.280 nan 0.000 0.493 76 L N -0.201 121.061 121.223 0.064 0.000 2.303 76 L HA 0.782 5.122 4.340 -0.000 0.000 0.256 76 L C -0.748 176.109 176.870 -0.022 0.000 1.034 76 L CA -1.282 53.505 54.840 -0.087 0.000 0.832 76 L CB 2.550 44.218 42.059 -0.651 0.000 1.403 76 L HN -0.016 nan 8.230 nan 0.000 0.419 77 A N 0.919 123.765 122.820 0.045 0.000 2.540 77 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 77 A C -1.965 175.745 177.584 0.211 0.000 1.056 77 A CA -0.306 51.784 52.037 0.089 0.000 0.700 77 A CB 1.388 20.429 19.000 0.068 0.000 1.280 77 A HN 0.588 nan 8.150 nan 0.000 0.398 78 F N 4.382 124.350 119.950 0.030 0.000 2.513 78 F HA 0.640 5.167 4.527 -0.000 0.000 0.358 78 F C -1.251 174.518 175.800 -0.051 0.000 1.118 78 F CA -0.857 57.151 58.000 0.013 0.000 1.037 78 F CB 0.694 39.736 39.000 0.070 0.000 1.276 78 F HN 0.377 nan 8.300 nan 0.000 0.446 79 I N 5.022 125.209 120.570 -0.637 0.000 2.339 79 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 79 I C -0.821 174.927 176.117 -0.615 0.000 0.994 79 I CA -0.662 60.367 61.300 -0.452 0.000 1.191 79 I CB 1.164 39.118 38.000 -0.076 0.000 1.343 79 I HN 0.618 nan 8.210 nan 0.000 0.458 80 N N 4.471 122.848 118.700 -0.539 0.000 2.581 80 N HA 0.299 5.039 4.740 -0.000 0.000 0.279 80 N C -0.418 175.004 175.510 -0.147 0.000 1.124 80 N CA -0.367 52.432 53.050 -0.419 0.000 0.833 80 N CB 1.193 39.402 38.487 -0.465 0.000 1.338 80 N HN 0.655 nan 8.380 nan 0.000 0.533 81 T N -0.359 114.173 114.554 -0.036 0.000 2.847 81 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 81 T C 0.116 174.826 174.700 0.017 0.000 0.984 81 T CA -0.486 61.629 62.100 0.025 0.000 0.988 81 T CB 1.497 70.423 68.868 0.096 0.000 1.040 81 T HN 0.324 nan 8.240 nan 0.000 0.528 82 T N -0.610 113.953 114.554 0.016 0.000 2.916 82 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 82 T C 1.392 176.097 174.700 0.008 0.000 1.031 82 T CA -0.080 62.025 62.100 0.008 0.000 0.993 82 T CB 1.393 70.249 68.868 -0.020 0.000 1.045 82 T HN 0.890 nan 8.240 nan 0.000 0.454 83 S N 3.699 119.408 115.700 0.015 0.000 2.402 83 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 83 S C 1.643 176.239 174.600 -0.006 0.000 1.030 83 S CA 1.607 59.816 58.200 0.015 0.000 1.003 83 S CB -0.642 62.569 63.200 0.017 0.000 0.813 83 S HN 0.863 nan 8.310 nan 0.000 0.477 84 Q N 1.107 120.887 119.800 -0.033 0.000 2.376 84 Q HA -0.034 4.306 4.340 -0.000 0.000 0.211 84 Q C 2.399 178.378 176.000 -0.035 0.000 0.986 84 Q CA 1.371 57.145 55.803 -0.048 0.000 0.886 84 Q CB -0.569 28.115 28.738 -0.091 0.000 0.927 84 Q HN 0.859 nan 8.270 nan 0.000 0.457 85 A N 0.208 123.014 122.820 -0.023 0.000 1.975 85 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 85 A C 1.138 178.729 177.584 0.012 0.000 1.170 85 A CA 1.184 53.218 52.037 -0.005 0.000 0.656 85 A CB 0.075 19.077 19.000 0.003 0.000 0.821 85 A HN 0.453 nan 8.150 nan 0.000 0.449 86 G N -0.873 107.935 108.800 0.014 0.000 2.288 86 G HA2 0.149 4.109 3.960 -0.000 0.000 0.227 86 G HA3 0.149 4.109 3.960 -0.000 0.000 0.227 86 G C -1.580 173.335 174.900 0.023 0.000 1.339 86 G CA -0.115 44.996 45.100 0.019 0.000 1.057 86 G HN 0.157 nan 8.290 nan 0.000 0.470 87 D N 1.296 121.708 120.400 0.021 0.000 2.356 87 D HA 0.227 4.867 4.640 -0.000 0.000 0.272 87 D C 1.579 177.895 176.300 0.026 0.000 1.337 87 D CA 0.255 54.268 54.000 0.022 0.000 0.970 87 D CB 0.465 41.272 40.800 0.011 0.000 1.092 87 D HN 0.452 nan 8.370 nan 0.000 0.516 88 E N 2.935 123.161 120.200 0.044 0.000 2.333 88 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 88 E C 1.625 178.255 176.600 0.050 0.000 1.007 88 E CA 0.550 56.988 56.400 0.064 0.000 0.845 88 E CB 0.374 30.132 29.700 0.097 0.000 0.766 88 E HN 0.664 nan 8.360 nan 0.000 0.507 89 I N 0.639 121.221 120.570 0.020 0.000 2.480 89 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 89 I C 2.480 178.546 176.117 -0.085 0.000 1.124 89 I CA 0.519 61.802 61.300 -0.029 0.000 1.444 89 I CB -0.133 37.853 38.000 -0.022 0.000 1.098 89 I HN 0.033 nan 8.210 nan 0.000 0.428 90 A N 1.088 123.875 122.820 -0.056 0.000 1.897 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 90 A C 2.262 179.812 177.584 -0.057 0.000 1.181 90 A CA 1.194 53.189 52.037 -0.071 0.000 0.620 90 A CB -0.614 18.364 19.000 -0.037 0.000 0.821 90 A HN 0.319 nan 8.150 nan 0.000 0.443 91 I N -0.389 120.170 120.570 -0.017 0.000 2.252 91 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 91 I C 2.643 178.772 176.117 0.019 0.000 1.102 91 I CA 1.100 62.408 61.300 0.014 0.000 1.385 91 I CB -0.494 37.528 38.000 0.036 0.000 1.064 91 I HN 0.399 nan 8.210 nan 0.000 0.414 92 G N 0.626 109.426 108.800 -0.000 0.000 2.422 92 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 92 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 92 G C 1.757 176.584 174.900 -0.121 0.000 1.140 92 G CA 0.432 45.519 45.100 -0.021 0.000 0.775 92 G HN 0.310 nan 8.290 nan 0.000 0.545 93 K N 0.088 120.345 120.400 -0.238 0.000 2.098 93 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 93 K C 2.029 178.505 176.600 -0.206 0.000 1.051 93 K CA 0.934 56.938 56.287 -0.472 0.000 0.957 93 K CB -0.015 32.022 32.500 -0.770 0.000 0.738 93 K HN 0.051 nan 8.250 nan 0.000 0.447 94 D N 1.417 121.755 120.400 -0.103 0.000 2.123 94 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 94 D C 1.928 178.268 176.300 0.066 0.000 0.992 94 D CA 0.984 54.977 54.000 -0.011 0.000 0.833 94 D CB -0.177 40.628 40.800 0.009 0.000 0.954 94 D HN 0.079 nan 8.370 nan 0.000 0.455 95 L N 0.605 121.901 121.223 0.122 0.000 1.994 95 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 95 L C 2.535 179.489 176.870 0.140 0.000 1.071 95 L CA 1.300 56.313 54.840 0.288 0.000 0.745 95 L CB -0.487 41.787 42.059 0.359 0.000 0.892 95 L HN -0.015 nan 8.230 nan 0.000 0.431 96 A N -0.288 122.569 122.820 0.061 0.000 1.978 96 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 96 A C 1.915 179.417 177.584 -0.136 0.000 1.170 96 A CA 2.071 54.031 52.037 -0.128 0.000 0.636 96 A CB -0.518 18.466 19.000 -0.027 0.000 0.810 96 A HN 0.416 nan 8.150 nan 0.000 0.448 97 D N 0.033 120.421 120.400 -0.020 0.000 2.103 97 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 97 D C 2.328 178.570 176.300 -0.097 0.000 0.978 97 D CA 1.432 55.420 54.000 -0.020 0.000 0.829 97 D CB -0.548 40.269 40.800 0.028 0.000 0.981 97 D HN 0.411 nan 8.370 nan 0.000 0.464 98 A N 1.590 124.357 122.820 -0.088 0.000 1.865 98 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 98 A C 2.386 179.706 177.584 -0.440 0.000 1.191 98 A CA 2.729 54.713 52.037 -0.088 0.000 0.623 98 A CB -0.979 18.177 19.000 0.260 0.000 0.826 98 A HN 0.241 nan 8.150 nan 0.000 0.444 99 A N -0.363 121.845 122.820 -1.021 0.000 1.892 99 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 99 A C 2.161 179.499 177.584 -0.410 0.000 1.188 99 A CA 2.378 53.774 52.037 -1.068 0.000 0.631 99 A CB -0.572 17.958 19.000 -0.783 0.000 0.822 99 A HN 0.597 nan 8.150 nan 0.000 0.447 100 K N -0.659 119.561 120.400 -0.300 0.000 2.032 100 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 100 K C 2.286 178.817 176.600 -0.113 0.000 1.048 100 K CA 1.469 57.652 56.287 -0.174 0.000 0.927 100 K CB -0.191 32.220 32.500 -0.149 0.000 0.712 100 K HN 0.418 nan 8.250 nan 0.000 0.441 101 R N -0.202 120.237 120.500 -0.103 0.000 2.152 101 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 101 R C 2.249 178.530 176.300 -0.032 0.000 1.117 101 R CA 0.957 57.027 56.100 -0.051 0.000 0.981 101 R CB -0.215 30.068 30.300 -0.028 0.000 0.870 101 R HN 0.267 nan 8.270 nan 0.000 0.451 102 A N 0.137 122.929 122.820 -0.047 0.000 1.930 102 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 102 A C 1.854 179.444 177.584 0.010 0.000 1.175 102 A CA 1.506 53.548 52.037 0.007 0.000 0.627 102 A CB -0.603 18.424 19.000 0.044 0.000 0.815 102 A HN 0.462 nan 8.150 nan 0.000 0.443 103 G N -1.830 106.963 108.800 -0.012 0.000 2.196 103 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 103 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 103 G C 1.034 175.960 174.900 0.042 0.000 0.975 103 G CA 1.882 46.986 45.100 0.007 0.000 0.648 103 G HN 1.450 nan 8.290 nan 0.000 0.538 104 T N -1.910 112.682 114.554 0.065 0.000 3.022 104 T HA 0.491 4.841 4.350 -0.000 0.000 0.250 104 T C 1.044 175.843 174.700 0.165 0.000 1.060 104 T CA 0.063 62.236 62.100 0.121 0.000 1.013 104 T CB 0.437 69.373 68.868 0.113 0.000 0.982 104 T HN 0.251 nan 8.240 nan 0.000 0.508 105 I N 3.176 123.825 120.570 0.132 0.000 2.581 105 I HA 0.160 4.330 4.170 -0.000 0.000 0.285 105 I C 1.179 177.405 176.117 0.182 0.000 1.129 