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 3h1k_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.770 174.700 0.116 0.000 1.109 3 T CA 0.000 62.149 62.100 0.081 0.000 1.349 3 T CB 0.000 68.905 68.868 0.062 0.000 0.612 4 Y N 4.583 124.889 120.300 0.011 0.000 1.811 4 Y HA -0.299 4.251 4.550 0.000 0.000 0.212 4 Y C 2.792 178.701 175.900 0.015 0.000 1.097 4 Y CA 3.891 61.999 58.100 0.013 0.000 0.992 4 Y CB -1.070 37.399 38.460 0.016 0.000 0.836 4 Y HN 1.046 nan 8.280 nan 0.000 0.539 5 A N -0.607 122.295 122.820 0.136 0.000 2.038 5 A HA -0.397 3.923 4.320 0.000 0.000 0.224 5 A C 1.986 179.532 177.584 -0.063 0.000 1.190 5 A CA 2.722 54.769 52.037 0.017 0.000 0.668 5 A CB -0.856 18.192 19.000 0.080 0.000 0.820 5 A HN 0.826 nan 8.150 nan 0.000 0.474 6 Q N -2.072 117.702 119.800 -0.043 0.000 2.287 6 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 6 Q C 2.294 178.248 176.000 -0.076 0.000 0.946 6 Q CA 1.221 56.996 55.803 -0.046 0.000 0.868 6 Q CB -0.323 28.407 28.738 -0.013 0.000 0.967 6 Q HN 0.858 nan 8.270 nan 0.000 0.516 7 T N 0.136 114.643 114.554 -0.078 0.000 2.848 7 T HA -0.152 4.198 4.350 0.000 0.000 0.269 7 T C 1.769 176.392 174.700 -0.128 0.000 1.081 7 T CA 0.956 63.007 62.100 -0.081 0.000 1.125 7 T CB -0.329 68.507 68.868 -0.053 0.000 0.848 7 T HN 0.134 nan 8.240 nan 0.000 0.503 8 L N 0.000 121.096 121.223 -0.211 0.000 2.217 8 L HA -0.020 4.320 4.340 0.000 0.000 0.211 8 L C 3.095 179.894 176.870 -0.118 0.000 1.107 8 L CA 1.254 55.970 54.840 -0.206 0.000 0.783 8 L CB -0.507 41.372 42.059 -0.299 0.000 0.919 8 L HN 0.385 nan 8.230 nan 0.000 0.442 9 Q N -0.426 119.317 119.800 -0.096 0.000 2.163 9 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 9 Q C 1.744 177.711 176.000 -0.054 0.000 0.954 9 Q CA 0.935 56.698 55.803 -0.066 0.000 0.851 9 Q CB 0.001 28.708 28.738 -0.053 0.000 0.928 9 Q HN 0.392 nan 8.270 nan 0.000 0.459 10 N N 0.576 119.246 118.700 -0.050 0.000 2.443 10 N HA -0.053 4.687 4.740 0.000 0.000 0.184 10 N C -0.052 175.435 175.510 -0.038 0.000 1.037 10 N CA 0.450 53.477 53.050 -0.038 0.000 0.896 10 N CB 0.027 38.495 38.487 -0.031 0.000 0.959 10 N HN 0.161 nan 8.380 nan 0.000 0.442 11 I N 3.104 123.646 120.570 -0.046 0.000 2.664 11 I HA -0.008 4.162 4.170 0.000 0.000 0.284 11 I C -1.784 174.307 176.117 -0.043 0.000 1.154 11 I CA -1.301 59.973 61.300 -0.043 0.000 1.402 11 I CB 0.175 38.146 38.000 -0.048 0.000 1.395 11 I HN 0.017 nan 8.210 nan 0.000 0.545 12 P HA -0.072 nan 4.420 nan 0.000 0.258 12 P C -0.192 177.078 177.300 -0.050 0.000 1.172 12 P CA 0.049 63.126 63.100 -0.039 0.000 0.762 12 P CB 0.460 32.142 31.700 -0.031 0.000 0.764 13 E N 2.787 122.954 120.200 -0.055 0.000 2.467 13 E HA 0.012 4.362 4.350 0.000 0.000 0.264 13 E C -0.323 176.231 176.600 -0.077 0.000 1.020 13 E CA 0.575 56.935 56.400 -0.066 0.000 0.945 13 E CB 0.124 29.784 29.700 -0.066 0.000 0.942 13 E HN 0.312 nan 8.360 nan 0.000 0.449 14 T N 5.052 119.556 114.554 -0.085 0.000 2.780 14 T HA 0.259 4.609 4.350 0.000 0.000 0.294 14 T C -0.332 174.285 174.700 -0.138 0.000 0.949 14 T CA -0.729 61.315 62.100 -0.093 0.000 1.074 14 T CB 0.250 69.069 68.868 -0.082 0.000 0.910 14 T HN 0.356 nan 8.240 nan 0.000 0.501 15 N N 2.500 121.064 118.700 -0.227 0.000 2.514 15 N HA 0.404 5.144 4.740 0.000 0.000 0.277 15 N C -0.861 174.413 175.510 -0.393 0.000 1.126 15 N CA -0.260 52.503 53.050 -0.478 0.000 0.978 15 N CB 1.550 39.424 38.487 -1.022 0.000 1.106 15 N HN 0.261 nan 8.380 nan 0.000 0.461 16 V N 1.033 120.807 119.914 -0.233 0.000 2.668 16 V HA 0.510 4.630 4.120 0.000 0.000 0.304 16 V C -0.361 175.772 176.094 0.066 0.000 1.071 16 V CA -0.810 61.489 62.300 -0.002 0.000 0.894 16 V CB 1.799 33.624 31.823 0.003 0.000 1.008 16 V HN 0.860 nan 8.190 nan 0.000 0.425 17 T N -0.162 114.507 114.554 0.192 0.000 2.991 17 T HA 0.575 4.925 4.350 0.000 0.000 0.303 17 T C -0.449 174.323 174.700 0.120 0.000 1.015 17 T CA -0.660 61.532 62.100 0.154 0.000 1.007 17 T CB 1.662 70.655 68.868 0.209 0.000 1.034 17 T HN 0.487 nan 8.240 nan 0.000 0.446 18 T N 3.762 118.363 114.554 0.079 0.000 2.909 18 T HA 0.531 4.881 4.350 0.000 0.000 0.286 18 T C 0.286 175.020 174.700 0.057 0.000 1.002 18 T CA -0.828 61.309 62.100 0.063 0.000 1.074 18 T CB 0.612 69.508 68.868 0.047 0.000 0.984 18 T HN 0.542 nan 8.240 nan 0.000 0.495 19 L N 2.603 123.858 121.223 0.053 0.000 2.305 19 L HA 0.240 4.580 4.340 0.000 0.000 0.281 19 L C 0.929 177.822 176.870 0.037 0.000 1.085 19 L CA -0.738 54.133 54.840 0.051 0.000 0.813 19 L CB 0.678 42.777 42.059 0.067 0.000 1.157 19 L HN 0.682 nan 8.230 nan 0.000 0.436 20 D N 1.713 122.131 120.400 0.031 0.000 2.429 20 D HA -0.149 4.491 4.640 0.000 0.000 0.230 20 D C 1.032 177.342 176.300 0.017 0.000 1.005 20 D CA 0.797 54.809 54.000 0.020 0.000 0.963 20 D CB -0.122 40.684 40.800 0.010 0.000 0.872 20 D HN 0.604 nan 8.370 nan 0.000 0.524 21 N N -1.052 117.662 118.700 0.025 0.000 2.200 21 N HA 0.084 4.824 4.740 0.000 0.000 0.224 21 N C 1.259 176.780 175.510 0.020 0.000 1.179 21 N CA 0.572 53.637 53.050 0.024 0.000 0.877 21 N CB 1.251 39.759 38.487 0.035 0.000 1.072 21 N HN 0.166 nan 8.380 nan 0.000 0.519 22 G N 1.311 110.122 108.800 0.019 0.000 2.397 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.211 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.211 22 G C -0.097 174.806 174.900 0.004 0.000 1.077 22 G CA 0.075 45.184 45.100 0.014 0.000 0.649 22 G HN 0.372 nan 8.290 nan 0.000 0.511 23 L N 1.692 122.906 121.223 -0.016 0.000 2.476 23 L HA 0.694 5.034 4.340 0.000 0.000 0.264 23 L C 0.585 177.458 176.870 0.006 0.000 1.224 23 L CA -0.315 54.500 54.840 -0.041 0.000 0.821 23 L CB 0.420 42.406 42.059 -0.121 0.000 1.101 23 L HN 0.439 nan 8.230 nan 0.000 0.488 24 R N 2.306 122.814 120.500 0.014 0.000 2.795 24 R HA 0.739 5.079 4.340 0.000 0.000 0.275 24 R C -1.663 174.687 176.300 0.082 0.000 0.981 24 R CA -0.960 55.172 56.100 0.054 0.000 0.917 24 R CB 2.248 32.581 30.300 0.054 0.000 1.202 24 R HN 0.397 nan 8.270 nan 0.000 0.469 25 V N 0.837 120.818 119.914 0.111 0.000 2.709 25 V HA 0.825 4.945 4.120 0.000 0.000 0.308 25 V C -0.862 175.367 176.094 0.225 0.000 1.062 25 V CA -0.683 61.698 62.300 0.134 0.000 0.901 25 V CB 1.834 33.699 31.823 0.069 0.000 1.003 25 V HN 0.975 nan 8.190 nan 0.000 0.425 26 A N 3.307 126.257 122.820 0.218 0.000 2.539 26 A HA 1.047 5.367 4.320 0.000 0.000 0.296 26 A C -0.523 177.181 177.584 0.199 0.000 1.073 26 A CA -0.071 52.106 52.037 0.234 0.000 0.700 26 A CB 2.264 21.321 19.000 0.095 0.000 1.296 26 A HN 1.587 nan 8.150 nan 0.000 0.405 27 S N 0.120 115.927 115.700 0.178 0.000 2.578 27 S HA 0.633 5.103 4.470 0.000 0.000 0.272 27 S C -1.369 173.262 174.600 0.052 0.000 1.145 27 S CA -0.514 57.763 58.200 0.128 0.000 0.835 27 S CB 1.559 64.883 63.200 0.206 0.000 1.104 27 S HN 1.096 nan 8.310 nan 0.000 0.458 28 E N 0.803 121.017 120.200 0.023 0.000 2.235 28 E HA 0.305 4.655 4.350 0.000 0.000 0.252 28 E C -0.944 175.661 176.600 0.007 0.000 0.886 28 E CA -0.289 56.107 56.400 -0.006 0.000 0.767 28 E CB 1.269 30.949 29.700 -0.034 0.000 1.205 28 E HN 0.697 nan 8.360 nan 0.000 0.421 29 E N 3.408 123.615 120.200 0.011 0.000 2.259 29 E HA 0.225 4.575 4.350 0.000 0.000 0.281 29 E C -0.919 175.682 176.600 0.002 0.000 1.037 29 E CA -0.217 56.191 56.400 0.014 0.000 0.854 29 E CB 0.871 30.585 29.700 0.023 0.000 1.051 29 E HN 0.529 nan 8.360 nan 0.000 0.409 30 S N 2.271 117.972 115.700 0.002 0.000 2.667 30 S HA 0.265 4.735 4.470 0.000 0.000 0.292 30 S C 0.038 174.638 174.600 -0.000 0.000 1.126 30 S CA -0.901 57.298 58.200 -0.002 0.000 0.881 30 S CB 1.607 64.804 63.200 -0.005 0.000 1.132 30 S HN 0.326 nan 8.310 nan 0.000 0.492 31 S N 0.483 116.182 115.700 -0.002 0.000 3.122 31 S HA 0.204 4.674 4.470 0.000 0.000 0.249 31 S C -0.165 174.434 174.600 -0.002 0.000 1.334 31 S CA -0.347 57.852 58.200 -0.002 0.000 1.251 31 S CB -1.198 62.001 63.200 -0.002 0.000 1.034 31 S HN 0.592 nan 8.310 nan 0.000 0.478 32 Q N 1.668 121.467 119.800 -0.002 0.000 2.282 32 Q HA 0.338 4.678 4.340 0.000 0.000 0.260 32 Q C -1.609 174.388 176.000 -0.005 0.000 0.964 32 Q CA -2.319 53.481 55.803 -0.004 0.000 0.880 32 Q CB 1.741 30.477 28.738 -0.004 0.000 1.286 32 Q HN 0.237 nan 8.270 nan 0.000 0.445 33 P HA -0.112 nan 4.420 nan 0.000 0.218 33 P C 0.635 177.927 177.300 -0.014 0.000 1.152 33 P CA 0.995 64.089 63.100 -0.010 0.000 0.826 33 P CB 0.352 32.045 31.700 -0.011 0.000 0.790 34 T N -0.899 113.645 114.554 -0.017 0.000 2.897 34 T HA 0.519 4.869 4.350 0.000 0.000 0.278 34 T C 0.059 174.751 174.700 -0.013 0.000 0.981 34 T CA -0.265 61.821 62.100 -0.023 0.000 0.973 34 T CB 0.606 69.454 68.868 -0.033 0.000 1.092 34 T HN 0.418 nan 8.240 nan 0.000 0.543 35 C N -0.187 119.106 119.300 -0.012 0.000 3.260 35 C HA 0.881 5.341 4.460 0.000 0.000 0.366 35 C C -1.075 173.929 174.990 0.022 0.000 1.537 35 C CA -0.654 58.367 59.018 0.006 0.000 1.160 35 C CB 0.940 28.685 27.740 0.008 0.000 1.760 35 C HN 0.926 nan 8.230 nan 0.000 0.432 36 T N 0.661 115.245 114.554 0.050 0.000 3.012 36 T HA 0.722 5.072 4.350 0.000 0.000 0.330 36 T C -0.874 173.904 174.700 0.130 0.000 1.321 36 T CA -0.069 62.090 62.100 0.099 0.000 1.067 36 T CB 1.401 70.347 68.868 0.129 0.000 1.235 36 T HN 2.259 nan 8.240 nan 0.000 0.479 37 V N -0.887 119.120 119.914 0.156 0.000 3.087 37 V HA 1.105 5.225 4.120 0.000 0.000 0.306 37 V C -0.397 175.813 176.094 0.193 0.000 1.187 37 V CA -0.480 61.931 62.300 0.186 0.000 0.999 37 V CB 1.672 33.550 31.823 0.091 0.000 1.049 37 V HN 1.400 nan 8.190 nan 0.000 0.431 38 G N 0.154 109.104 108.800 0.251 0.000 2.576 38 G HA2 0.597 4.557 3.960 0.000 0.000 0.290 38 G HA3 0.597 4.557 3.960 0.000 0.000 0.290 38 G C -1.839 173.057 174.900 -0.007 0.000 1.442 38 G CA -0.120 44.966 45.100 -0.023 0.000 0.792 38 G HN 1.681 nan 8.290 nan 0.000 0.491 39 V N 1.332 121.154 119.914 -0.153 0.000 2.370 39 V HA 0.636 4.756 4.120 0.000 0.000 0.279 39 V C -0.865 175.067 176.094 -0.270 0.000 1.029 39 V CA -0.914 61.352 62.300 -0.056 0.000 0.870 39 V CB 0.910 32.714 31.823 -0.032 0.000 0.984 39 V HN 0.639 nan 8.190 nan 0.000 0.451 40 W N 8.112 129.412 121.300 0.001 0.000 2.296 40 W HA 0.451 5.111 4.660 -0.000 0.000 0.333 40 W C -0.203 176.285 176.519 -0.051 0.000 0.931 40 W CA -0.647 56.680 57.345 -0.030 0.000 1.538 40 W CB 1.143 30.601 29.460 -0.002 0.000 1.417 40 W HN 0.494 nan 8.180 nan 0.000 0.380 41 I N 2.061 122.608 120.570 -0.039 0.000 2.471 41 I HA 0.094 4.264 4.170 0.000 0.000 0.286 41 I C 1.500 177.632 176.117 0.026 0.000 1.079 41 I CA 0.199 61.466 61.300 -0.056 0.000 1.398 41 I CB 0.585 38.455 38.000 -0.216 0.000 1.403 41 I HN 0.357 nan 8.210 nan 0.000 0.530 42 G N 5.769 114.581 108.800 0.021 0.000 3.284 42 G HA2 0.451 4.411 3.960 0.000 0.000 0.251 42 G HA3 0.451 4.411 3.960 0.000 0.000 0.251 42 G C 0.214 175.007 174.900 -0.178 0.000 0.913 42 G CA -0.100 45.021 45.100 0.035 0.000 1.947 42 G HN 0.742 nan 8.290 nan 0.000 0.635 43 A N -0.345 122.399 122.820 -0.128 0.000 2.387 43 A HA 1.065 5.385 4.320 0.000 0.000 0.303 43 A C 0.329 177.965 177.584 0.088 0.000 1.145 43 A CA -0.163 51.673 52.037 -0.335 0.000 0.801 43 A CB 1.976 20.945 19.000 -0.051 0.000 1.342 43 A HN 1.356 nan 8.150 nan 0.000 0.440 44 G N -1.478 107.476 108.800 0.257 0.000 2.428 44 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 44 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 44 G C 0.527 175.613 174.900 0.310 0.000 1.303 44 G CA 0.580 45.892 45.100 0.354 0.000 0.825 44 G HN 1.497 nan 8.290 nan 0.000 0.484 45 S N -0.696 115.105 115.700 0.167 0.000 2.461 45 S HA -0.036 4.434 4.470 0.000 0.000 0.228 45 S C 1.995 176.641 174.600 0.077 0.000 1.005 45 S CA 1.197 59.454 58.200 0.095 0.000 0.942 45 S CB -0.014 63.197 63.200 0.017 0.000 0.776 45 S HN 0.638 nan 8.310 nan 0.000 0.514 46 R N 0.546 121.070 120.500 0.040 0.000 2.075 46 R HA -0.054 4.286 4.340 0.000 0.000 0.232 46 R C 1.114 177.379 176.300 -0.058 0.000 1.126 46 R CA 1.365 57.416 56.100 -0.082 0.000 0.963 46 R CB -0.445 29.697 30.300 -0.262 0.000 0.858 46 R HN 0.516 nan 8.270 nan 0.000 0.435 47 Y N 1.292 121.596 120.300 0.007 0.000 2.665 47 Y HA 0.023 4.573 4.550 0.000 0.000 0.320 47 Y C 0.575 176.501 175.900 0.045 0.000 1.204 47 Y CA 0.238 58.351 58.100 0.021 0.000 1.315 47 Y CB -0.242 38.182 38.460 -0.061 0.000 1.033 47 Y HN 0.192 nan 8.280 nan 0.000 0.509 48 E N 0.573 120.880 120.200 0.179 0.000 3.262 48 E HA 0.278 4.628 4.350 0.000 0.000 0.257 48 E C -0.111 176.566 176.600 0.128 0.000 1.195 48 E CA -0.841 55.662 56.400 0.171 0.000 1.160 48 E CB 0.550 30.331 29.700 0.134 0.000 1.416 48 E HN 0.177 nan 8.360 nan 0.000 0.630 49 N N -0.600 118.165 118.700 0.108 0.000 3.046 49 N HA -0.050 4.690 4.740 0.000 0.000 0.243 49 N C 0.288 175.839 175.510 0.069 0.000 1.452 49 N CA -0.412 52.688 53.050 0.083 0.000 0.882 49 N CB 1.209 39.748 38.487 0.087 0.000 1.425 49 N HN 0.538 nan 8.380 nan 