105 I CA 0.282 61.690 61.300 0.180 0.000 1.397 105 I CB 0.406 38.521 38.000 0.191 0.000 1.399 105 I HN 0.396 nan 8.210 nan 0.000 0.537 106 Q N 4.397 124.328 119.800 0.218 0.000 2.391 106 Q HA 0.128 4.468 4.340 -0.000 0.000 0.211 106 Q C 0.190 176.349 176.000 0.265 0.000 0.908 106 Q CA 0.564 56.482 55.803 0.192 0.000 0.920 106 Q CB 0.618 29.457 28.738 0.168 0.000 1.056 106 Q HN 0.649 nan 8.270 nan 0.000 0.523 107 H N -0.668 118.546 119.070 0.241 0.000 3.096 107 H HA 0.192 4.748 4.556 -0.000 0.000 0.335 107 H C -2.073 173.499 175.328 0.408 0.000 0.990 107 H CA -0.823 55.418 56.048 0.321 0.000 1.393 107 H CB 1.121 31.131 29.762 0.413 0.000 1.742 107 H HN 0.043 nan 8.280 nan 0.000 0.501 108 Y N 7.056 127.610 120.300 0.423 0.000 2.587 108 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 108 Y C -1.059 174.926 175.900 0.142 0.000 0.980 108 Y CA -0.715 57.540 58.100 0.258 0.000 1.272 108 Y CB 0.194 38.741 38.460 0.145 0.000 1.094 108 Y HN 0.505 nan 8.280 nan 0.000 0.503 109 I N 7.071 127.662 120.570 0.035 0.000 2.325 109 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 109 I C -0.995 175.096 176.117 -0.043 0.000 1.019 109 I CA -0.684 60.576 61.300 -0.067 0.000 1.302 109 I CB 0.525 38.416 38.000 -0.181 0.000 1.401 109 I HN 0.517 nan 8.210 nan 0.000 0.485 110 Y N 6.324 126.549 120.300 -0.125 0.000 2.335 110 Y HA 0.341 4.891 4.550 -0.000 0.000 0.338 110 Y C 0.220 176.169 175.900 0.082 0.000 0.977 110 Y CA -0.701 57.402 58.100 0.004 0.000 1.114 110 Y CB 1.733 40.402 38.460 0.349 0.000 1.182 110 Y HN 0.493 nan 8.280 nan 0.000 0.463 111 S N 4.754 120.030 115.700 -0.706 0.000 2.422 111 S HA 0.407 4.877 4.470 -0.000 0.000 0.283 111 S C -0.213 173.915 174.600 -0.786 0.000 1.163 111 S CA -0.103 57.799 58.200 -0.496 0.000 1.054 111 S CB -0.131 62.868 63.200 -0.334 0.000 0.967 111 S HN 0.771 nan 8.310 nan 0.000 0.499 112 S N 4.424 119.803 115.700 -0.534 0.000 2.798 112 S HA 0.877 5.347 4.470 -0.000 0.000 0.312 112 S C -0.980 173.168 174.600 -0.753 0.000 1.122 112 S CA -0.725 57.169 58.200 -0.510 0.000 0.949 112 S CB 0.726 63.788 63.200 -0.230 0.000 1.235 112 S HN 0.739 nan 8.310 nan 0.000 0.552 113 M N 1.179 120.509 119.600 -0.450 0.000 2.773 113 M HA 0.446 4.926 4.480 -0.000 0.000 0.270 113 M C -2.892 173.541 176.300 0.222 0.000 1.238 113 M CA -1.837 53.343 55.300 -0.199 0.000 0.832 113 M CB 1.263 33.770 32.600 -0.154 0.000 1.672 113 M HN 0.341 nan 8.290 nan 0.000 0.480 114 P HA 0.206 nan 4.420 nan 0.000 0.277 114 P C -0.838 176.709 177.300 0.412 0.000 1.240 114 P CA 0.003 63.282 63.100 0.299 0.000 0.798 114 P CB 0.572 32.327 31.700 0.093 0.000 0.979 115 D N 0.675 121.282 120.400 0.344 0.000 2.483 115 D HA 0.100 4.740 4.640 -0.000 0.000 0.281 115 D C 0.603 177.170 176.300 0.446 0.000 1.174 115 D CA -0.336 53.877 54.000 0.355 0.000 0.938 115 D CB -0.273 40.641 40.800 0.191 0.000 1.002 115 D HN 0.282 nan 8.370 nan 0.000 0.501 116 H N 0.232 119.550 119.070 0.413 0.000 2.472 116 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 116 H C 2.204 177.796 175.328 0.440 0.000 1.120 116 H CA 1.973 58.342 56.048 0.536 0.000 1.250 116 H CB 0.151 30.148 29.762 0.392 0.000 1.366 116 H HN 0.359 nan 8.280 nan 0.000 0.524 117 S N 0.206 116.092 115.700 0.309 0.000 2.442 117 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 117 S C 1.414 175.941 174.600 -0.122 0.000 1.007 117 S CA 0.747 58.997 58.200 0.084 0.000 0.965 117 S CB -0.282 62.951 63.200 0.056 0.000 0.773 117 S HN 0.427 nan 8.310 nan 0.000 0.504 118 L N 0.065 121.126 121.223 -0.269 0.000 2.851 118 L HA 0.386 4.726 4.340 -0.000 0.000 0.237 118 L C 0.163 176.403 176.870 -1.049 0.000 1.257 118 L CA -0.097 54.370 54.840 -0.622 0.000 1.061 118 L CB -0.393 41.220 42.059 -0.742 0.000 1.372 118 L HN 0.257 nan 8.230 nan 0.000 0.493 119 Y N -0.830 119.340 120.300 -0.216 0.000 2.563 119 Y HA 0.488 5.038 4.550 -0.000 0.000 0.273 119 Y C 1.074 176.567 175.900 -0.678 0.000 1.034 119 Y CA -0.369 57.580 58.100 -0.252 0.000 1.217 119 Y CB 1.129 39.590 38.460 0.002 0.000 1.380 119 Y HN 0.055 nan 8.280 nan 0.000 0.568 120 G N 0.038 108.264 108.800 -0.958 0.000 2.430 120 G HA2 0.278 4.238 3.960 -0.000 0.000 0.300 120 G HA3 0.278 4.238 3.960 -0.000 0.000 0.300 120 G C -2.805 171.329 174.900 -1.276 0.000 1.330 120 G CA -0.957 43.195 45.100 -1.580 0.000 0.813 120 G HN -0.342 nan 8.290 nan 0.000 0.487 121 P HA 0.172 nan 4.420 nan 0.000 0.261 121 P C -0.731 176.276 177.300 -0.488 0.000 1.650 121 P CA 0.124 62.874 63.100 -0.583 0.000 0.846 121 P CB -0.267 31.232 31.700 -0.336 0.000 1.758 122 W N 1.153 122.303 121.300 -0.251 0.000 2.762 122 W HA 0.448 5.108 4.660 -0.000 0.000 0.355 122 W C -2.183 174.282 176.519 -0.089 0.000 1.124 122 W CA -2.794 54.383 57.345 -0.280 0.000 1.141 122 W CB -0.106 29.222 29.460 -0.220 0.000 1.432 122 W HN -0.087 nan 8.180 nan 0.000 0.586 123 P HA 0.362 nan 4.420 nan 0.000 0.284 123 P C -0.691 176.704 177.300 0.158 0.000 1.258 123 P CA -0.296 62.881 63.100 0.130 0.000 0.824 123 P CB 1.257 33.008 31.700 0.084 0.000 1.038 124 A N 2.670 125.574 122.820 0.140 0.000 2.451 124 A HA 0.269 4.589 4.320 -0.000 0.000 0.266 124 A C 0.344 177.997 177.584 0.116 0.000 1.119 124 A CA -0.388 51.757 52.037 0.181 0.000 0.786 124 A CB -0.461 18.632 19.000 0.155 0.000 1.061 124 A HN 0.374 nan 8.150 nan 0.000 0.503 125 V N 6.501 126.487 119.914 0.120 0.000 2.421 125 V HA 0.063 4.183 4.120 -0.000 0.000 0.271 125 V C -1.271 174.820 176.094 -0.005 0.000 1.031 125 V CA -0.640 61.622 62.300 -0.063 0.000 1.032 125 V CB 0.709 32.358 31.823 -0.290 0.000 1.009 125 V HN 0.830 nan 8.190 nan 0.000 0.477 126 P HA -0.225 nan 4.420 nan 0.000 0.222 126 P C 1.246 178.572 177.300 0.044 0.000 1.154 126 P CA 1.898 65.004 63.100 0.009 0.000 0.874 126 P CB 0.043 31.732 31.700 -0.019 0.000 0.787 127 M N -4.700 114.897 119.600 -0.005 0.000 2.356 127 M HA 0.122 4.602 4.480 -0.000 0.000 0.262 127 M C 0.623 177.121 176.300 0.331 0.000 1.097 127 M CA 0.116 55.473 55.300 0.095 0.000 0.991 127 M CB 0.225 32.847 32.600 0.038 0.000 1.450 127 M HN 0.009 nan 8.290 nan 0.000 0.495 128 W N 0.162 121.522 121.300 0.101 0.000 3.330 128 W HA 0.405 5.065 4.660 -0.000 0.000 0.243 128 W C 2.459 179.081 176.519 0.173 0.000 0.954 128 W CA 0.455 57.874 57.345 0.123 0.000 2.074 128 W CB -1.330 28.210 29.460 0.134 0.000 1.096 128 W HN 0.124 nan 8.180 nan 0.000 0.643 129 A N 1.518 124.614 122.820 0.460 0.000 1.915 129 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 129 A C -0.129 177.656 177.584 0.335 0.000 1.198 129 A CA 2.728 54.992 52.037 0.378 0.000 0.647 129 A CB -2.108 17.073 19.000 0.302 0.000 0.825 129 A HN 0.160 nan 8.150 nan 0.000 0.456 130 P HA -0.206 nan 4.420 nan 0.000 0.217 130 P C 1.152 178.584 177.300 0.221 0.000 1.151 130 P CA 1.888 65.111 63.100 0.204 0.000 0.849 130 P CB -0.112 31.684 31.700 0.160 0.000 0.787 131 K N -1.831 118.731 120.400 0.270 0.000 2.103 131 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 131 K C 1.954 178.746 176.600 0.319 0.000 1.048 131 K CA 1.239 57.724 56.287 0.329 0.000 0.930 131 K CB -0.779 31.874 32.500 0.256 0.000 0.716 131 K HN 0.104 nan 8.250 nan 0.000 0.444 132 F N 2.302 122.361 119.950 0.182 0.000 2.202 132 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 132 F C 1.912 177.766 175.800 0.090 0.000 1.082 132 F CA 1.583 59.669 58.000 0.143 0.000 1.313 132 F CB -0.505 38.605 39.000 0.183 0.000 1.024 132 F HN -0.059 nan 8.300 nan 0.000 0.495 133 T N -0.166 114.377 114.554 -0.019 0.000 2.746 133 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 133 T C 2.205 176.817 174.700 -0.148 0.000 1.039 133 T CA 1.635 63.675 62.100 -0.099 0.000 1.142 133 T CB -0.772 68.117 68.868 0.036 0.000 0.866 133 T HN 0.151 nan 8.240 nan 0.000 0.444 134 V N 1.523 121.376 119.914 -0.101 0.000 2.427 134 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 134 V C 2.571 178.517 176.094 -0.247 0.000 1.051 134 V CA 1.798 63.986 62.300 -0.186 0.000 1.048 134 V CB -0.630 31.021 31.823 -0.287 0.000 0.666 134 V HN 0.564 nan 8.190 nan 0.000 0.456 135 E N 0.786 120.830 120.200 -0.259 0.000 2.070 135 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 135 E C 1.985 178.307 176.600 -0.463 0.000 1.004 135 E CA 2.181 58.333 56.400 -0.413 0.000 0.805 135 E CB -0.256 29.096 29.700 -0.580 0.000 0.744 135 E HN 0.755 nan 8.360 nan 0.000 0.451 136 N N -1.159 117.249 118.700 -0.487 0.000 2.223 136 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 136 N C 1.686 177.098 175.510 -0.164 0.000 1.016 136 N CA 0.946 53.787 53.050 -0.349 0.000 0.863 136 N CB -0.169 38.089 38.487 -0.383 