0.000 0.517 50 E N 0.562 120.797 120.200 0.058 0.000 2.108 50 E HA -0.237 4.113 4.350 0.000 0.000 0.203 50 E C 0.817 177.449 176.600 0.054 0.000 1.022 50 E CA 2.004 58.435 56.400 0.052 0.000 0.823 50 E CB 0.073 29.800 29.700 0.045 0.000 0.744 50 E HN 0.592 nan 8.360 nan 0.000 0.456 51 K N -0.330 120.103 120.400 0.056 0.000 2.228 51 K HA -0.087 4.233 4.320 0.000 0.000 0.202 51 K C 1.714 178.352 176.600 0.063 0.000 1.051 51 K CA 1.255 57.576 56.287 0.057 0.000 0.960 51 K CB -0.037 32.492 32.500 0.049 0.000 0.743 51 K HN 0.196 nan 8.250 nan 0.000 0.458 52 N N 0.127 118.869 118.700 0.070 0.000 2.322 52 N HA -0.105 4.635 4.740 0.000 0.000 0.181 52 N C -0.047 175.500 175.510 0.061 0.000 1.088 52 N CA -0.124 52.970 53.050 0.073 0.000 0.885 52 N CB -0.299 38.252 38.487 0.107 0.000 1.013 52 N HN 0.015 nan 8.380 nan 0.000 0.472 53 N N 0.125 118.861 118.700 0.059 0.000 1.923 53 N HA -0.068 4.672 4.740 0.000 0.000 0.305 53 N C 0.443 175.969 175.510 0.026 0.000 1.339 53 N CA 1.123 54.197 53.050 0.041 0.000 0.825 53 N CB -0.237 38.271 38.487 0.036 0.000 1.095 53 N HN 0.646 nan 8.380 nan 0.000 0.498 54 G N 1.566 110.366 108.800 0.001 0.000 2.192 54 G HA2 -0.228 3.732 3.960 0.000 0.000 0.193 54 G HA3 -0.228 3.732 3.960 0.000 0.000 0.193 54 G C 0.794 175.692 174.900 -0.003 0.000 0.999 54 G CA 0.373 45.477 45.100 0.008 0.000 0.659 54 G HN 0.828 nan 8.290 nan 0.000 0.503 55 A N 0.810 123.556 122.820 -0.123 0.000 1.845 55 A HA 0.309 4.629 4.320 0.000 0.000 0.215 55 A C 2.855 180.069 177.584 -0.616 0.000 1.195 55 A CA 2.521 54.377 52.037 -0.302 0.000 0.616 55 A CB -1.238 17.561 19.000 -0.334 0.000 0.832 55 A HN 1.643 nan 8.150 nan 0.000 0.443 56 G N -2.335 105.796 108.800 -1.115 0.000 2.532 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.222 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.222 56 G C 1.460 176.283 174.900 -0.128 0.000 1.102 56 G CA 1.502 46.066 45.100 -0.893 0.000 0.742 56 G HN 0.569 nan 8.290 nan 0.000 0.577 57 Y N -0.503 119.672 120.300 -0.208 0.000 2.266 57 Y HA 0.292 4.842 4.550 -0.000 0.000 0.294 57 Y C 2.290 178.109 175.900 -0.135 0.000 1.127 57 Y CA 0.094 58.108 58.100 -0.144 0.000 1.140 57 Y CB -0.467 37.876 38.460 -0.196 0.000 1.071 57 Y HN 0.163 nan 8.280 nan 0.000 0.525 58 F N -0.736 119.094 119.950 -0.200 0.000 2.154 58 F HA -0.295 4.232 4.527 0.000 0.000 0.301 58 F C 2.129 177.842 175.800 -0.146 0.000 1.087 58 F CA 1.298 59.167 58.000 -0.218 0.000 1.274 58 F CB -0.089 38.828 39.000 -0.139 0.000 1.009 58 F HN -0.086 nan 8.300 nan 0.000 0.485 59 V N 0.051 120.026 119.914 0.102 0.000 2.270 59 V HA -0.306 3.814 4.120 0.000 0.000 0.245 59 V C 2.239 178.397 176.094 0.106 0.000 1.043 59 V CA 2.231 64.565 62.300 0.057 0.000 1.014 59 V CB -0.584 31.234 31.823 -0.009 0.000 0.645 59 V HN 0.349 nan 8.190 nan 0.000 0.447 60 E N -0.848 119.441 120.200 0.148 0.000 2.187 60 E HA -0.305 4.045 4.350 0.000 0.000 0.199 60 E C 2.065 178.715 176.600 0.082 0.000 1.004 60 E CA 1.814 58.328 56.400 0.191 0.000 0.813 60 E CB -0.166 29.576 29.700 0.070 0.000 0.736 60 E HN 0.757 nan 8.360 nan 0.000 0.468 61 H N -0.889 118.089 119.070 -0.154 0.000 2.403 61 H HA 0.020 4.576 4.556 0.000 0.000 0.298 61 H C 1.659 176.948 175.328 -0.065 0.000 1.059 61 H CA 0.680 56.639 56.048 -0.149 0.000 1.363 61 H CB 0.336 29.958 29.762 -0.232 0.000 1.410 61 H HN 0.164 nan 8.280 nan 0.000 0.528 62 L N 0.430 121.700 121.223 0.079 0.000 2.653 62 L HA 0.178 4.518 4.340 0.000 0.000 0.231 62 L C 2.009 178.793 176.870 -0.143 0.000 1.153 62 L CA -0.202 54.642 54.840 0.007 0.000 0.933 62 L CB 0.353 42.444 42.059 0.053 0.000 1.175 62 L HN 0.189 nan 8.230 nan 0.000 0.473 63 A N -0.669 121.947 122.820 -0.340 0.000 2.206 63 A HA 0.051 4.371 4.320 0.000 0.000 0.211 63 A C 1.530 178.671 177.584 -0.738 0.000 1.158 63 A CA 0.943 52.586 52.037 -0.657 0.000 0.761 63 A CB -0.345 18.065 19.000 -0.984 0.000 0.801 63 A HN 0.463 nan 8.150 nan 0.000 0.473 64 F N -1.137 118.794 119.950 -0.031 0.000 2.746 64 F HA 0.184 4.711 4.527 0.000 0.000 0.313 64 F C 0.890 176.817 175.800 0.213 0.000 1.095 64 F CA -0.351 57.735 58.000 0.143 0.000 1.224 64 F CB 0.656 39.605 39.000 -0.084 0.000 1.060 64 F HN -0.150 nan 8.300 nan 0.000 0.584 65 K N 1.875 122.391 120.400 0.194 0.000 2.968 65 K HA 0.384 4.704 4.320 0.000 0.000 0.249 65 K C 0.684 177.353 176.600 0.116 0.000 1.062 65 K CA 0.357 56.730 56.287 0.143 0.000 1.215 65 K CB -0.792 31.749 32.500 0.068 0.000 1.097 65 K HN 0.345 nan 8.250 nan 0.000 0.462 66 G N 0.451 109.359 108.800 0.180 0.000 2.661 66 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 66 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 66 G C -0.444 174.319 174.900 -0.229 0.000 1.298 66 G CA -0.466 44.632 45.100 -0.003 0.000 0.855 66 G HN 0.396 nan 8.290 nan 0.000 0.560 67 T N -2.799 111.609 114.554 -0.244 0.000 2.812 67 T HA 0.713 5.064 4.350 0.000 0.000 0.294 67 T C 1.098 175.724 174.700 -0.124 0.000 1.159 67 T CA 0.162 62.124 62.100 -0.230 0.000 1.008 67 T CB 1.924 70.600 68.868 -0.319 0.000 1.289 67 T HN 0.695 nan 8.240 nan 0.000 0.514 68 K N 0.194 120.537 120.400 -0.096 0.000 2.057 68 K HA -0.070 4.250 4.320 0.000 0.000 0.207 68 K C 2.207 178.780 176.600 -0.046 0.000 1.049 68 K CA 1.435 57.687 56.287 -0.059 0.000 0.931 68 K CB -0.199 32.272 32.500 -0.048 0.000 0.714 68 K HN 0.618 nan 8.250 nan 0.000 0.440 69 K N 1.319 121.688 120.400 -0.052 0.000 2.057 69 K HA -0.148 4.172 4.320 0.000 0.000 0.207 69 K C 0.305 176.895 176.600 -0.017 0.000 1.049 69 K CA 1.120 57.389 56.287 -0.030 0.000 0.931 69 K CB 0.233 32.718 32.500 -0.025 0.000 0.714 69 K HN 0.059 nan 8.250 nan 0.000 0.440 70 R N 0.218 120.700 120.500 -0.030 0.000 2.695 70 R HA 0.303 4.643 4.340 0.000 0.000 0.288 70 R C -3.055 173.260 176.300 0.026 0.000 1.344 70 R CA -1.757 54.353 56.100 0.018 0.000 1.005 70 R CB 1.311 31.652 30.300 0.068 0.000 1.233 70 R HN -0.092 nan 8.270 nan 0.000 0.442 71 P HA -0.102 nan 4.420 nan 0.000 0.272 71 P C 0.945 178.313 177.300 0.114 0.000 1.248 71 P CA -0.315 62.811 63.100 0.044 0.000 0.799 71 P CB 0.742 32.459 31.700 0.028 0.000 0.997 72 C N 1.448 120.815 119.300 0.111 0.000 2.243 72 C HA -0.333 4.127 4.460 0.000 0.000 0.264 72 C C 2.942 178.008 174.990 0.127 0.000 1.110 72 C CA 3.273 62.375 59.018 0.141 0.000 1.798 72 C CB -1.890 25.898 27.740 0.080 0.000 1.843 72 C HN 0.723 nan 8.230 nan 0.000 0.403 73 A N 0.297 123.161 122.820 0.073 0.000 1.882 73 A HA -0.182 4.138 4.320 0.000 0.000 0.220 73 A C 2.487 180.107 177.584 0.061 0.000 1.253 73 A CA 4.014 56.080 52.037 0.049 0.000 0.664 73 A CB -1.599 17.422 19.000 0.034 0.000 0.838 73 A HN 1.327 nan 8.150 nan 0.000 0.460 74 A N -1.742 121.128 122.820 0.083 0.000 1.877 74 A HA -0.008 4.312 4.320 0.000 0.000 0.216 74 A C 2.079 179.755 177.584 0.152 0.000 1.186 74 A CA 1.882 53.976 52.037 0.094 0.000 0.620 74 A CB -0.781 18.272 19.000 0.089 0.000 0.822 74 A HN 0.773 nan 8.150 nan 0.000 0.443 75 F N 1.165 121.129 119.950 0.022 0.000 2.046 75 F HA -0.186 4.341 4.527 0.000 0.000 0.297 75 F C 2.250 178.074 175.800 0.040 0.000 1.123 75 F CA 2.135 60.158 58.000 0.039 0.000 1.199 75 F CB -0.848 38.180 39.000 0.048 0.000 0.972 75 F HN 0.405 nan 8.300 nan 0.000 0.474 76 E N 0.263 120.398 120.200 -0.110 0.000 2.033 76 E HA -0.320 4.030 4.350 0.000 0.000 0.199 76 E C 2.297 178.805 176.600 -0.153 0.000 1.011 76 E CA 1.755 58.012 56.400 -0.238 0.000 0.815 76 E CB -0.473 29.158 29.700 -0.116 0.000 0.755 76 E HN 0.406 nan 8.360 nan 0.000 0.451 77 K N 1.216 121.581 120.400 -0.058 0.000 2.034 77 K HA -0.302 4.018 4.320 0.000 0.000 0.214 77 K C 2.180 178.759 176.600 -0.035 0.000 1.051 77 K CA 2.072 58.338 56.287 -0.035 0.000 0.931 77 K CB -0.162 32.337 32.500 -0.002 0.000 0.715 77 K HN 0.067 nan 8.250 nan 0.000 0.446 78 E N -0.133 120.060 120.200 -0.010 0.000 2.097 78 E HA -0.196 4.154 4.350 0.000 0.000 0.196 78 E C 1.807 178.388 176.600 -0.030 0.000 1.000 78 E CA 1.806 58.210 56.400 0.007 0.000 0.804 78 E CB 0.122 29.867 29.700 0.076 0.000 0.740 78 E HN 0.269 nan 8.360 nan 0.000 0.454 79 V N 0.898 120.750 119.914 -0.103 0.000 2.302 79 V HA -0.178 3.942 4.120 0.000 0.000 0.243 79 V C 2.075 178.122 176.094 -0.078 0.000 1.036 79 V CA 1.915 64.148 62.300 -0.112 0.000 1.020 79 V CB -0.681 31.009 31.823 -0.223 0.000 0.657 79 V HN 0.246 nan 8.190 nan 0.000 0.453 80 E N 1.788 121.930 120.200 -0.097 0.000 2.033 80 E HA -0.252 4.098 4.350 0.000 0.000 0.199 80 E C 2.268 178.850 176.600 -0.031 0.000 1.011 80 E CA 1.999 58.362 56.400 -0.062 0.000 0.815 80 E CB -0.507 29.149 29.700 -0.073 0.000 0.755 80 E HN 0.703 nan 8.360 nan 0.000 0.451 81 S N 1.187 116.868 115.700 -0.032 0.000 2.481 81 S HA -0.217 4.253 4.470 0.000 0.000 0.253 81 S C 1.886 176.478 174.600 -0.013 0.000 0.998 81 S CA 1.681 59.870 58.200 -0.019 0.000 0.972 81 S CB -0.631 62.560 63.200 -0.015 0.000 0.751 81 S HN 0.432 nan 8.310 nan 0.000 0.515 82 M N -2.062 117.530 119.600 -0.014 0.000 2.347 82 M HA 0.579 5.059 4.480 0.000 0.000 0.302 82 M C 1.270 177.563 176.300 -0.012 0.000 1.051 82 M CA 0.313 55.605 55.300 -0.013 0.000 0.988 82 M CB 0.346 32.936 32.600 -0.016 0.000 1.475 82 M HN 0.296 nan 8.290 nan 0.000 0.530 83 G N 1.513 110.314 108.800 0.001 0.000 2.162 83 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 83 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 83 G C 0.266 175.181 174.900 0.025 0.000 0.976 83 G CA 0.248 45.357 45.100 0.016 0.000 0.655 83 G HN 0.965 nan 8.290 nan 0.000 0.533 84 A N -0.271 122.563 122.820 0.023 0.000 2.313 84 A HA 0.674 4.994 4.320 0.000 0.000 0.261 84 A C 0.099 177.794 177.584 0.186 0.000 1.090 84 A CA -0.015 52.035 52.037 0.021 0.000 0.807 84 A CB 0.386 19.373 19.000 -0.022 0.000 1.055 84 A HN 0.623 nan 8.150 nan 0.000 0.492 85 H N 0.124 119.164 119.070 -0.050 0.000 2.762 85 H HA 0.328 4.884 4.556 -0.000 0.000 0.310 85 H C -1.729 173.569 175.328 -0.051 0.000 1.004 85 H CA -0.434 55.585 56.048 -0.048 0.000 1.267 85 H CB 1.204 30.962 29.762 -0.007 0.000 1.437 85 H HN 0.527 nan 8.280 nan 0.000 0.498 86 F N 4.098 123.930 119.950 -0.196 0.000 2.385 86 F HA 0.295 4.822 4.527 -0.000 0.000 0.360 86 F C -0.338 175.133 175.800 -0.548 0.000 1.122 86 F CA -0.725 57.078 58.000 -0.329 0.000 1.090 86 F CB 0.513 39.295 39.000 -0.362 0.000 1.150 86 F HN 0.520 nan 8.300 nan 0.000 0.472 87 N N 2.373 121.029 118.700 -0.073 0.000 2.761 87 N HA 0.815 5.555 4.740 0.000 0.000 0.283 87 N C -0.933 174.301 175.510 -0.461 0.000 1.377 87 N CA -0.170 52.648 53.050 -0.386 0.000 0.791 87 N CB 2.328 40.562 38.487 -0.422 0.000 1.540 87 N HN 0.797 nan 8.380 nan 0.000 0.539 88 G N -0.550 108.119 108.800 -0.219 0.000 2.340 88 G HA2 0.416 4.376 3.960 0.000 0.000 0.298 88 G HA3 0.416 4.376 3.960 0.000 0.000 0.298 88 G C -2.127 172.777 174.900 0.006 0.000 1.498 88 G CA -0.515 44.489 45.100 -0.159 0.000 0.847 88 G HN 0.625 nan 8.290 nan 0.000 0.594 89 Y N -2.165 118.076 120.300 -0.097 0.000 2.876 89 Y HA 0.899 5.449 4.550 0.000 0.000 0.317 89 Y C -0.249 175.592 175.900 -0.099 0.000 1.369 89 Y CA -1.131 56.959 58.100 -0.017 0.000 1.101 89 Y CB 1.708 40.229 38.460 0.101 0.000 1.346 89 Y HN 0.978 nan 8.280 nan 0.000 0.505 90 T N 1.431 116.241 114.554 0.428 0.000 4.096 90 T HA 0.454 4.804 4.350 0.000 0.000 0.336 90 T C -1.371 173.494 174.700 0.276 0.000 0.820 90 T CA -0.176 62.095 62.100 0.285 0.000 0.986 90 T CB -0.351 68.627 68.868 0.184 0.000 1.077 90 T HN 1.222 nan 8.240 nan 0.000 0.466 91 S N 3.964 119.834 115.700 0.282 0.000 2.767 91 S HA 0.589 5.059 4.470 0.000 0.000 0.300 91 S C 1.491 176.152 174.600 0.102 0.000 1.123 91 S CA -0.994 57.290 58.200 0.139 0.000 0.992 91 S CB 1.404 64.676 63.200 0.120 0.000 1.138 91 S HN 0.726 nan 8.310 nan 0.000 0.550 92 R N 0.520 121.024 120.500 0.006 0.000 2.153 92 R HA -0.134 4.206 4.340 0.000 0.000 0.252 92 R C 0.907 177.197 176.300 -0.017 0.000 1.158 92 R CA 2.072 58.142 56.100 -0.050 0.000 0.975 92 R CB -0.301 29.895 30.300 -0.174 0.000 0.871 92 R HN 0.737 nan 8.270 nan 0.000 0.450 93 E N -0.669 119.520 120.200 -0.019 0.000 2.812 93 E HA 0.113 4.463 4.350 0.000 0.000 0.211 93 E C -0.768 175.987 176.600 0.259 0.000 0.986 93 E CA -0.082 56.396 56.400 0.130 0.000 1.119 93 E CB 0.980 30.645 29.700 -0.058 0.000 1.046 93 E HN 0.112 nan 8.360 nan 0.000 0.474 94 Q N 0.683 120.637 119.800 0.257 0.000 2.443 94 Q HA 0.165 4.505 4.340 0.000 0.000 0.241 94 Q C -1.506 174.666 176.000 0.287 0.000 0.880 94 Q CA -0.169 55.809 55.803 0.291 0.000 0.974 94 Q CB 1.535 30.496 28.738 0.372 0.000 1.482 94 Q HN -0.015 nan 8.270 nan 0.000 0.448 95 T N 1.325 115.955 114.554 0.126 0.000 2.943 95 T HA 0.949 5.299 4.350 0.000 0.000 0.284 95 T C -0.882 173.569 174.700 -0.415 0.000 1.015 95 T CA -0.262 61.791 62.100 -0.079 0.000 1.042 95 T CB 1.635 70.538 68.868 0.058 0.000 1.055 95 T HN 0.646 nan 8.240 nan 0.000 0.500 96 A N 1.752 124.013 122.820 -0.933 0.000 2.532 96 A HA 0.688 