0.000 0.983 136 N HN 0.241 nan 8.380 nan 0.000 0.429 137 Y N 1.293 121.461 120.300 -0.221 0.000 2.200 137 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 137 Y C 2.102 177.920 175.900 -0.136 0.000 1.137 137 Y CA 0.976 58.981 58.100 -0.158 0.000 1.163 137 Y CB -0.226 38.140 38.460 -0.156 0.000 0.988 137 Y HN -0.179 nan 8.280 nan 0.000 0.518 138 V N 0.698 120.620 119.914 0.014 0.000 2.343 138 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 138 V C 2.297 178.376 176.094 -0.026 0.000 1.051 138 V CA 2.347 64.635 62.300 -0.021 0.000 1.036 138 V CB -0.573 31.348 31.823 0.164 0.000 0.654 138 V HN 0.346 nan 8.190 nan 0.000 0.451 139 R N -0.427 120.100 120.500 0.045 0.000 2.120 139 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 139 R C 2.409 178.659 176.300 -0.083 0.000 1.123 139 R CA 1.559 57.680 56.100 0.035 0.000 0.975 139 R CB -0.340 29.966 30.300 0.011 0.000 0.866 139 R HN 0.592 nan 8.270 nan 0.000 0.446 140 Q N 0.877 120.567 119.800 -0.183 0.000 2.084 140 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 140 Q C 1.797 177.627 176.000 -0.282 0.000 0.978 140 Q CA 1.213 56.866 55.803 -0.251 0.000 0.844 140 Q CB 0.079 28.595 28.738 -0.370 0.000 0.898 140 Q HN 0.377 nan 8.270 nan 0.000 0.426 141 L N -0.634 120.372 121.223 -0.362 0.000 2.551 141 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 141 L C 1.280 178.044 176.870 -0.176 0.000 1.153 141 L CA 0.561 55.223 54.840 -0.297 0.000 0.851 141 L CB -0.335 41.527 42.059 -0.328 0.000 0.959 141 L HN 0.546 nan 8.230 nan 0.000 0.451 142 G N 0.816 109.537 108.800 -0.132 0.000 2.153 142 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 142 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 142 G C 0.208 175.073 174.900 -0.059 0.000 0.994 142 G CA -0.188 44.868 45.100 -0.073 0.000 0.698 142 G HN 0.266 nan 8.290 nan 0.000 0.521 143 L N 1.948 123.117 121.223 -0.090 0.000 2.462 143 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 143 L C -1.158 175.718 176.870 0.010 0.000 1.166 143 L CA -1.612 53.178 54.840 -0.085 0.000 0.880 143 L CB 0.427 42.340 42.059 -0.244 0.000 1.142 143 L HN 0.007 nan 8.230 nan 0.000 0.473 144 P HA -0.004 nan 4.420 nan 0.000 0.258 144 P C -0.722 176.670 177.300 0.154 0.000 1.214 144 P CA 0.140 63.281 63.100 0.068 0.000 0.872 144 P CB 0.324 32.054 31.700 0.050 0.000 0.890 145 S N 2.265 118.047 115.700 0.137 0.000 2.704 145 S HA 0.826 5.296 4.470 -0.000 0.000 0.296 145 S C -0.547 174.093 174.600 0.068 0.000 1.138 145 S CA -0.646 57.630 58.200 0.127 0.000 0.875 145 S CB 1.860 65.021 63.200 -0.064 0.000 1.151 145 S HN 0.279 nan 8.310 nan 0.000 0.500 146 T N 1.176 115.649 114.554 -0.135 0.000 2.956 146 T HA 0.593 4.943 4.350 -0.000 0.000 0.312 146 T C -1.857 172.601 174.700 -0.404 0.000 1.151 146 T CA -0.389 61.681 62.100 -0.050 0.000 1.024 146 T CB 0.706 69.689 68.868 0.191 0.000 1.140 146 T HN 0.496 nan 8.240 nan 0.000 0.473 147 F N 2.283 122.411 119.950 0.297 0.000 2.403 147 F HA 0.531 5.058 4.527 -0.000 0.000 0.355 147 F C 0.393 176.359 175.800 0.278 0.000 1.119 147 F CA -1.115 57.059 58.000 0.291 0.000 1.007 147 F CB 1.322 40.556 39.000 0.391 0.000 1.194 147 F HN 0.339 nan 8.300 nan 0.000 0.443 148 V N 0.832 120.890 119.914 0.241 0.000 2.509 148 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 148 V C -1.137 175.016 176.094 0.099 0.000 1.047 148 V CA -0.863 61.535 62.300 0.164 0.000 0.952 148 V CB 0.995 32.838 31.823 0.032 0.000 0.988 148 V HN 0.653 nan 8.190 nan 0.000 0.469 149 Y N 3.099 123.306 120.300 -0.155 0.000 2.356 149 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 149 Y C 0.762 176.604 175.900 -0.097 0.000 0.958 149 Y CA -0.538 57.426 58.100 -0.227 0.000 1.196 149 Y CB 1.689 39.709 38.460 -0.733 0.000 1.137 149 Y HN 1.004 nan 8.280 nan 0.000 0.485 150 A N 3.041 125.943 122.820 0.137 0.000 2.409 150 A HA 0.548 4.868 4.320 -0.000 0.000 0.262 150 A C 0.784 178.501 177.584 0.221 0.000 1.113 150 A CA 0.170 52.313 52.037 0.176 0.000 0.790 150 A CB -0.059 19.055 19.000 0.191 0.000 1.046 150 A HN 0.876 nan 8.150 nan 0.000 0.496 151 G N 0.855 109.704 108.800 0.081 0.000 2.588 151 G HA2 0.462 4.422 3.960 -0.000 0.000 0.278 151 G HA3 0.462 4.422 3.960 -0.000 0.000 0.278 151 G C 0.088 174.752 174.900 -0.393 0.000 1.307 151 G CA -0.897 44.025 45.100 -0.297 0.000 1.016 151 G HN 0.776 nan 8.290 nan 0.000 0.503 152 I N 0.649 120.732 120.570 -0.812 0.000 2.517 152 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 152 I C -0.308 175.648 176.117 -0.269 0.000 1.106 152 I CA -0.586 60.290 61.300 -0.707 0.000 1.402 152 I CB 0.196 37.459 38.000 -1.228 0.000 1.399 152 I HN 0.203 nan 8.210 nan 0.000 0.535 153 Y N 6.069 126.184 120.300 -0.309 0.000 2.721 153 Y HA -0.059 4.491 4.550 -0.000 0.000 0.329 153 Y C 1.564 177.324 175.900 -0.234 0.000 1.211 153 Y CA -0.152 57.824 58.100 -0.207 0.000 1.512 153 Y CB -0.333 38.015 38.460 -0.187 0.000 1.249 153 Y HN 0.544 nan 8.280 nan 0.000 0.549 154 N N 2.230 120.908 118.700 -0.037 0.000 2.223 154 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 154 N C 1.177 176.340 175.510 -0.578 0.000 1.016 154 N CA 1.211 54.085 53.050 -0.293 0.000 0.863 154 N CB -0.174 37.980 38.487 -0.555 0.000 0.983 154 N HN 0.649 nan 8.380 nan 0.000 0.429 155 N N 0.592 119.039 118.700 -0.421 0.000 2.362 155 N HA 0.012 4.752 4.740 -0.000 0.000 0.211 155 N C 0.208 175.773 175.510 0.092 0.000 1.170 155 N CA 0.017 53.010 53.050 -0.095 0.000 0.828 155 N CB -0.218 38.345 38.487 0.127 0.000 1.034 155 N HN 0.003 nan 8.380 nan 0.000 0.475 156 N N 0.192 118.828 118.700 -0.106 0.000 2.409 156 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 156 N C -0.383 175.140 175.510 0.022 0.000 1.032 156 N CA 0.227 53.190 53.050 -0.145 0.000 0.898 156 N CB -0.178 37.872 38.487 -0.728 0.000 0.971 156 N HN 0.170 nan 8.380 nan 0.000 0.441 157 F N 0.810 120.813 119.950 0.087 0.000 2.529 157 F HA 0.182 4.709 4.527 -0.000 0.000 0.365 157 F C 1.239 177.293 175.800 0.423 0.000 1.102 157 F CA 0.309 58.409 58.000 0.166 0.000 1.271 157 F CB 0.656 39.674 39.000 0.030 0.000 1.120 157 F HN -0.286 nan 8.300 nan 0.000 0.579 158 T N 1.025 115.962 114.554 0.638 0.000 2.830 158 T HA 0.201 4.551 4.350 -0.000 0.000 0.322 158 T C 0.262 175.221 174.700 0.431 0.000 1.501 158 T CA -0.533 61.893 62.100 0.542 0.000 1.036 158 T CB 1.576 70.662 68.868 0.364 0.000 1.379 158 T HN 0.437 nan 8.240 nan 0.000 0.493 159 S N 1.736 117.658 115.700 0.371 0.000 2.558 159 S HA 0.380 4.850 4.470 -0.000 0.000 0.217 159 S C 0.804 175.493 174.600 0.149 0.000 0.975 159 S CA -0.181 58.209 58.200 0.316 0.000 0.912 159 S CB -0.473 62.964 63.200 0.394 0.000 0.776 159 S HN 0.504 nan 8.310 nan 0.000 0.526 160 L N 2.846 124.084 121.223 0.026 0.000 2.467 160 L HA 0.206 4.546 4.340 -0.000 0.000 0.270 160 L C -1.537 175.211 176.870 -0.203 0.000 1.205 160 L CA -1.553 53.161 54.840 -0.209 0.000 0.828 160 L CB 0.119 41.830 42.059 -0.580 0.000 1.101 160 L HN 0.009 nan 8.230 nan 0.000 0.479 161 P HA -0.113 nan 4.420 nan 0.000 0.301 161 P C -0.714 176.705 177.300 0.198 0.000 1.560 161 P CA 0.668 63.785 63.100 0.028 0.000 0.784 161 P CB -0.593 31.138 31.700 0.052 0.000 1.715 162 Y N 1.956 122.363 120.300 0.177 0.000 2.299 162 Y HA 0.248 4.798 4.550 -0.000 0.000 0.326 162 Y C -1.129 174.886 175.900 0.191 0.000 1.164 162 Y CA -3.271 54.945 58.100 0.193 0.000 1.234 162 Y CB 0.554 39.146 38.460 0.220 0.000 1.219 162 Y HN 0.031 nan 8.280 nan 0.000 0.497 163 P HA -0.079 nan 4.420 nan 0.000 0.270 163 P C 0.438 177.830 177.300 0.154 0.000 1.223 163 P CA 0.011 63.209 63.100 0.165 0.000 0.785 163 P CB 1.508 33.204 31.700 -0.008 0.000 0.923 164 L N 0.541 121.782 121.223 0.030 0.000 4.252 164 L HA -0.268 4.072 4.340 -0.000 0.000 0.370 164 L C 0.119 176.856 176.870 -0.221 0.000 0.743 164 L CA 2.042 56.784 54.840 -0.163 0.000 2.767 164 L CB -1.934 39.923 42.059 -0.336 0.000 0.809 164 L HN 0.396 nan 8.230 nan 0.000 0.696 165 F N 1.059 121.146 119.950 0.228 0.000 2.530 165 F HA 0.489 5.016 4.527 -0.000 0.000 0.318 165 F C 0.718 176.557 175.800 0.064 0.000 1.356 165 F CA -0.114 57.836 58.000 -0.083 0.000 1.135 165 F CB 0.339 39.116 39.000 -0.372 0.000 1.315 165 F HN 0.180 nan 8.300 nan 0.000 0.549 166 Q N 2.041 122.029 119.800 0.313 0.000 2.372 166 Q HA 0.397 4.737 4.340 -0.000 0.000 0.259 166 Q C -0.470 175.693 176.000 0.272 0.000 0.993 166 Q CA -0.972 55.023 55.803 0.319 0.000 0.854 166 Q CB 1.182 30.096 28.738 0.292 0.000 1.231 166 Q HN 0.316 nan 8.270 nan 0.000 0.462 167 M N 4.363 124.069 119.600 0.176 0.000 2.974 167 M HA 0.165 4.645 4.480 -0.000 0.000 0.301 167 