5.008 4.320 0.000 0.000 0.296 96 A C -1.850 175.081 177.584 -1.089 0.000 1.058 96 A CA -0.815 50.559 52.037 -1.103 0.000 0.729 96 A CB 0.861 18.979 19.000 -1.470 0.000 1.285 96 A HN 0.646 nan 8.150 nan 0.000 0.396 97 F N 2.212 121.902 119.950 -0.432 0.000 2.507 97 F HA 0.660 5.187 4.527 0.000 0.000 0.328 97 F C -0.217 175.540 175.800 -0.071 0.000 1.136 97 F CA -0.433 57.550 58.000 -0.027 0.000 0.930 97 F CB 1.633 40.737 39.000 0.174 0.000 1.166 97 F HN 0.654 nan 8.300 nan 0.000 0.436 98 Y N 0.972 121.324 120.300 0.087 0.000 2.581 98 Y HA 0.907 5.457 4.550 -0.000 0.000 0.345 98 Y C -1.505 174.286 175.900 -0.182 0.000 1.036 98 Y CA -1.889 56.108 58.100 -0.172 0.000 1.042 98 Y CB 1.569 39.901 38.460 -0.213 0.000 1.289 98 Y HN 0.397 nan 8.280 nan 0.000 0.471 99 I N 2.039 122.523 120.570 -0.143 0.000 2.647 99 I HA 0.437 4.607 4.170 0.000 0.000 0.295 99 I C -1.081 175.058 176.117 0.037 0.000 1.078 99 I CA -1.210 59.966 61.300 -0.207 0.000 1.048 99 I CB 2.568 40.288 38.000 -0.467 0.000 1.239 99 I HN 0.605 nan 8.210 nan 0.000 0.421 100 K N 4.343 124.777 120.400 0.055 0.000 2.274 100 K HA 0.873 5.193 4.320 0.000 0.000 0.262 100 K C -0.893 175.671 176.600 -0.060 0.000 0.961 100 K CA -0.434 55.872 56.287 0.031 0.000 0.833 100 K CB 2.479 35.003 32.500 0.040 0.000 1.102 100 K HN 0.751 nan 8.250 nan 0.000 0.436 101 A N 2.437 125.221 122.820 -0.060 0.000 2.467 101 A HA 0.453 4.773 4.320 0.000 0.000 0.301 101 A C -1.486 176.066 177.584 -0.053 0.000 1.126 101 A CA -0.933 51.061 52.037 -0.071 0.000 0.632 101 A CB 0.465 19.431 19.000 -0.057 0.000 1.331 101 A HN 0.569 nan 8.150 nan 0.000 0.482 102 L N 0.959 122.154 121.223 -0.047 0.000 2.456 102 L HA 0.198 4.538 4.340 0.000 0.000 0.272 102 L C 1.488 178.343 176.870 -0.025 0.000 1.189 102 L CA -0.197 54.622 54.840 -0.034 0.000 0.846 102 L CB 0.551 42.592 42.059 -0.030 0.000 1.111 102 L HN 0.768 nan 8.230 nan 0.000 0.475 103 S N 0.838 116.527 115.700 -0.018 0.000 2.440 103 S HA -0.190 4.280 4.470 0.000 0.000 0.238 103 S C 1.799 176.391 174.600 -0.014 0.000 1.010 103 S CA 1.261 59.453 58.200 -0.012 0.000 0.972 103 S CB -0.216 62.980 63.200 -0.007 0.000 0.774 103 S HN 0.654 nan 8.310 nan 0.000 0.501 104 K N 1.660 122.051 120.400 -0.015 0.000 1.991 104 K HA -0.180 4.140 4.320 0.000 0.000 0.212 104 K C 1.039 177.628 176.600 -0.018 0.000 1.049 104 K CA 1.895 58.173 56.287 -0.015 0.000 0.932 104 K CB -0.238 32.254 32.500 -0.015 0.000 0.717 104 K HN 0.193 nan 8.250 nan 0.000 0.441 105 D N 1.196 121.582 120.400 -0.023 0.000 2.403 105 D HA -0.176 4.464 4.640 0.000 0.000 0.227 105 D C 1.715 177.993 176.300 -0.036 0.000 0.995 105 D CA 0.370 54.353 54.000 -0.029 0.000 0.928 105 D CB -0.111 40.669 40.800 -0.033 0.000 0.887 105 D HN 0.316 nan 8.370 nan 0.000 0.529 106 M N 1.656 121.239 119.600 -0.029 0.000 2.907 106 M HA -0.227 4.253 4.480 0.000 0.000 0.263 106 M C -1.185 175.087 176.300 -0.046 0.000 1.036 106 M CA 2.361 57.644 55.300 -0.030 0.000 1.047 106 M CB -1.727 30.862 32.600 -0.018 0.000 1.284 106 M HN 0.026 nan 8.290 nan 0.000 0.500 107 P HA -0.190 nan 4.420 nan 0.000 0.205 107 P C 1.298 178.540 177.300 -0.097 0.000 1.203 107 P CA 2.189 65.252 63.100 -0.062 0.000 0.926 107 P CB -0.493 31.186 31.700 -0.034 0.000 0.767 108 K N 0.141 120.499 120.400 -0.071 0.000 2.206 108 K HA -0.213 4.107 4.320 0.000 0.000 0.211 108 K C 1.873 178.405 176.600 -0.114 0.000 1.047 108 K CA 2.358 58.597 56.287 -0.080 0.000 0.933 108 K CB -1.292 31.183 32.500 -0.040 0.000 0.721 108 K HN -0.059 nan 8.250 nan 0.000 0.471 109 V N 0.054 119.907 119.914 -0.101 0.000 2.214 109 V HA -0.323 3.797 4.120 0.000 0.000 0.245 109 V C 2.319 178.315 176.094 -0.164 0.000 1.047 109 V CA 2.086 64.317 62.300 -0.114 0.000 0.998 109 V CB -0.706 31.056 31.823 -0.101 0.000 0.633 109 V HN 0.315 nan 8.190 nan 0.000 0.446 110 V N -0.047 119.758 119.914 -0.182 0.000 2.280 110 V HA -0.457 3.663 4.120 0.000 0.000 0.258 110 V C 2.424 178.282 176.094 -0.393 0.000 1.081 110 V CA 2.692 64.845 62.300 -0.246 0.000 1.070 110 V CB -0.904 30.758 31.823 -0.268 0.000 0.666 110 V HN 0.723 nan 8.190 nan 0.000 0.450 111 E N 0.015 119.890 120.200 -0.542 0.000 2.048 111 E HA -0.268 4.082 4.350 0.000 0.000 0.202 111 E C 2.138 178.558 176.600 -0.301 0.000 1.021 111 E CA 2.278 58.233 56.400 -0.742 0.000 0.825 111 E CB -0.219 29.133 29.700 -0.579 0.000 0.756 111 E HN 0.639 nan 8.360 nan 0.000 0.454 112 L N 0.485 121.631 121.223 -0.129 0.000 1.971 112 L HA -0.275 4.065 4.340 0.000 0.000 0.215 112 L C 2.782 179.714 176.870 0.104 0.000 1.072 112 L CA 1.336 56.221 54.840 0.076 0.000 0.758 112 L CB -0.847 41.311 42.059 0.165 0.000 0.889 112 L HN 0.245 nan 8.230 nan 0.000 0.433 113 L N -0.008 121.225 121.223 0.017 0.000 1.971 113 L HA -0.287 4.053 4.340 0.000 0.000 0.215 113 L C 3.007 179.955 176.870 0.129 0.000 1.072 113 L CA 1.504 56.395 54.840 0.086 0.000 0.758 113 L CB -0.936 41.136 42.059 0.021 0.000 0.889 113 L HN 0.329 nan 8.230 nan 0.000 0.433 114 A N -0.074 122.785 122.820 0.064 0.000 1.903 114 A HA -0.350 3.970 4.320 0.000 0.000 0.219 114 A C 1.967 179.624 177.584 0.122 0.000 1.191 114 A CA 2.429 54.571 52.037 0.174 0.000 0.638 114 A CB -0.855 17.940 19.000 -0.342 0.000 0.823 114 A HN 0.519 nan 8.150 nan 0.000 0.451 115 D N -0.490 119.912 120.400 0.004 0.000 2.087 115 D HA -0.139 4.501 4.640 0.000 0.000 0.192 115 D C 1.912 178.161 176.300 -0.086 0.000 0.993 115 D CA 1.865 55.842 54.000 -0.038 0.000 0.828 115 D CB -0.329 40.415 40.800 -0.094 0.000 0.968 115 D HN 0.164 nan 8.370 nan 0.000 0.448 116 V N 0.898 120.740 119.914 -0.120 0.000 2.250 116 V HA -0.320 3.800 4.120 0.000 0.000 0.250 116 V C 2.799 178.765 176.094 -0.214 0.000 1.060 116 V CA 2.413 64.579 62.300 -0.224 0.000 1.030 116 V CB -1.356 30.364 31.823 -0.172 0.000 0.643 116 V HN 0.361 nan 8.190 nan 0.000 0.445 117 V N -1.069 118.755 119.914 -0.150 0.000 2.255 117 V HA -0.343 3.777 4.120 0.000 0.000 0.247 117 V C 2.161 178.304 176.094 0.081 0.000 1.051 117 V CA 2.417 64.668 62.300 -0.081 0.000 1.018 117 V CB -1.041 30.712 31.823 -0.116 0.000 0.641 117 V HN 0.557 nan 8.190 nan 0.000 0.445 118 Q N 0.796 120.633 119.800 0.063 0.000 1.937 118 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 118 Q C 1.259 177.266 176.000 0.012 0.000 0.977 118 Q CA 1.341 57.182 55.803 0.063 0.000 0.836 118 Q CB -0.158 28.637 28.738 0.096 0.000 0.899 118 Q HN 0.582 nan 8.270 nan 0.000 0.437 119 N N 0.892 119.584 118.700 -0.013 0.000 3.091 119 N HA 0.076 4.816 4.740 0.000 0.000 0.301 119 N C -1.013 174.440 175.510 -0.095 0.000 1.325 119 N CA -0.012 53.011 53.050 -0.046 0.000 1.143 119 N CB -0.084 38.380 38.487 -0.039 0.000 1.450 119 N HN 0.218 nan 8.380 nan 0.000 0.542 120 C N 0.570 119.809 119.300 -0.101 0.000 2.632 120 C HA 0.377 4.837 4.460 0.000 0.000 0.415 120 C C 2.129 177.048 174.990 -0.118 0.000 1.332 120 C CA -0.481 58.450 59.018 -0.145 0.000 1.874 120 C CB -0.526 27.130 27.740 -0.142 0.000 2.596 120 C HN 0.677 nan 8.230 nan 0.000 0.590 121 A N 5.157 127.900 122.820 -0.128 0.000 1.849 121 A HA -0.039 4.281 4.320 0.000 0.000 0.216 121 A C 1.525 179.065 177.584 -0.073 0.000 1.225 121 A CA 2.137 54.120 52.037 -0.090 0.000 0.653 121 A CB -0.921 18.032 19.000 -0.077 0.000 0.844 121 A HN 1.523 nan 8.150 nan 0.000 0.453 122 L N -1.884 119.297 121.223 -0.070 0.000 3.754 122 L HA -0.143 4.197 4.340 0.000 0.000 0.410 122 L C -0.077 176.761 176.870 -0.053 0.000 1.230 122 L CA 0.128 54.928 54.840 -0.067 0.000 0.901 122 L CB -2.048 39.961 42.059 -0.083 0.000 1.982 122 L HN 0.652 nan 8.230 nan 0.000 0.822 123 E N 1.366 121.545 120.200 -0.035 0.000 2.383 123 E HA -0.047 4.303 4.350 0.000 0.000 0.257 123 E C 1.249 177.837 176.600 -0.020 0.000 1.079 123 E CA 0.513 56.898 56.400 -0.024 0.000 0.934 123 E CB 0.671 30.364 29.700 -0.012 0.000 0.978 123 E HN 0.322 nan 8.360 nan 0.000 0.462 124 E N 2.573 122.756 120.200 -0.028 0.000 2.273 124 E HA -0.264 4.086 4.350 0.000 0.000 0.198 124 E C 1.026 177.624 176.600 -0.004 0.000 1.002 124 E CA 1.390 57.775 56.400 -0.026 0.000 0.828 124 E CB 0.133 29.816 29.700 -0.029 0.000 0.747 124 E HN 0.632 nan 8.360 nan 0.000 0.491 125 S N -0.156 115.545 115.700 0.001 0.000 2.428 125 S HA -0.154 4.316 4.470 0.000 0.000 0.230 125 S C 1.899 176.513 174.600 0.023 0.000 1.014 125 S CA 0.881 59.087 58.200 0.011 0.000 0.957 125 S CB 0.019 63.224 63.200 0.008 0.000 0.784 125 S HN 0.140 nan 8.310 nan 0.000 0.499 126 Q N 1.165 120.981 119.800 0.026 0.000 2.269 126 Q HA 0.301 4.641 4.340 0.000 0.000 0.201 126 Q C 1.735 177.783 176.000 0.080 0.000 0.946 126 Q CA 0.822 56.651 55.803 0.043 0.000 0.877 126 Q CB -0.481 28.278 28.738 0.036 0.000 0.963 126 Q HN 0.661 nan 8.270 nan 0.000 0.472 127 I N 0.500 121.117 120.570 0.078 0.000 2.133 127 I HA -0.227 3.943 4.170 0.000 0.000 0.238 127 I C 1.633 177.864 176.117 0.191 0.000 1.074 127 I CA 1.095 62.483 61.300 0.147 0.000 1.342 127 I CB -0.256 37.748 38.000 0.005 0.000 1.053 127 I HN 0.163 nan 8.210 nan 0.000 0.404 128 E N 0.865 121.130 120.200 0.109 0.000 2.393 128 E HA -0.238 4.112 4.350 0.000 0.000 0.201 128 E C 1.816 178.469 176.600 0.088 0.000 1.025 128 E CA 0.901 57.362 56.400 0.101 0.000 0.856 128 E CB -0.329 29.407 29.700 0.059 0.000 0.771 128 E HN 0.409 nan 8.360 nan 0.000 0.526 129 K N 0.617 121.068 120.400 0.085 0.000 2.168 129 K HA -0.037 4.283 4.320 0.000 0.000 0.201 129 K C 1.413 178.046 176.600 0.056 0.000 1.049 129 K CA 0.454 56.775 56.287 0.055 0.000 0.974 129 K CB 0.416 32.941 32.500 0.041 0.000 0.792 129 K HN -0.065 nan 8.250 nan 0.000 0.463 130 E N 0.741 121.003 120.200 0.104 0.000 2.482 130 E HA -0.088 4.262 4.350 0.000 0.000 0.196 130 E C 1.830 178.401 176.600 -0.049 0.000 1.047 130 E CA 0.304 56.748 56.400 0.074 0.000 0.869 130 E CB 0.164 29.984 29.700 0.200 0.000 0.836 130 E HN 0.234 nan 8.360 nan 0.000 0.520 131 R N 0.116 120.649 120.500 0.056 0.000 2.055 131 R HA -0.040 4.300 4.340 0.000 0.000 0.226 131 R C 2.326 178.593 176.300 -0.054 0.000 1.135 131 R CA 1.256 57.354 56.100 -0.003 0.000 0.959 131 R CB -0.410 29.985 30.300 0.159 0.000 0.854 131 R HN 0.165 nan 8.270 nan 0.000 0.431 132 G N 0.152 108.947 108.800 -0.008 0.000 2.462 132 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 132 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 132 G C 1.355 176.239 174.900 -0.026 0.000 1.121 132 G CA 0.814 45.905 45.100 -0.015 0.000 0.758 132 G HN 0.193 nan 8.290 nan 0.000 0.559 133 V N 1.133 121.030 119.914 -0.029 0.000 2.216 133 V HA -0.162 3.958 4.120 0.000 0.000 0.243 133 V C 2.748 178.845 176.094 0.005 0.000 1.044 133 V CA 1.699 63.990 62.300 -0.015 0.000 0.995 133 V CB -0.535 31.276 31.823 -0.020 0.000 0.633 133 V HN 0.379 nan 8.190 nan 0.000 0.446 134 I N -0.422 120.130 120.570 -0.029 0.000 2.087 134 I HA -0.368 3.802 4.170 0.000 0.000 0.240 134 I C 2.447 178.537 176.117 -0.045 0.000 1.054 134 I CA 1.952 63.209 61.300 -0.071 0.000 1.311 134 I CB -0.491 37.298 38.000 -0.352 0.000 1.024 134 I HN 0.286 nan 8.210 nan 0.000 0.402 135 L N 0.011 121.186 121.223 -0.079 0.000 2.230 135 L HA -0.319 4.021 4.340 0.000 0.000 0.217 135 L C 2.664 179.518 176.870 -0.027 0.000 1.090 135 L CA 1.348 56.157 54.840 -0.051 0.000 0.771 135 L CB -0.410 41.621 42.059 -0.048 0.000 0.892 135 L HN 0.460 nan 8.230 nan 0.000 0.438 136 Q N -0.650 119.142 119.800 -0.014 0.000 2.134 136 Q HA -0.096 4.244 4.340 0.000 0.000 0.195 136 Q C 1.991 177.995 176.000 0.005 0.000 0.958 136 Q CA 0.880 56.680 55.803 -0.005 0.000 0.840 136 Q CB -0.025 28.711 28.738 -0.004 0.000 0.918 136 Q HN 0.558 nan 8.270 nan 0.000 0.467 137 E N 0.746 120.964 120.200 0.031 0.000 2.219 137 E HA -0.178 4.172 4.350 0.000 0.000 0.198 137 E C 2.071 178.685 176.600 0.024 0.000 0.998 137 E CA 0.670 57.104 56.400 0.057 0.000 0.818 137 E CB -0.053 29.736 29.700 0.150 0.000 0.741 137 E HN 0.283 nan 8.360 nan 0.000 0.477 138 L N 0.739 121.961 121.223 -0.001 0.000 1.982 138 L HA -0.150 4.191 4.340 0.000 0.000 0.206 138 L C 2.331 179.180 176.870 -0.035 0.000 1.078 138 L CA 1.199 56.019 54.840 -0.034 0.000 0.749 138 L CB -0.412 41.620 42.059 -0.044 0.000 0.894 138 L HN -0.011 nan 8.230 nan 0.000 0.436 139 K N 0.015 120.399 120.400 -0.027 0.000 2.366 139 K HA -0.230 4.090 4.320 0.000 0.000 0.202 139 K C 1.786 178.372 176.600 -0.024 0.000 1.045 139 K CA 1.409 57.681 56.287 -0.024 0.000 0.934 139 K CB -0.067 32.423 32.500 -0.017 0.000 0.746 139 K HN 0.433 nan 8.250 nan 0.000 0.470 140 E N -0.129 120.059 120.200 -0.020 0.000 2.201 140 E HA 0.064 4.414 4.350 0.000 0.000 0.193 140 E C 1.743 178.325 176.600 -0.031 0.000 0.957 140 E CA 0.339 56.728 56.400 -0.019 0.000 0.858 140 E CB 0.187 29.882 29.700 -0.007 0.000 0.816 140 E HN 0.213 nan 8.360 nan 0.000 0.475 141 M N 0.767 120.344 119.600 -0.037 0.000 2.476 141 M HA -0.077 4.403 4.480 0.000 0.000 0.262 141 M C 0.970 177.219 176.300 -0.086 0.000 1.079 141 M CA 0.787 56.051 55.300 -0.060 0.000 1.104 141 M CB 0.162 32.720 32.600 -0.069 0.000 1.409 141 M HN -0.075 nan 8.290 nan 0.000 0.467 142 D N 0.631 120.986 120.400 -0.076 0.000 2.338 142 D HA -0.035 4.605 4.640 0.000 0.000 0.239 142 D C 0.513 176.765 176.300 -0.080 0.000 1.095 142 D CA 0.650 54.597 54.000 -0.088 0.000 0.888 142 D CB 0.103 40.864 40.800 -0.064 0.000 0.899 142 D HN 0.169 nan 8.370 nan 0.000 0.525 143 N N 0.199 118.855 118.700 -0.073 0.000 2.232 143 N HA 0.007 4.747 4.740 0.000 0.000 0.240 143 N C -0.855 174.614 175.510 -0.069 0.000 1.307 143 N CA -0.082 52.931 53.050 -0.061 0.000 0.859 143 N CB 0.922 39.388 38.487 -0.035 0.000 1.260 143 N HN 0.048 nan 8.380 nan 0.000 0.501 144 D N 1.581 121.923 120.400 -0.095 0.000 2.590 144 D HA 0.182 4.822 4.640 0.000 0.000 0.280 144 D C 1.604 177.805 176.300 -0.166 0.000 1.197 144 D CA -0.361 53.581 54.000 -0.096 0.000 0.967 144 D CB 0.392 41.142 40.800 -0.082 0.000 0.987 144 D HN -0.187 nan 8.370 nan 0.000 0.508 145 M N 0.275 119.723 119.600 -0.253 0.000 2.124 145 M HA -0.212 4.268 4.480 0.000 0.000 0.253 145 M C 1.833 177.850 176.300 -0.472 0.000 1.077 145 M CA 1.526 56.505 55.300 -0.533 0.000 1.085 145 M CB -1.867 30.033 32.600 -1.167 0.000 1.320 145 M HN 0.246 nan 8.290 nan 0.000 0.404 146 T N 0.951 115.374 114.554 -0.219 0.000 2.721 146 T HA -0.180 4.170 4.350 0.000 0.000 0.268 146 T C 1.777 176.415 174.700 -0.104 0.000 1.038 146 T CA 1.773 63.877 62.100 0.008 0.000 1.145 146 T CB -0.317 68.603 68.868 0.086 0.000 0.858 146 T HN 0.374 nan 8.240 nan 0.000 0.459 147 N N 0.440 119.051 118.700 -0.147 0.000 2.245 147 N HA 0.038 4.778 4.740 0.000 0.000 0.185 147 N C 2.164 177.595 175.510 -0.130 0.000 1.036 147 N CA 0.777 53.740 53.050 -0.144 0.000 0.857 147 N CB -0.652 37.730 38.487 -0.174 0.000 1.015 147 N HN 0.173 nan 8.380 nan 0.000 0.436 148 V N 1.796 121.578 119.914 -0.220 0.000 2.353 148 V HA -0.321 3.799 4.120 0.000 0.000 0.260 148 V C 2.223 178.099 176.094 -0.364 0.000 1.091 148 V CA 2.037 64.118 62.300 -0.365 0.000 1.088 148 V CB -1.190 30.414 31.823 -0.365 0.000 0.672 148 V HN 0.371 nan 8.190 nan 0.000 0.455 149 T N -0.424 114.041 114.554 -0.148 0.000 2.590 149 T HA -0.119 4.231 4.350 0.000 0.000 0.257 149 T C 1.576 176.301 174.700 0.042 0.000 1.080 149 T CA 1.786 63.882 62.100 -0.006 0.000 1.180 149 T CB -0.426 68.465 68.868 0.038 0.000 0.865 149 T HN 0.327 nan 8.240 nan 0.000 0.403 150 F N 2.107 121.969 119.950 -0.148 0.000 2.111 150 F HA -0.223 4.304 4.527 0.000 0.000 0.300 150 F C 2.382 178.219 175.800 0.061 0.000 1.088 150 F CA 1.452 59.404 58.000 -0.079 0.000 1.243 150 F CB -0.674 38.226 39.000 -0.168 0.000 0.996 150 F HN 0.201 nan 8.300 nan 0.000 0.483 151 D N -0.978 119.505 120.400 0.138 0.000 2.077 151 D HA -0.233 4.407 4.640 0.000 0.000 0.193 151 D C 2.395 178.821 176.300 0.209 0.000 0.989 151 D CA 1.646 55.694 54.000 0.080 0.000 0.831 151 D CB -1.014 39.739 40.800 -0.079 0.000 0.979 151 D HN 0.354 nan 8.370 nan 0.000 0.449 152 Y N 0.433 120.766 120.300 0.056 0.000 2.139 152 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 152 Y C 2.531 178.448 175.900 0.029 0.000 1.179 152 Y CA 0.066 58.185 58.100 0.032 0.000 1.161 152 Y CB -0.154 38.308 38.460 0.004 0.000 0.970 152 Y HN -0.011 nan 8.280 nan 0.000 0.511 153 L N -0.055 121.278 121.223 0.183 0.000 1.989 153 L HA -0.272 4.068 4.340 0.000 0.000 0.211 153 L C 2.010 178.913 176.870 0.055 0.000 1.071 153 L CA 2.041 56.904 54.840 0.038 0.000 0.749 153 L CB -0.861 41.128 42.059 -0.117 0.000 0.890 153 L HN 0.127 nan 8.230 nan 0.000 0.431 154 H N -0.270 118.857 119.070 0.095 0.000 2.290 154 H HA -0.032 4.524 4.556 0.000 0.000 0.298 154 H C 2.167 177.623 175.328 0.214 0.000 1.087 154 H CA 1.769 57.956 56.048 0.232 0.000 1.291 154 H CB -0.591 29.356 29.762 0.307 0.000 1.369 154 H HN 0.509 nan 8.280 nan 0.000 0.492 155 A N -0.995 122.005 122.820 0.301 0.000 2.194 155 A HA -0.195 4.125 4.320 0.000 0.000 0.220 155 A C 2.238 179.873 177.584 0.085 0.000 1.162 155 A CA 2.208 54.364 52.037 0.199 0.000 0.674 155 A CB -0.522 18.596 19.000 0.196 0.000 0.789 155 A HN 0.498 nan 8.150 nan 0.000 0.470 156 T N -2.742 111.818 114.554 0.011 0.000 2.987 156 T HA 0.384 4.734 4.350 0.000 0.000 0.248 156 T C 1.948 176.507 174.700 -0.235 0.000 0.997 156 T CA 0.970 63.011 62.100 -0.099 0.000 1.013 156 T CB -0.240 68.556 68.868 -0.118 0.000 1.077 156 T HN 0.473 nan 8.240 nan 0.000 0.483 157 A N 0.100 122.738 122.820 -0.304 0.000 1.940 157 A HA 0.093 4.413 4.320 0.000 0.000 0.219 157 A C 1.647 178.735 177.584 -0.826 0.000 1.176 157 A CA 1.548 53.177 52.037 -0.680 0.000 0.631 157 A CB -0.669 17.931 19.000 -0.667 0.000 0.814 157 A HN 0.615 nan 8.150 nan 0.000 0.446 158 F N -0.868 119.051 119.950 -0.052 0.000 2.637 158 F HA 0.131 4.658 4.527 -0.000 0.000 0.284 158 F C 0.656 176.452 175.800 -0.005 0.000 1.105 158 F CA 0.239 58.248 58.000 0.015 0.000 1.356 158 F CB -0.098 38.968 39.000 0.109 0.000 1.096 158 F HN 0.322 nan 8.300 nan 0.000 0.616 159 Q N 1.189 121.075 119.800 0.144 0.000 3.160 159 Q HA -0.167 4.173 4.340 0.000 0.000 0.099 159 Q C 0.701 176.746 176.000 0.075 0.000 1.671 159 Q CA 0.719 56.565 55.803 0.072 0.000 0.304 159 Q CB -1.328 27.402 28.738 -0.014 0.000 0.675 159 Q HN 0.722 nan 8.270 nan 0.000 0.353 160 G N 1.683 110.527 108.800 0.074 0.000 2.136 160 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 160 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 160 G C 0.093 175.039 174.900 0.076 0.000 0.989 160 G CA 0.394 45.530 45.100 0.061 0.000 0.682 160 G HN 1.635 nan 8.290 nan 0.000 0.522 161 T N -4.103 110.513 114.554 0.103 0.000 2.864 161 T HA 0.818 5.168 4.350 0.000 0.000 0.299 161 T C 1.327 176.067 174.700 0.066 0.000 1.166 161 T CA 0.249 62.403 62.100 0.088 0.000 1.007 161 T CB 1.553 70.496 68.868 0.124 0.000 1.219 161 T HN 1.387 nan 8.240 nan 0.000 0.506 162 A N 0.627 123.459 122.820 0.019 0.000 1.917 162 A HA 0.012 4.332 4.320 0.000 0.000 0.219 162 A C 2.143 179.727 177.584 0.001 0.000 1.182 162 A CA 1.510 53.547 52.037 0.000 0.000 0.633 162 A CB -1.220 17.753 19.000 -0.045 0.000 0.819 162 A HN 0.835 nan 8.150 nan 0.000 0.448 163 L N -0.947 120.242 121.223 -0.056 0.000 2.265 163 L HA -0.151 4.189 4.340 0.000 0.000 0.215 163 L C 2.506 179.502 176.870 0.210 0.000 1.117 163 L CA 0.683 55.494 54.840 -0.048 0.000 0.782 163 L CB -0.394 41.310 42.059 -0.592 0.000 0.914 163 L HN 0.440 nan 8.230 nan 0.000 0.441 164 A N -0.147 122.813 122.820 