M C -0.631 175.820 176.300 0.250 0.000 1.409 167 M CA 0.083 55.350 55.300 -0.053 0.000 1.515 167 M CB 0.018 32.230 32.600 -0.647 0.000 1.163 167 M HN 0.553 nan 8.290 nan 0.000 0.520 168 E N 2.381 122.721 120.200 0.232 0.000 2.344 168 E HA 0.077 4.427 4.350 -0.000 0.000 0.270 168 E C -1.097 175.557 176.600 0.090 0.000 1.021 168 E CA -0.399 56.110 56.400 0.183 0.000 0.887 168 E CB 0.695 30.474 29.700 0.132 0.000 0.997 168 E HN 0.582 nan 8.360 nan 0.000 0.429 169 L N 6.644 127.801 121.223 -0.110 0.000 2.302 169 L HA 0.198 4.538 4.340 -0.000 0.000 0.285 169 L C -0.658 175.993 176.870 -0.366 0.000 1.090 169 L CA -0.239 54.217 54.840 -0.639 0.000 0.866 169 L CB 0.420 42.059 42.059 -0.700 0.000 1.244 169 L HN 0.603 nan 8.230 nan 0.000 0.435 170 M N 6.512 125.917 119.600 -0.325 0.000 2.245 170 M HA 0.173 4.653 4.480 -0.000 0.000 0.344 170 M C -0.994 175.201 176.300 -0.175 0.000 1.170 170 M CA -2.235 52.962 55.300 -0.173 0.000 1.135 170 M CB -0.088 32.441 32.600 -0.118 0.000 1.574 170 M HN 0.301 nan 8.290 nan 0.000 0.452 171 P HA -0.209 nan 4.420 nan 0.000 0.220 171 P C 0.235 177.487 177.300 -0.080 0.000 1.155 171 P CA 1.554 64.609 63.100 -0.076 0.000 0.880 171 P CB -0.129 31.544 31.700 -0.044 0.000 0.790 172 D N -1.454 118.899 120.400 -0.080 0.000 2.856 172 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 172 D C 1.215 177.462 176.300 -0.089 0.000 1.226 172 D CA 0.329 54.289 54.000 -0.066 0.000 0.855 172 D CB -1.217 39.555 40.800 -0.046 0.000 1.065 172 D HN 0.259 nan 8.370 nan 0.000 0.462 173 G N 1.033 109.753 108.800 -0.132 0.000 2.205 173 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.269 173 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.269 173 G C 0.569 175.330 174.900 -0.232 0.000 0.977 173 G CA 1.099 46.100 45.100 -0.165 0.000 0.652 173 G HN 0.813 nan 8.290 nan 0.000 0.539 174 T N -1.791 112.629 114.554 -0.222 0.000 2.907 174 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 174 T C -0.163 174.351 174.700 -0.310 0.000 1.004 174 T CA -0.864 61.132 62.100 -0.172 0.000 1.063 174 T CB 1.680 70.508 68.868 -0.067 0.000 0.992 174 T HN 0.230 nan 8.240 nan 0.000 0.483 175 F N 1.120 121.000 119.950 -0.117 0.000 2.404 175 F HA 0.583 5.110 4.527 -0.000 0.000 0.339 175 F C 0.775 176.498 175.800 -0.129 0.000 1.105 175 F CA -0.633 57.275 58.000 -0.153 0.000 1.087 175 F CB 1.663 40.535 39.000 -0.214 0.000 1.143 175 F HN 0.734 nan 8.300 nan 0.000 0.491 176 E N 2.870 123.099 120.200 0.047 0.000 2.278 176 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 176 E C -2.119 174.388 176.600 -0.154 0.000 0.890 176 E CA -0.762 55.581 56.400 -0.094 0.000 0.770 176 E CB 1.375 30.990 29.700 -0.141 0.000 1.212 176 E HN 0.578 nan 8.360 nan 0.000 0.415 177 W N 6.424 127.490 121.300 -0.390 0.000 2.538 177 W HA 0.395 5.055 4.660 -0.000 0.000 0.322 177 W C -1.494 174.738 176.519 -0.478 0.000 1.028 177 W CA -0.605 56.566 57.345 -0.290 0.000 1.228 177 W CB 0.730 30.186 29.460 -0.006 0.000 1.356 177 W HN 0.494 nan 8.180 nan 0.000 0.452 178 H N 4.816 123.782 119.070 -0.174 0.000 2.459 178 H HA 0.816 5.372 4.556 -0.000 0.000 0.332 178 H C -0.425 174.597 175.328 -0.510 0.000 1.094 178 H CA -0.318 55.434 56.048 -0.493 0.000 1.224 178 H CB 1.419 31.041 29.762 -0.233 0.000 1.449 178 H HN 0.588 nan 8.280 nan 0.000 0.484 179 A N 3.649 126.126 122.820 -0.571 0.000 2.612 179 A HA 0.415 4.735 4.320 -0.000 0.000 0.293 179 A C -2.434 175.014 177.584 -0.227 0.000 1.075 179 A CA -1.386 50.469 52.037 -0.303 0.000 0.680 179 A CB 1.390 20.312 19.000 -0.130 0.000 1.279 179 A HN 0.340 nan 8.150 nan 0.000 0.411 180 P HA 0.080 nan 4.420 nan 0.000 0.233 180 P C -0.079 177.142 177.300 -0.132 0.000 1.167 180 P CA 0.538 63.491 63.100 -0.244 0.000 0.770 180 P CB -0.112 31.398 31.700 -0.318 0.000 0.837 181 F N 1.063 121.072 119.950 0.098 0.000 2.572 181 F HA 0.004 4.531 4.527 -0.000 0.000 0.370 181 F C 1.463 177.327 175.800 0.106 0.000 1.103 181 F CA -0.481 57.587 58.000 0.113 0.000 1.286 181 F CB -0.453 38.591 39.000 0.074 0.000 1.105 181 F HN -0.085 nan 8.300 nan 0.000 0.583 182 D N 4.835 125.401 120.400 0.276 0.000 2.472 182 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 182 D C -1.775 174.578 176.300 0.087 0.000 1.141 182 D CA -1.027 53.072 54.000 0.165 0.000 0.875 182 D CB 1.522 42.397 40.800 0.125 0.000 1.192 182 D HN 0.203 nan 8.370 nan 0.000 0.450 183 P HA -0.048 nan 4.420 nan 0.000 0.217 183 P C 0.300 177.547 177.300 -0.088 0.000 1.151 183 P CA 0.959 64.001 63.100 -0.097 0.000 0.828 183 P CB 0.301 32.063 31.700 0.103 0.000 0.788 184 D N -1.252 119.146 120.400 -0.003 0.000 2.349 184 D HA 0.106 4.746 4.640 -0.000 0.000 0.214 184 D C 0.684 176.999 176.300 0.025 0.000 1.063 184 D CA 0.246 54.252 54.000 0.011 0.000 0.847 184 D CB 0.447 41.264 40.800 0.027 0.000 0.933 184 D HN 0.249 nan 8.370 nan 0.000 0.513 185 I N 2.535 123.126 120.570 0.034 0.000 2.325 185 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 185 I C -2.330 173.814 176.117 0.044 0.000 1.019 185 I CA -1.964 59.367 61.300 0.051 0.000 1.302 185 I CB 1.340 39.388 38.000 0.080 0.000 1.401 185 I HN -0.452 nan 8.210 nan 0.000 0.485 186 P HA 0.235 nan 4.420 nan 0.000 0.271 186 P C -0.869 176.428 177.300 -0.004 0.000 1.216 186 P CA 0.021 63.154 63.100 0.057 0.000 0.771 186 P CB 0.644 32.377 31.700 0.055 0.000 0.864 187 L N 5.496 126.696 121.223 -0.038 0.000 2.330 187 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 187 L C -2.179 174.347 176.870 -0.573 0.000 1.013 187 L CA -2.510 52.095 54.840 -0.393 0.000 0.816 187 L CB 2.211 43.846 42.059 -0.708 0.000 1.287 187 L HN 0.211 nan 8.230 nan 0.000 0.435 188 P HA 0.097 nan 4.420 nan 0.000 0.282 188 P C -1.589 175.153 177.300 -0.929 0.000 1.274 188 P CA -0.266 62.417 63.100 -0.694 0.000 0.770 188 P CB 0.335 31.592 31.700 -0.738 0.000 0.867 189 W N 4.308 125.427 121.300 -0.302 0.000 2.647 189 W HA 0.648 5.308 4.660 -0.000 0.000 0.353 189 W C -0.258 176.192 176.519 -0.114 0.000 1.080 189 W CA -0.639 56.570 57.345 -0.226 0.000 1.208 189 W CB 1.508 30.889 29.460 -0.132 0.000 1.396 189 W HN 0.189 nan 8.180 nan 0.000 0.573 190 L N 1.762 123.107 121.223 0.202 0.000 2.513 190 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 190 L C -1.396 175.589 176.870 0.191 0.000 0.945 190 L CA -0.436 54.545 54.840 0.236 0.000 0.848 190 L CB 2.104 44.276 42.059 0.189 0.000 1.334 190 L HN 0.369 nan 8.230 nan 0.000 0.407 191 D N 3.619 124.130 120.400 0.186 0.000 2.499 191 D HA 0.399 5.039 4.640 -0.000 0.000 0.225 191 D C 0.966 177.282 176.300 0.027 0.000 1.124 191 D CA 0.629 54.669 54.000 0.067 0.000 0.938 191 D CB 1.852 42.697 40.800 0.076 0.000 1.014 191 D HN 0.840 nan 8.370 nan 0.000 0.517 192 A N 4.139 126.856 122.820 -0.172 0.000 1.870 192 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 192 A C 1.887 179.391 177.584 -0.134 0.000 1.224 192 A CA 1.576 53.431 52.037 -0.304 0.000 0.650 192 A CB -0.383 18.098 19.000 -0.865 0.000 0.836 192 A HN 0.646 nan 8.150 nan 0.000 0.454 193 E N -2.017 118.127 120.200 -0.094 0.000 2.058 193 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 193 E C 2.173 178.791 176.600 0.031 0.000 0.997 193 E CA 1.232 57.617 56.400 -0.025 0.000 0.801 193 E CB -0.316 29.393 29.700 0.016 0.000 0.746 193 E HN 0.779 nan 8.360 nan 0.000 0.450 194 H N 0.817 119.889 119.070 0.002 0.000 2.333 194 H HA -0.063 4.493 4.556 -0.000 0.000 0.302 194 H C 1.091 176.460 175.328 0.068 0.000 1.075 194 H CA 1.403 57.478 56.048 0.046 0.000 1.348 194 H CB 0.405 30.214 29.762 0.079 0.000 1.393 194 H HN 0.151 nan 8.280 nan 0.000 0.509 195 D N -0.401 120.160 120.400 0.269 0.000 2.417 195 D HA 0.023 4.663 4.640 -0.000 0.000 0.207 195 D C 2.185 178.524 176.300 0.065 0.000 1.075 195 D CA 0.051 54.178 54.000 0.211 0.000 0.851 195 D CB 0.572 41.392 40.800 0.034 0.000 0.976 195 D HN 0.165 nan 8.370 nan 0.000 0.505 196 V N 1.531 121.452 119.914 0.012 0.000 2.358 196 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 196 V C 2.567 178.524 176.094 -0.228 0.000 1.047 196 V CA 2.202 64.454 62.300 -0.079 0.000 1.035 196 V CB -0.709 31.047 31.823 -0.113 0.000 0.658 196 V HN 0.234 nan 8.190 nan 0.000 0.452 197 G N 0.401 109.059 108.800 -0.237 0.000 2.453 197 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 197 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 197 G C -0.219 174.465 174.900 -0.360 0.000 1.201 197 G CA 1.115 46.044 45.100 -0.284 0.000 0.784 197 G HN 0.487 nan 8.290 nan 0.000 0.545 198 P HA -0.111 nan 4.420 nan 0.000 0.214 198 P C 2.294 179.252 177.300 -0.570 0.000 1.163 198 P CA 2.301 64.904 63.100 -0.829 0.000 0.889 198 P CB -0.194 30.406 31.700 -1.834 0.000 0.790 199 A N -0.697 121.891 122.820 -0.386 0.000 1.865 199 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 199 A C 2.287 179.721 177.584 -0.250 0.000 1.191 199 A CA 1.662 53.622 52.037 -0.128 0.000 0.623 199 A CB -1.751 17.318 19.000 0.115 0.000 0.826 199 A HN 0.095 nan 8.150 nan 0.000 0.444 200 L N -0.761 120.256 121.223 -0.343 0.000 2.042 200 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 200 L C 2.650 179.285 176.870 -0.391 0.000 1.076 200 L CA 1.199 55.740 54.840 -0.497 0.000 0.749 200 L CB -0.453 41.239 42.059 -0.611 0.000 0.893 200 L HN 0.448 nan 8.230 nan 0.000 0.432 201 L N -0.528 120.563 121.223 -0.220 0.000 2.012 201 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 201 L C 2.719 179.573 176.870 -0.027 0.000 1.073 201 L CA 1.511 56.310 54.840 -0.069 0.000 0.748 201 L CB -0.196 41.780 42.059 -0.139 0.000 0.891 201 L HN 0.356 nan 8.230 nan 0.000 0.431 202 Q N 0.236 119.983 119.800 -0.089 0.000 2.124 202 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 202 Q C 1.918 177.919 176.000 0.002 0.000 0.977 202 Q CA 1.712 57.512 55.803 -0.004 0.000 0.850 202 Q CB -0.256 28.493 28.738 0.018 0.000 0.901 202 Q HN 0.543 nan 8.270 nan 0.000 0.429 203 I N -0.638 119.814 120.570 -0.196 0.000 2.202 203 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 203 I C 1.698 177.785 176.117 -0.050 0.000 1.091 203 I CA 1.051 62.170 61.300 -0.302 0.000 1.368 203 I CB -0.231 37.373 38.000 -0.660 0.000 1.058 203 I HN 0.199 nan 8.210 nan 0.000 0.410 204 F N 0.783 120.693 119.950 -0.067 0.000 2.134 204 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 204 F C 2.601 178.488 175.800 0.144 0.000 1.097 204 F CA 1.232 59.239 58.000 0.011 0.000 1.264 204 F CB -0.223 38.721 39.000 -0.093 0.000 1.001 204 F HN -0.089 nan 8.300 nan 0.000 0.479 205 K N 0.278 120.856 120.400 0.296 0.000 2.148 205 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 205 K C 1.389 178.131 176.600 0.237 0.000 1.050 205 K CA 1.607 58.036 56.287 0.237 0.000 0.942 205 K CB -0.086 32.519 32.500 0.174 0.000 0.724 205 K HN 0.088 nan 8.250 nan 0.000 0.446 206 D N -0.247 120.328 120.400 0.291 0.000 2.219 206 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 206 D C 0.698 177.161 176.300 0.270 0.000 0.970 206 D CA 1.229 55.416 54.000 0.310 0.000 0.851 206 D CB 0.052 41.191 40.800 0.564 0.000 0.943 206 D HN 0.432 nan 8.370 nan 0.000 0.488 207 G N 0.102 109.122 108.800 0.367 0.000 2.730 207 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 207 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 207 G C -1.947 173.047 174.900 0.157 0.000 1.343 207 G CA -0.281 44.991 45.100 0.286 0.000 0.826 207 G HN -0.054 nan 8.290 nan 0.000 0.582 208 P HA -0.126 nan 4.420 nan 0.000 0.221 208 P C 1.720 178.938 177.300 -0.136 0.000 1.150 208 P CA 1.779 64.613 63.100 -0.443 0.000 0.800 208 P CB -0.036 31.401 31.700 -0.439 0.000 0.787 209 Q N 0.524 120.278 119.800 -0.077 0.000 2.368 209 Q HA -0.157 4.183 4.340 -0.000 0.000 0.210 209 Q C 1.874 177.801 176.000 -0.121 0.000 0.982 209 Q CA 1.309 57.073 55.803 -0.065 0.000 0.884 209 Q CB -0.584 28.131 28.738 -0.038 0.000 0.933 209 Q HN 0.373 nan 8.270 nan 0.000 0.460 210 K N -0.606 119.677 120.400 -0.195 0.000 2.387 210 K HA 0.042 4.362 4.320 -0.000 0.000 0.197 210 K C 0.456 176.606 176.600 -0.750 0.000 1.127 210 K CA 0.073 56.065 56.287 -0.492 0.000 0.950 210 K CB 0.449 32.561 32.500 -0.647 0.000 1.017 210 K HN 0.197 nan 8.250 nan 0.000 0.519 211 W N 1.477 122.697 121.300 -0.133 0.000 3.005 211 W HA 0.323 4.983 4.660 -0.000 0.000 0.374 211 W C -0.239 176.326 176.519 0.077 0.000 1.076 211 W CA -0.849 56.395 57.345 -0.168 0.000 1.794 211 W CB 0.135 29.582 29.460 -0.022 0.000 1.113 211 W HN -0.014 nan 8.180 nan 0.000 0.584 212 N N 0.631 119.455 118.700 0.207 0.000 2.454 212 N HA 0.273 5.013 4.740 -0.000 0.000 0.260 212 N C 1.325 177.033 175.510 0.331 0.000 1.218 212 N CA 1.788 54.955 53.050 0.195 0.000 0.904 212 N CB 0.517 39.047 38.487 0.073 0.000 1.065 212 N HN 0.253 nan 8.380 nan 0.000 0.462 213 G N 1.505 110.497 108.800 0.320 0.000 2.168 213 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 213 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 213 G C -0.189 174.930 174.900 0.365 0.000 0.977 213 G CA 0.009 45.309 45.100 0.333 0.000 0.659 213 G HN 0.730 nan 8.290 nan 0.000 0.533 214 H N 0.016 119.287 119.070 0.335 0.000 2.482 214 H HA 0.496 5.052 4.556 -0.000 0.000 0.344 214 H C 0.519 176.091 175.328 0.406 0.000 1.151 214 H CA -0.304 55.955 56.048 0.352 0.000 1.300 214 H CB 0.880 30.926 29.762 0.473 0.000 1.494 214 H HN 0.179 nan 8.280 nan 0.000 0.542 215 R N 2.183 122.943 120.500 0.433 0.000 2.445 215 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 215 R C -0.587 175.956 176.300 0.406 0.000 0.961 215 R CA -0.553 55.812 56.100 0.442 0.000 0.862 215 R CB 1.384 31.809 30.300 0.208 0.000 1.144 215 R HN 0.455 nan 8.270 nan 0.000 0.447 216 I N 1.677 122.457 120.570 0.349 0.000 2.498 216 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 216 I C -0.257 175.810 176.117 -0.083 0.000 1.032 216 I CA -0.936 60.441 61.300 0.128 0.000 1.073 216 I CB 2.211 40.152 38.000 -0.099 0.000 1.251 216 I HN 0.619 nan 8.210 nan 0.000 0.426 217 A N 7.464 130.059 122.820 -0.376 0.000 2.343 217 A HA 0.479 4.799 4.320 -0.000 0.000 0.305 217 A C -0.035 177.283 177.584 -0.443 0.000 1.308 217 A CA -0.311 51.260 52.037 -0.775 0.000 0.949 217 A CB -0.104 18.190 19.000 -1.177 0.000 1.148 217 A HN 0.759 nan 8.150 nan 0.000 0.545 218 L N 3.365 124.409 121.223 -0.299 0.000 2.376 218 L HA 0.177 4.517 4.340 -0.000 0.000 0.250 218 L C 0.624 177.299 176.870 -0.326 0.000 1.335 218 L CA 0.197 54.858 54.840 -0.299 0.000 1.214 218 L CB -0.376 41.627 42.059 -0.093 0.000 1.395 218 L HN 0.716 nan 8.230 nan 0.000 0.424 219 T N -0.520 113.699 114.554 -0.558 0.000 2.971 219 T HA 0.405 4.755 4.350 -0.000 0.000 0.304 219 T C 0.186 174.437 174.700 -0.748 0.000 1.038 219 T CA -0.342 61.496 62.100 -0.437 0.000 1.007 219 T CB 0.805 69.541 68.868 -0.218 0.000 1.055 219 T HN 0.191 nan 8.240 nan 0.000 0.451 220 F N 2.576 122.364 119.950 -0.270 0.000 2.695 220 F HA 0.381 4.908 4.527 -0.000 0.000 0.303 220 F C 1.105 176.413 175.800 -0.820 0.000 1.091 220 F CA -0.470 57.140 58.000 -0.649 0.000 1.300 220 F CB 0.580 39.148 39.000 -0.721 0.000 1.071 220 F HN 0.712 nan 8.300 nan 0.000 0.578 221 E N -0.805 119.246 120.200 -0.249 0.000 2.401 221 E HA 0.353 4.703 4.350 -0.000 0.000 0.283 221 E C -1.226 175.414 176.600 0.065 0.000 1.053 221 E CA -0.979 55.351 56.400 -0.117 0.000 0.842 221 E CB 1.370 31.077 29.700 0.012 0.000 1.222 221 E HN -0.051 nan 8.360 nan 0.000 0.429 222 T N 1.230 115.830 114.554 0.077 0.000 2.786 222 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 222 T C -0.379 174.436 174.700 0.193 0.000 0.992 222 T CA -0.683 61.507 62.100 0.149 0.000 0.954 222 T CB 0.466 69.353 68.868 0.033 0.000 0.934 222 T HN 0.431 nan 8.240 nan 0.000 0.440 223 L N 2.556 123.995 121.223 0.361 0.000 2.388 223 L HA 0.701 5.041 4.340 -0.000 0.000 0.264 223 L C 0.474 177.518 176.870 0.290 0.000 0.998 223 L CA -1.186 53.778 54.840 0.208 0.000 0.817 223 L CB 2.518 44.553 42.059 -0.040 0.000 1.338 223 L HN 0.888 nan 8.230 nan 0.000 0.414 224 S N 0.459 116.237 115.700 0.132 0.000 2.610 224 S HA 0.425 4.895 4.470 -0.000 0.000 0.273 224 S C -2.069 172.558 174.600 0.044 0.000 1.274 224 S CA -1.157 57.089 58.200 0.077 0.000 1.023 224 S CB 1.523 64.733 63.200 0.017 0.000 0.962 224 S HN 0.403 nan 8.310 nan 0.000 0.523 225 P HA -0.183 nan 4.420 nan 0.000 0.217 225 P C 1.569 178.753 177.300 -0.193 0.000 1.158 225 P CA 1.115 64.041 63.100 -0.290 0.000 0.887 225 P CB -0.163 30.658 31.700 -1.465 0.000 0.792 226 V N -0.538 119.254 119.914 -0.203 0.000 2.282 226 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 226 V C 2.446 178.551 176.094 0.020 0.000 1.057 226 V CA 2.067 64.349 62.300 -0.031 0.000 1.032 226 V CB -1.390 30.427 31.823 -0.010 0.000 0.645 226 V HN 0.218 nan 8.190 nan 0.000 0.447 227 Q N -0.677 119.127 119.800 0.008 0.000 2.119 227 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 227 Q C 2.324 178.317 176.000 -0.011 0.000 0.972 227 Q CA 1.564 57.370 55.803 0.004 0.000 0.847 227 Q CB -0.349 28.391 28.738 0.003 0.000 0.903 227 Q HN 0.545 nan 8.270 nan 0.000 0.433 228 V N 0.326 120.234 119.914 -0.010 0.000 2.287 228 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 228 V C 2.282 178.421 176.094 0.076 0.000 1.053 228 V CA 1.685 63.953 62.300 -0.053 0.000 1.027 228 V CB -0.541 31.280 31.823 -0.003 0.000 0.646 228 V HN 0.540 nan 8.190 nan 0.000 0.447 229 C N -0.060 119.307 119.300 0.111 0.000 2.446 229 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 229 C C 3.086 178.125 174.990 0.082 0.000 1.275 229 C CA 0.523 59.599 59.018 0.097 0.000 1.727 229 C CB -1.340 26.487 27.740 0.145 0.000 2.010 229 C HN 0.638 nan 8.230 nan 0.000 0.486 230 A N 0.880 123.731 122.820 0.051 0.000 1.883 230 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 230 A C 2.391 179.974 177.584 -0.002 0.000 1.186 230 A CA 2.295 54.347 52.037 0.025 0.000 0.624 230 A CB -1.038 17.970 19.000 0.013 0.000 0.822 230 A HN 0.584 nan 8.150 nan 0.000 0.444 231 A N -1.427 121.377 122.820 -0.026 0.000 1.908 231 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 231 A C 1.993 179.472 177.584 -0.176 0.000 1.181 231 A CA 1.658 53.632 52.037 -0.106 0.000 0.627 231 A CB -0.758 18.153 19.000 -0.149 0.000 0.818 231 A HN 0.481 nan 8.150 nan 0.000 0.445 232 F N -0.110 119.700 119.950 -0.233 0.000 2.186 232 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 232 F C 2.934 178.614 175.800 -0.200 0.000 1.090 232 F CA 1.456 59.272 58.000 -0.308 0.000 1.307 232 F CB -0.310 38.404 39.000 -0.476 0.000 1.019 232 F HN 0.259 nan 8.300 nan 0.000 0.489 233 S N 0.082 115.806 115.700 0.039 0.000 2.353 233 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 233 S C 2.320 176.919 174.600 -0.002 0.000 1.035 233 S CA 1.450 59.668 58.200 0.030 0.000 1.025 233 S CB -0.145 63.074 63.200 0.033 0.000 0.902 233 S HN 0.284 nan 8.310 nan 0.000 0.440 234 R N 0.740 121.220 120.500 -0.032 0.000 2.070 234 R HA -0.034 4.306 4.340 -0.000 0.000 0.233 234 R C 2.661 178.925 176.300 -0.060 0.000 1.137 234 R CA 1.379 57.454 56.100 -0.042 0.000 0.945 234 R CB -0.823 29.444 30.300 -0.056 0.000 0.845 234 R HN 0.496 nan 8.270 nan 0.000 0.430 235 A N 1.026 123.775 122.820 -0.117 0.000 2.024 235 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 235 A C 2.034 179.573 177.584 -0.074 0.000 1.164 235 A CA 1.285 53.238 52.037 -0.141 0.000 0.643 235 A CB -0.291 18.543 19.000 -0.276 0.000 0.806 235 A HN 0.210 nan 8.150 nan 0.000 0.451 236 L N -2.015 119.187 121.223 -0.035 0.000 2.609 236 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 236 L C 0.749 177.683 176.870 0.107 0.000 1.087 236 L CA 0.416 55.297 54.840 0.068 0.000 0.874 236 L CB -0.141 41.968 42.059 0.083 0.000 1.114 236 L HN 0.639 nan 8.230 nan 0.000 0.488 237 N N 1.950 120.690 118.700 0.067 0.000 2.771 237 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 237 N C -0.748 174.821 175.510 0.099 0.000 1.069 237 N CA 0.388 53.481 53.050 0.071 0.000 0.688 237 N CB -0.171 38.358 38.487 0.070 0.000 0.928 237 N HN 0.434 nan 8.380 nan 0.000 0.551 238 R N 0.204 120.766 120.500 0.102 0.000 2.716 238 R HA 0.296 4.636 4.340 -0.000 0.000 0.271 238 R C -0.645 175.713 176.300 0.097 0.000 1.028 238 R CA -0.866 55.303 56.100 0.116 0.000 0.883 238 R CB 1.117 31.541 30.300 0.205 0.000 1.250 238 R HN 0.218 nan 8.270 nan 0.000 0.465 239 R N 1.633 122.177 120.500 0.075 0.000 2.267 239 R HA 0.322 4.662 4.340 -0.000 0.000 0.319 239 R C -1.046 175.303 176.300 0.081 0.000 1.067 239 R CA -0.135 56.000 56.100 0.058 0.000 0.936 239 R CB 0.718 31.037 30.300 0.031 0.000 1.006 239 R HN 0.297 nan 8.270 nan 0.000 0.452 240 V N 4.433 124.394 119.914 0.078 0.000 2.409 240 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 240 V C -0.317 175.815 176.094 0.064 0.000 1.020 240 V CA -0.572 61.775 62.300 0.079 0.000 0.848 240 V CB 1.924 33.782 31.823 0.060 0.000 0.990 240 V HN 0.815 nan 8.190 nan 0.000 0.430 241 T N 4.384 118.969 114.554 0.052 0.000 2.841 241 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 241 T C -1.130 173.597 174.700 0.045 0.000 1.000 241 T CA -0.381 61.751 62.100 0.053 0.000 0.977 241 T CB 1.446 70.329 68.868 0.024 0.000 0.979 241 T HN 0.521 nan 8.240 nan 0.000 0.446 242 Y N 2.851 123.123 120.300 -0.048 0.000 2.323 242 Y HA 0.597 5.147 4.550 -0.000 0.000 0.331 242 Y C -0.909 174.920 175.900 -0.119 0.000 1.092 242 Y CA -0.683 57.341 58.100 -0.127 0.000 1.150 242 Y CB 0.864 39.249 38.460 -0.126 0.000 1.200 242 Y HN 0.378 nan 8.280 nan 0.000 0.472 243 V N 6.736 126.074 119.914 -0.961 0.000 2.447 243 V HA 0.205 4.325 4.120 -0.000 0.000 0.292 243 V C -0.640 174.990 176.094 -0.773 0.000 1.021 243 V CA -1.030 60.952 62.300 -0.529 0.000 0.850 243 V CB 1.339 33.173 31.823 0.019 0.000 1.005 243 V HN 0.775 nan 8.190 nan 0.000 0.426 244 Q N 4.222 123.760 119.800 -0.438 0.000 2.296 244 Q HA 0.495 4.835 4.340 -0.000 0.000 0.263 244 Q C -0.532 175.365 176.000 -0.172 0.000 1.026 244 Q CA -0.311 55.356 55.803 -0.226 0.000 0.912 244 Q CB 1.392 30.162 28.738 0.054 0.000 1.198 244 Q HN 0.814 nan 8.270 nan 0.000 0.407 245 V N 2.639 122.438 119.914 -0.192 0.000 2.630 245 V HA 0.517 4.637 4.120 -0.000 0.000 0.305 245 V C -2.069 173.946 176.094 -0.131 0.000 1.046 245 V CA -1.948 60.259 62.300 -0.155 0.000 0.934 245 V CB 1.303 33.025 31.823 -0.169 0.000 1.003 245 V HN 0.779 nan 8.190 nan 0.000 0.451 246 P HA 0.104 nan 4.420 nan 0.000 0.225 246 P C -0.008 177.223 177.300 -0.116 0.000 1.156 246 P CA 0.893 63.932 63.100 -0.102 0.000 0.787 246 P CB 0.321 31.970 31.700 -0.085 0.000 0.802 247 K N -0.809 119.519 120.400 -0.121 0.000 2.375 247 K HA 0.435 4.755 4.320 -0.000 0.000 0.249 247 K C -1.084 175.434 176.600 -0.136 0.000 0.942 247 K CA -1.024 55.188 56.287 -0.124 0.000 0.806 247 K CB 2.134 34.572 32.500 -0.103 0.000 1.227 247 K HN -0.355 nan 8.250 nan 0.000 0.430 248 V N 3.132 122.956 119.914 -0.149 0.000 2.529 248 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 248 V C 0.057 176.089 176.094 -0.104 0.000 1.028 248 V CA -0.026 62.185 62.300 -0.148 0.000 1.074 248 V CB 0.443 32.152 31.823 -0.190 0.000 0.958 248 V HN 0.612 nan 8.190 nan 0.000 0.481 249 E N 5.563 125.725 120.200 -0.063 0.000 1.858 249 E HA 0.198 4.548 4.350 -0.000 0.000 0.267 249 E C -0.357 176.236 176.600 -0.011 0.000 1.215 249 E CA -0.076 56.304 56.400 -0.034 0.000 0.952 249 E CB 0.346 30.043 29.700 -0.005 0.000 1.058 249 E HN 0.577 nan 8.360 nan 0.000 0.407 250 I N 3.726 124.276 120.570 -0.033 0.000 2.352 250 I HA -0.029 4.141 4.170 -0.000 0.000 0.303 250 I C 0.850 176.976 176.117 0.015 0.000 1.194 250 I CA 0.209 61.497 61.300 -0.019 0.000 1.518 250 I CB -0.263 37.707 38.000 -0.050 0.000 1.489 250 I HN 0.174 nan 8.210 nan 0.000 0.702 251 K N 3.854 124.284 120.400 0.049 0.000 2.627 251 K HA 0.286 4.606 4.320 -0.000 0.000 0.212 251 K C -0.342 176.305 176.600 0.078 0.000 1.041 251 K CA 0.041 56.363 56.287 0.058 0.000 1.205 251 K CB 0.400 32.942 32.500 0.070 0.000 0.936 251 K HN 0.397 nan 8.250 nan 0.000 0.489 252 V N -0.022 119.940 119.914 0.080 0.000 3.036 252 V HA 0.101 4.221 4.120 -0.000 0.000 0.280 252 V C -1.901 174.242 176.094 0.082 0.000 1.497 252 V CA -1.253 61.106 62.300 0.097 0.000 0.982 252 V CB 1.700 33.618 31.823 0.159 0.000 1.171 252 V HN 0.165 nan 8.190 nan 0.000 0.444 253 N N 5.405 124.148 118.700 0.072 0.000 2.365 253 N HA 0.352 5.092 4.740 -0.000 0.000 0.265 253 N C -0.212 175.343 175.510 0.074 0.000 1.288 253 N CA 0.871 53.956 53.050 0.060 0.000 0.869 253 N CB 0.152 38.670 38.487 0.052 0.000 1.071 253 N HN 0.829 nan 8.380 nan 0.000 0.480 254 I N -1.161 119.448 120.570 0.066 0.000 2.828 254 I HA 0.631 4.801 4.170 -0.000 0.000 0.302 254 I C -2.505 173.661 176.117 0.083 0.000 1.101 254 I CA -2.644 58.713 61.300 0.096 0.000 1.031 254 I CB 1.916 39.988 38.000 0.119 0.000 1.231 254 I HN 0.117 nan 8.210 nan 0.000 0.427 255 P HA 0.031 nan 4.420 nan 0.000 0.263 255 P C 0.902 178.250 177.300 0.080 0.000 1.195 255 P CA -0.159 62.989 63.100 0.080 0.000 0.762 255 P CB 1.103 32.849 31.700 0.078 0.000 0.799 256 V N 4.226 124.169 119.914 0.048 0.000 2.363 256 V HA -0.280 3.840 4.120 -0.000 0.000 0.254 256 V C 2.069 178.187 176.094 0.039 0.000 1.074 256 V CA 2.930 65.249 62.300 0.031 0.000 1.069 256 V CB -1.208 30.628 31.823 0.021 0.000 0.659 256 V HN 0.840 nan 8.190 nan 0.000 0.455 257 G N -2.233 106.601 108.800 0.057 0.000 2.421 257 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 257 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 257 G C 1.591 176.561 174.900 0.116 0.000 1.171 257 G CA 1.156 46.295 45.100 0.064 0.000 0.775 257 G HN 0.655 nan 8.290 nan 0.000 0.543 258 Y N 0.977 121.260 120.300 -0.028 0.000 2.224 258 Y HA -0.121 4.429 4.550 -0.000 0.000 0.289 258 Y C 3.056 178.929 175.900 -0.045 0.000 1.146 258 Y CA 1.378 59.455 58.100 -0.038 0.000 1.182 258 Y CB 0.024 38.467 38.460 -0.028 0.000 0.983 258 Y HN 0.161 nan 8.280 nan 0.000 0.524 259 R N 0.723 121.203 120.500 -0.033 0.000 2.081 259 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 259 R C 1.871 178.103 176.300 -0.114 0.000 1.131 259 R CA 2.123 58.142 56.100 -0.135 0.000 0.960 259 R CB -0.188 30.075 30.300 -0.062 0.000 0.856 259 R HN 0.471 nan 8.270 nan 0.000 0.436 260 E N -0.300 119.870 120.200 -0.050 0.000 2.152 260 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 260 E C 1.955 178.513 176.600 -0.070 0.000 0.983 260 E CA 0.979 57.350 56.400 -0.048 0.000 0.818 260 E CB 0.028 29.718 29.700 -0.017 0.000 0.758 260 E HN 0.254 nan 8.360 nan 0.000 0.467 261 Q N 1.306 121.075 119.800 -0.052 0.000 2.020 261 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 261 Q C 2.008 177.905 176.000 -0.172 0.000 0.982 261 Q CA 1.546 57.297 55.803 -0.087 0.000 0.838 261 Q CB -0.360 28.417 28.738 0.065 0.000 0.899 261 Q HN 0.285 nan 8.270 nan 0.000 0.423 262 L N 0.166 121.256 121.223 -0.222 0.000 2.046 262 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 262 L C 2.464 179.214 176.870 -0.200 0.000 1.077 262 L CA 1.671 56.350 54.840 -0.268 0.000 0.747 262 L CB -0.504 41.322 42.059 -0.388 0.000 0.896 262 L HN 0.373 nan 8.230 nan 0.000 0.432 263 E N 0.026 120.130 120.200 -0.160 0.000 2.085 263 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 263 E C 2.283 178.822 176.600 -0.101 0.000 0.994 263 E CA 1.266 57.596 56.400 -0.118 0.000 0.801 263 E CB -0.154 29.494 29.700 -0.087 0.000 0.743 263 E HN 0.520 nan 8.360 nan 0.000 0.453 264 A N 1.382 124.138 122.820 -0.107 0.000 1.902 264 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 264 A C 2.129 179.654 177.584 -0.100 0.000 1.181 264 A CA 1.053 53.033 52.037 -0.095 0.000 0.623 264 A CB -0.473 18.455 19.000 -0.120 0.000 0.818 264 A HN 0.131 nan 8.150 nan 0.000 0.443 265 I N 0.292 120.784 120.570 -0.129 0.000 2.151 265 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 265 I C 2.351 178.469 176.117 0.001 0.000 1.080 265 I CA 1.941 63.228 61.300 -0.021 0.000 1.339 265 I CB -1.747 36.147 38.000 -0.177 0.000 1.039 265 I HN 0.495 nan 8.210 nan 0.000 0.409 266 E N 0.450 120.585 120.200 -0.108 0.000 2.086 266 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 266 E C 2.309 178.861 176.600 -0.080 0.000 1.012 266 E CA 1.695 58.023 56.400 -0.120 0.000 0.812 266 E CB -0.146 29.481 29.700 -0.122 0.000 0.743 266 E HN 0.330 nan 8.360 nan 0.000 0.453 267 V N 0.646 120.528 119.914 -0.053 0.000 2.283 267 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 267 V C 2.336 178.446 176.094 0.027 0.000 1.039 267 V CA 1.271 63.563 62.300 -0.012 0.000 1.016 267 V CB -0.356 31.502 31.823 0.059 0.000 0.650 267 V HN 0.120 nan 8.190 nan 0.000 0.449 268 V N -0.561 119.306 119.914 -0.078 0.000 2.295 268 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 268 V C 2.097 177.834 176.094 -0.595 0.000 1.049 268 V CA 2.307 64.372 62.300 -0.391 0.000 1.024 268 V CB -0.649 30.733 31.823 -0.736 0.000 0.648 268 V HN 0.489 nan 8.190 nan 0.000 0.447 269 F N 0.079 119.954 119.950 -0.126 0.000 2.437 269 F HA 0.318 4.845 4.527 -0.000 0.000 0.288 269 F C 2.250 178.007 175.800 -0.072 0.000 1.085 269 F CA 0.825 58.795 58.000 -0.050 0.000 1.430 269 F CB -0.928 38.101 39.000 0.047 0.000 1.120 269 F HN 0.128 nan 8.300 nan 0.000 0.556 270 G N -0.295 108.518 108.800 0.021 0.000 2.456 270 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 270 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 270 G C 1.472 176.333 174.900 -0.064 0.000 1.215 270 G CA 0.642 45.717 45.100 -0.042 0.000 0.805 270 G HN 0.325 nan 8.290 nan 0.000 0.537 271 E N -0.452 119.675 120.200 -0.120 0.000 2.028 271 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 271 E C 2.218 178.669 176.600 -0.248 0.000 0.988 271 E CA 0.788 57.059 56.400 -0.215 0.000 0.799 271 E CB -0.099 29.403 29.700 -0.331 0.000 0.755 271 E HN 0.497 nan 8.360 nan 0.000 0.447 272 H N 0.160 119.180 119.070 -0.083 0.000 2.525 272 H HA 0.135 4.691 4.556 -0.000 0.000 0.275 272 H C 0.254 175.484 175.328 -0.163 0.000 0.984 272 H CA 0.689 56.674 56.048 -0.105 0.000 1.264 272 H CB 0.308 29.941 29.762 -0.215 0.000 1.432 272 H HN 0.093 nan 8.280 nan 0.000 0.549 273 K N 0.500 120.858 120.400 -0.069 0.000 3.653 273 K HA -0.126 4.194 4.320 -0.000 0.000 0.275 273 K C -0.152 176.354 176.600 -0.156 0.000 0.962 273 K CA 0.162 56.428 56.287 -0.036 0.000 0.773 273 K CB -1.077 31.443 32.500 0.034 0.000 1.463 273 K HN 0.324 nan 8.250 nan 0.000 0.450 274 A N 1.139 123.695 122.820 -0.441 0.000 2.242 274 A HA 0.693 5.013 4.320 -0.000 0.000 0.304 274 A C -2.234 175.184 177.584 -0.277 0.000 1.100 274 A CA -1.270 50.384 52.037 -0.638 0.000 0.860 274 A CB 0.409 18.531 19.000 -1.464 0.000 1.168 274 A HN 0.108 nan 8.150 nan 0.000 0.503 275 P HA 0.204 nan 4.420 nan 0.000 0.275 275 P C -0.088 177.325 177.300 0.189 0.000 1.228 275 P CA -0.062 63.063 63.100 0.042 0.000 0.786 275 P CB 0.334 32.058 31.700 0.041 0.000 0.927 276 Y N 1.867 122.246 120.300 0.131 0.000 2.200 276 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 276 Y C 0.370 176.242 175.900 -0.046 0.000 1.137 276 Y CA 1.480 59.657 58.100 0.129 0.000 1.163 276 Y CB 0.053 38.268 38.460 -0.408 0.000 0.988 276 Y HN 0.145 nan 8.280 nan 0.000 0.518 277 F N 2.678 122.717 119.950 0.148 0.000 2.310 277 F HA 0.357 4.884 4.527 -0.000 0.000 0.365 277 F C -1.900 173.840 175.800 -0.100 0.000 1.080 277 F CA -3.856 54.133 58.000 -0.018 0.000 1.187 277 F CB 0.629 39.615 39.000 -0.023 0.000 1.465 277 F HN -0.008 nan 8.300 nan 0.000 0.496 278 P HA 0.005 nan 4.420 nan 0.000 0.263 278 P C -0.203 176.835 177.300 -0.437 0.000 1.386 278 P CA 0.389 63.313 63.100 -0.294 0.000 0.797 278 P CB 0.119 31.546 31.700 -0.455 0.000 1.381 279 L N 0.688 121.743 121.223 -0.280 0.000 2.334 279 L HA 0.338 4.678 4.340 -0.000 0.000 0.277 279 L C -1.106 175.648 176.870 -0.193 0.000 1.075 279 L CA -2.144 52.508 54.840 -0.313 0.000 0.804 279 L CB 0.259 42.048 42.059 -0.450 0.000 1.174 279 L HN -0.248 nan 8.230 nan 0.000 0.438 280 P HA -0.216 nan 4.420 nan 0.000 0.216 280 P C 0.993 178.196 177.300 -0.162 0.000 1.154 280 P CA 1.308 64.343 63.100 -0.109 0.000 0.865 280 P CB 0.166 31.814 31.700 -0.087 0.000 0.789 281 E N -0.819 119.176 120.200 -0.340 0.000 2.358 281 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 281 E C 0.912 177.348 176.600 -0.273 0.000 1.010 281 E CA 0.824 56.998 56.400 -0.377 0.000 0.856 281 E CB -0.864 28.496 29.700 -0.565 0.000 0.795 281 E HN 0.374 nan 8.360 nan 0.000 0.504 282 F N 1.449 121.323 119.950 -0.126 0.000 2.837 282 F HA 0.305 4.832 4.527 -0.000 0.000 0.298 282 F C 0.496 176.283 175.800 -0.022 0.000 1.161 282 F CA -0.725 57.213 58.000 -0.103 0.000 1.353 282 F CB 0.641 39.532 39.000 -0.183 0.000 0.951 282 F HN -0.157 nan 8.300 nan 0.000 0.508 317 V N 1.171 121.098 119.914 0.021 0.000 2.970 317 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 317 V C 1.687 177.730 176.094 -0.086 0.000 1.100 317 V CA 2.614 64.921 62.300 0.013 0.000 1.122 317 V CB -0.288 31.554 31.823 0.031 0.000 0.721 317 V HN 0.935 nan 8.190 nan 0.000 0.483 318 T N -3.566 110.916 114.554 -0.120 0.000 3.023 318 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 318 T C 1.468 176.055 174.700 -0.188 0.000 1.093 318 T CA 0.890 62.853 62.100 -0.229 0.000 1.129 318 T CB -0.390 68.324 68.868 -0.256 0.000 0.899 318 T HN 0.493 nan 8.240 nan 0.000 0.491 319 D N 2.006 122.358 120.400 -0.080 0.000 2.103 319 D HA -0.157 4.483 4.640 -0.000 0.000 0.190 319 D C 2.002 178.304 176.300 0.004 0.000 0.997 319 D CA 1.578 55.567 54.000 -0.019 0.000 0.833 319 D CB -0.461 40.354 40.800 0.025 0.000 0.961 319 D HN 0.554 nan 8.370 nan 0.000 0.447 320 E N 0.398 120.610 120.200 0.020 0.000 2.070 320 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 320 E C 2.077 178.666 176.600 -0.018 0.000 1.004 320 E CA 1.336 57.775 56.400 0.065 0.000 0.805 320 E CB -0.073 29.686 29.700 0.098 0.000 0.744 320 E HN 0.236 nan 8.360 nan 0.000 0.451 321 A N 1.036 123.753 122.820 -0.171 0.000 1.865 321 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 321 A C 2.075 179.690 177.584 0.052 0.000 1.191 321 A CA 1.649 53.516 52.037 -0.283 0.000 0.623 321 A CB -0.519 17.939 19.000 -0.903 0.000 0.826 321 A HN 0.153 nan 8.150 nan 0.000 0.444 322 R N -0.705 119.791 120.500 -0.007 0.000 2.127 322 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 322 R C 2.262 178.686 176.300 0.207 0.000 1.134 322 R CA 1.696 57.879 56.100 0.138 0.000 0.975 322 R CB -0.250 30.055 30.300 0.008 0.000 0.865 322 R HN 0.574 nan 8.270 nan 0.000 0.447 323 K N 0.931 121.428 120.400 0.161 0.000 2.217 323 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 323 K C 1.856 178.594 176.600 0.230 0.000 1.051 323 K CA 0.809 57.206 56.287 0.183 0.000 0.952 323 K CB 0.083 32.687 32.500 0.173 0.000 0.736 323 K HN 0.091 nan 8.250 nan 0.000 0.453 324 L N -1.042 120.325 121.223 0.241 0.000 2.162 324 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 324 L C 0.756 177.863 176.870 0.394 0.000 1.086 324 L CA 0.288 55.275 54.840 0.245 0.000 0.778 324 L CB 0.064 42.184 42.059 0.102 0.000 0.928 324 L HN 0.291 nan 8.230 nan 0.000 0.446 325 W N -0.760 120.663 121.300 0.205 0.000 2.802 325 W HA 0.210 4.870 4.660 -0.000 0.000 0.331 325 W C -0.212 176.461 176.519 0.258 0.000 1.021 325 W CA -0.653 56.795 57.345 0.172 0.000 1.259 325 W CB 1.720 31.242 29.460 0.103 0.000 1.323 325 W HN -0.252 nan 8.180 nan 0.000 0.432 326 S N 2.729 118.403 115.700 -0.044 0.000 2.556 326 S HA 0.081 4.551 4.470 -0.000 0.000 0.216 326 S C 1.147 175.383 174.600 -0.608 0.000 0.970 326 S CA 0.259 58.395 58.200 -0.107 0.000 0.912 326 S CB 0.933 64.129 63.200 -0.006 0.000 0.790 326 S HN 0.620 nan 8.310 nan 0.000 0.504 327 G N 2.568 110.362 108.800 -1.678 0.000 3.678 327 G HA2 0.205 4.165 3.960 -0.000 0.000 0.287 327 G HA3 0.205 4.165 3.960 -0.000 0.000 0.287 327 G C 0.286 174.485 174.900 -1.169 0.000 1.280 327 G CA -0.873 43.329 45.100 -1.497 0.000 1.118 327 G HN 0.457 nan 8.290 nan 0.000 0.563 328 W N -0.131 120.509 121.300 -1.100 0.000 2.112 328 W HA 0.471 5.131 4.660 -0.000 0.000 0.349 328 W C -0.146 176.040 176.519 -0.555 0.000 1.289 328 W CA -1.336 55.535 57.345 -0.791 0.000 1.256 328 W CB 0.464 29.383 29.460 -0.903 0.000 1.148 328 W HN 0.075 nan 8.180 nan 0.000 0.590 329 R N 3.014 123.253 120.500 -0.434 0.000 2.246 329 R HA 0.083 4.423 4.340 -0.000 0.000 0.332 329 R C 0.147 176.400 176.300 -0.079 0.000 0.974 329 R CA -0.470 55.322 56.100 -0.513 0.000 0.837 329 R CB 0.404 30.150 30.300 -0.923 0.000 1.145 329 R HN 0.528 nan 8.270 nan 0.000 0.467 330 D N 4.070 124.424 120.400 -0.077 0.000 2.377 330 D HA -0.075 4.565 4.640 -0.000 0.000 0.245 330 D C 1.000 177.306 176.300 0.011 0.000 1.196 330 D CA -0.476 53.594 54.000 0.117 0.000 0.962 330 D CB 0.726 41.568 40.800 0.071 0.000 1.127 330 D HN 0.455 nan 8.370 nan 0.000 0.471 331 M N 0.204 119.797 119.600 -0.012 0.000 2.106 331 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 331 M C 1.945 178.128 176.300 -0.195 0.000 1.068 331 M CA 1.890 57.127 55.300 -0.104 0.000 1.100 331 M CB -0.652 31.816 32.600 -0.220 0.000 1.351 331 M HN 0.688 nan 8.290 nan 0.000 0.404 332 E N -0.601 119.482 120.200 -0.195 0.000 2.038 332 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 332 E C 2.015 178.481 176.600 -0.224 0.000 1.000 332 E CA 1.759 58.015 56.400 -0.240 0.000 0.803 332 E CB -0.281 29.317 29.700 -0.171 0.000 0.750 332 E HN 0.716 nan 8.360 nan 0.000 0.448 333 E N -0.735 119.366 120.200 -0.166 0.000 2.110 333 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 333 E C 1.945 178.466 176.600 -0.131 0.000 0.988 333 E CA 1.182 57.493 56.400 -0.149 0.000 0.804 333 E CB -0.227 29.379 29.700 -0.157 0.000 0.745 333 E HN 0.409 nan 8.360 nan 0.000 0.458 334 Y N 0.669 120.861 120.300 -0.181 0.000 2.089 334 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 334 Y C 2.153 177.960 175.900 -0.156 0.000 1.139 334 Y CA 2.015 60.043 58.100 -0.120 0.000 1.123 334 Y CB -0.675 37.733 38.460 -0.085 0.000 0.980 334 Y HN 0.095 nan 8.280 nan 0.000 0.493 335 A N 1.004 123.511 122.820 -0.520 0.000 1.903 335 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 335 A C 2.414 179.734 177.584 -0.441 0.000 1.191 335 A CA 2.350 53.873 52.037 -0.857 0.000 0.638 335 A CB -0.990 17.117 19.000 -1.488 0.000 0.823 335 A HN 0.624 nan 8.150 nan 0.000 0.451 336 R N -0.932 119.370 120.500 -0.330 0.000 2.055 336 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 336 R C 1.868 178.085 176.300 -0.139 0.000 1.143 336 R CA 1.458 57.452 56.100 -0.176 0.000 0.945 336 R CB -0.181 30.027 30.300 -0.153 0.000 0.841 336 R HN 0.473 nan 8.270 nan 0.000 0.429 337 E N -0.183 119.920 120.200 -0.161 0.000 2.299 337 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 337 E C 1.831 178.346 176.600 -0.141 0.000 0.998 337 E CA 0.704 57.031 56.400 -0.122 0.000 0.851 337 E CB 0.515 30.163 29.700 -0.085 0.000 0.795 337 E HN 0.242 nan 8.360 nan 0.000 0.492 338 V N 0.102 119.862 119.914 -0.258 0.000 2.840 338 V HA -0.033 4.087 4.120 -0.000 0.000 0.234 338 V C 1.857 177.780 176.094 -0.284 0.000 1.159 338 V CA 0.319 62.461 62.300 -0.262 0.000 1.194 338 V CB -0.648 31.010 31.823 -0.274 0.000 0.971 338 V HN 0.036 nan 8.190 nan 0.000 0.494 339 F N 2.918 122.425 119.950 -0.739 0.000 2.053 339 F HA -0.242 4.285 4.527 -0.000 0.000 0.295 339 F C -0.252 175.525 175.800 -0.038 0.000 1.102 339 F CA 2.984 60.780 58.000 -0.340 0.000 1.225 339 F CB -1.814 37.031 39.000 -0.259 0.000 0.961 339 F HN 0.195 nan 8.300 nan 0.000 0.495 340 P HA -0.226 nan 4.420 nan 0.000 0.215 340 P C 2.127 179.244 177.300 -0.305 0.000 1.157 340 P CA 2.263 65.219 63.100 -0.239 0.000 0.874 340 P CB -0.207 31.417 31.700 -0.126 0.000 0.790 341 I N -0.213 120.237 120.570 -0.199 0.000 2.208 341 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 341 I C 2.035 178.074 176.117 -0.131 0.000 1.097 341 I CA 1.783 62.991 61.300 -0.153 0.000 1.363 341 I CB -1.583 36.359 38.000 -0.097 0.000 1.051 341 I HN 0.163 nan 8.210 nan 0.000 0.413 342 E N 0.663 120.795 120.200 -0.113 0.000 2.047 342 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 342 E C 2.054 178.600 176.600 -0.090 0.000 0.987 342 E CA 0.728 57.100 56.400 -0.046 0.000 0.799 342 E CB -0.085 29.645 29.700 0.052 0.000 0.752 342 E HN 0.439 nan 8.360 nan 0.000 0.449 343 E N 1.106 121.178 120.200 -0.212 0.000 2.049 343 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 343 E C 2.016 178.520 176.600 -0.159 0.000 1.007 343 E CA 1.157 57.450 56.400 -0.179 0.000 0.809 343 E CB -0.256 29.302 29.700 -0.236 0.000 0.749 343 E HN 0.373 nan 8.360 nan 0.000 0.450 344 E N 0.258 120.312 120.200 -0.243 0.000 2.153 344 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 344 E C 1.859 178.393 176.600 -0.109 0.000 0.988 344 E CA 0.955 57.232 56.400 -0.205 0.000 0.811 344 E CB 0.017 29.578 29.700 -0.230 0.000 0.746 344 E HN 0.190 nan 8.360 nan 0.000 0.466 345 A N 0.892 123.665 122.820 -0.079 0.000 1.970 345 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 345 A C 1.857 179.439 177.584 -0.004 0.000 1.170 345 A CA 0.936 52.953 52.037 -0.034 0.000 0.645 345 A CB -0.221 18.769 19.000 -0.017 0.000 0.816 345 A HN 0.230 nan 8.150 nan 0.000 0.447 346 N N -1.131 117.571 118.700 0.004 0.000 2.416 346 N HA 0.066 4.806 4.740 -0.000 0.000 0.177 346 N C 1.206 176.730 175.510 0.024 0.000 1.036 346 N CA 1.256 54.328 53.050 0.037 0.000 0.901 346 N CB 0.556 39.081 38.487 0.063 0.000 0.976 346 N HN 0.615 nan 8.380 nan 0.000 0.444 347 G N -0.156 108.644 108.800 -0.001 0.000 2.485 347 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.181 347 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.181 347 G C -0.025 174.875 174.900 -0.000 0.000 0.999 347 G CA -0.504 44.596 45.100 0.000 0.000 0.721 347 G HN 0.096 nan 8.290 nan 0.000 0.486 348 L N 1.277 122.505 121.223 0.009 0.000 2.453 348 L HA 0.534 4.874 4.340 -0.000 0.000 0.261 348 L C 1.110 177.914 176.870 -0.111 0.000 1.179 348 L CA 0.758 55.627 54.840 0.048 0.000 0.813 348 L CB 0.826 43.033 42.059 0.246 0.000 1.110 348 L HN 0.433 nan 8.230 nan 0.000 0.466 349 D N -2.222 118.121 120.400 -0.094 0.000 2.562 349 D HA -0.069 4.571 4.640 -0.000 0.000 0.246 349 D C 1.282 177.469 176.300 -0.189 0.000 1.347 349 D CA -0.463 53.422 54.000 -0.192 0.000 0.800 349 D CB -0.101 40.651 40.800 -0.080 0.000 1.111 349 D HN 0.599 nan 8.370 nan 0.000 0.508 350 W N 1.315 122.634 121.300 0.031 0.000 2.331 350 W HA -0.195 4.465 4.660 -0.000 0.000 0.291 350 W C 0.748 177.304 176.519 0.062 0.000 1.214 350 W CA 1.074 58.449 57.345 0.049 0.000 1.228 350 W CB -0.891 28.620 29.460 0.085 0.000 1.135 350 W HN 0.063 nan 8.180 nan 0.000 0.537 351 M N 0.151 119.326 119.600 -0.708 0.000 2.541 351 M HA 0.279 4.759 4.480 -0.000 0.000 0.252 351 M C 0.970 177.113 176.300 -0.261 0.000 1.125 351 M CA 0.096 55.092 55.300 -0.507 0.000 1.091 351 M CB -1.624 30.331 32.600 -1.074 0.000 1.420 351 M HN -0.208 nan 8.290 nan 0.000 0.486 352 L N 0.000 121.075 121.223 -0.246 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 352 L CB 0.000 41.979 42.059 -0.134 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502