0.232 0.000 2.291 164 A HA 0.076 4.396 4.320 0.000 0.000 0.220 164 A C 0.783 178.474 177.584 0.178 0.000 1.262 164 A CA 0.071 52.276 52.037 0.281 0.000 0.867 164 A CB -0.361 18.778 19.000 0.231 0.000 0.888 164 A HN 0.230 nan 8.150 nan 0.000 0.487 165 R N 0.605 121.180 120.500 0.125 0.000 2.532 165 R HA 0.391 4.731 4.340 0.000 0.000 0.295 165 R C -0.199 176.112 176.300 0.020 0.000 0.968 165 R CA -0.201 55.938 56.100 0.065 0.000 0.916 165 R CB 1.289 31.615 30.300 0.043 0.000 1.124 165 R HN 0.395 nan 8.270 nan 0.000 0.463 166 T N -1.266 113.282 114.554 -0.010 0.000 2.926 166 T HA 0.042 4.392 4.350 0.000 0.000 0.307 166 T C 1.386 176.017 174.700 -0.114 0.000 1.059 166 T CA -0.727 61.327 62.100 -0.076 0.000 1.122 166 T CB 0.881 69.695 68.868 -0.089 0.000 0.972 166 T HN 0.273 nan 8.240 nan 0.000 0.545 167 V N 1.268 121.075 119.914 -0.178 0.000 3.306 167 V HA 0.026 4.146 4.120 0.000 0.000 0.264 167 V C 1.928 177.804 176.094 -0.364 0.000 1.149 167 V CA 0.972 63.151 62.300 -0.201 0.000 1.143 167 V CB -1.013 30.700 31.823 -0.185 0.000 0.767 167 V HN 0.810 nan 8.190 nan 0.000 0.476 168 E N 0.491 120.433 120.200 -0.430 0.000 2.447 168 E HA 0.380 4.730 4.350 0.000 0.000 0.195 168 E C 1.223 177.698 176.600 -0.210 0.000 1.028 168 E CA 0.613 56.688 56.400 -0.542 0.000 0.876 168 E CB 0.217 29.616 29.700 -0.502 0.000 0.885 168 E HN 0.564 nan 8.360 nan 0.000 0.500 169 G N 0.365 109.084 108.800 -0.136 0.000 2.860 169 G HA2 -0.265 3.695 3.960 0.000 0.000 0.553 169 G HA3 -0.265 3.695 3.960 0.000 0.000 0.553 169 G C 0.252 175.127 174.900 -0.042 0.000 1.439 169 G CA -0.350 44.717 45.100 -0.055 0.000 0.879 169 G HN 0.114 nan 8.290 nan 0.000 0.545 170 T N -0.546 114.002 114.554 -0.011 0.000 2.680 170 T HA 0.353 4.703 4.350 0.000 0.000 0.314 170 T C 1.837 176.526 174.700 -0.019 0.000 1.045 170 T CA 0.858 62.954 62.100 -0.006 0.000 1.025 170 T CB 0.863 69.740 68.868 0.014 0.000 1.000 170 T HN 0.977 nan 8.240 nan 0.000 0.535 171 T N -0.322 114.220 114.554 -0.020 0.000 3.009 171 T HA -0.019 4.331 4.350 0.000 0.000 0.258 171 T C 1.875 176.541 174.700 -0.058 0.000 1.063 171 T CA 0.581 62.659 62.100 -0.037 0.000 1.139 171 T CB -0.132 68.719 68.868 -0.029 0.000 0.890 171 T HN 0.404 nan 8.240 nan 0.000 0.471 172 E N 1.561 121.737 120.200 -0.040 0.000 2.015 172 E HA -0.069 4.281 4.350 0.000 0.000 0.191 172 E C 2.197 178.752 176.600 -0.075 0.000 0.991 172 E CA 1.047 57.407 56.400 -0.065 0.000 0.802 172 E CB -0.574 29.148 29.700 0.037 0.000 0.759 172 E HN 0.376 nan 8.360 nan 0.000 0.447 173 N N 0.983 119.691 118.700 0.013 0.000 2.049 173 N HA -0.205 4.535 4.740 0.000 0.000 0.198 173 N C 1.851 177.398 175.510 0.063 0.000 1.030 173 N CA 1.070 54.151 53.050 0.052 0.000 0.870 173 N CB -0.526 37.995 38.487 0.056 0.000 1.045 173 N HN 0.066 nan 8.380 nan 0.000 0.434 174 I N 1.252 121.849 120.570 0.045 0.000 2.194 174 I HA -0.258 3.912 4.170 0.000 0.000 0.246 174 I C 1.879 178.043 176.117 0.079 0.000 1.093 174 I CA 1.434 62.788 61.300 0.089 0.000 1.355 174 I CB -0.204 37.774 38.000 -0.038 0.000 1.046 174 I HN 0.164 nan 8.210 nan 0.000 0.413 175 K N -0.865 119.474 120.400 -0.102 0.000 2.147 175 K HA -0.127 4.193 4.320 0.000 0.000 0.205 175 K C 1.324 177.774 176.600 -0.250 0.000 1.049 175 K CA 1.175 57.312 56.287 -0.250 0.000 0.936 175 K CB -0.129 32.059 32.500 -0.520 0.000 0.722 175 K HN 0.458 nan 8.250 nan 0.000 0.446 176 H N -0.675 118.440 119.070 0.075 0.000 2.893 176 H HA 0.207 4.763 4.556 0.000 0.000 0.270 176 H C 0.447 175.789 175.328 0.023 0.000 1.095 176 H CA -0.315 55.760 56.048 0.044 0.000 1.186 176 H CB 0.133 29.912 29.762 0.029 0.000 1.562 176 H HN 0.024 nan 8.280 nan 0.000 0.536 177 L N 1.763 123.055 121.223 0.114 0.000 2.492 177 L HA 0.007 4.347 4.340 0.000 0.000 0.280 177 L C 0.300 177.122 176.870 -0.080 0.000 1.240 177 L CA 0.931 55.775 54.840 0.006 0.000 0.831 177 L CB 0.526 42.562 42.059 -0.038 0.000 1.100 177 L HN 0.118 nan 8.230 nan 0.000 0.505 178 T N 1.802 116.286 114.554 -0.117 0.000 2.906 178 T HA 0.250 4.600 4.350 0.000 0.000 0.295 178 T C 0.802 175.402 174.700 -0.167 0.000 1.075 178 T CA -0.790 61.236 62.100 -0.124 0.000 1.005 178 T CB 2.145 70.978 68.868 -0.059 0.000 1.136 178 T HN 0.485 nan 8.240 nan 0.000 0.498 179 R N 1.024 121.435 120.500 -0.149 0.000 2.174 179 R HA -0.212 4.128 4.340 0.000 0.000 0.253 179 R C 2.029 178.261 176.300 -0.113 0.000 1.165 179 R CA 2.125 58.142 56.100 -0.139 0.000 0.984 179 R CB -1.060 29.184 30.300 -0.093 0.000 0.873 179 R HN 0.784 nan 8.270 nan 0.000 0.456 180 A N 1.245 124.013 122.820 -0.088 0.000 1.821 180 A HA -0.217 4.103 4.320 0.000 0.000 0.215 180 A C 1.782 179.328 177.584 -0.064 0.000 1.216 180 A CA 2.083 54.081 52.037 -0.066 0.000 0.615 180 A CB -0.984 17.987 19.000 -0.048 0.000 0.862 180 A HN 0.450 nan 8.150 nan 0.000 0.450 181 D N 0.180 120.546 120.400 -0.057 0.000 2.133 181 D HA -0.184 4.456 4.640 0.000 0.000 0.195 181 D C 1.758 178.035 176.300 -0.039 0.000 0.997 181 D CA 1.385 55.367 54.000 -0.031 0.000 0.840 181 D CB -0.389 40.398 40.800 -0.022 0.000 0.947 181 D HN 0.385 nan 8.370 nan 0.000 0.452 182 L N 0.468 121.621 121.223 -0.117 0.000 2.043 182 L HA -0.255 4.085 4.340 0.000 0.000 0.212 182 L C 2.492 179.313 176.870 -0.081 0.000 1.075 182 L CA 1.353 56.106 54.840 -0.145 0.000 0.752 182 L CB -0.481 41.418 42.059 -0.267 0.000 0.891 182 L HN 0.102 nan 8.230 nan 0.000 0.432 183 A N -0.876 121.893 122.820 -0.085 0.000 1.834 183 A HA -0.309 4.011 4.320 0.000 0.000 0.216 183 A C 2.477 180.026 177.584 -0.057 0.000 1.203 183 A CA 2.236 54.228 52.037 -0.075 0.000 0.621 183 A CB -1.225 17.732 19.000 -0.071 0.000 0.841 183 A HN 0.409 nan 8.150 nan 0.000 0.446 184 S N -1.727 113.949 115.700 -0.040 0.000 2.408 184 S HA -0.337 4.133 4.470 0.000 0.000 0.241 184 S C 1.829 176.419 174.600 -0.017 0.000 1.080 184 S CA 2.424 60.603 58.200 -0.033 0.000 1.109 184 S CB -0.746 62.451 63.200 -0.006 0.000 0.966 184 S HN 0.663 nan 8.310 nan 0.000 0.449 185 Y N 1.991 122.252 120.300 -0.065 0.000 2.030 185 Y HA -0.176 4.374 4.550 0.000 0.000 0.274 185 Y C 2.092 177.890 175.900 -0.170 0.000 1.153 185 Y CA 2.287 60.409 58.100 0.038 0.000 1.115 185 Y CB -0.628 37.801 38.460 -0.051 0.000 0.969 185 Y HN 0.365 nan 8.280 nan 0.000 0.488 186 I N -0.060 120.392 120.570 -0.198 0.000 2.118 186 I HA -0.393 3.777 4.170 0.000 0.000 0.241 186 I C 2.252 178.187 176.117 -0.303 0.000 1.070 186 I CA 1.717 62.696 61.300 -0.535 0.000 1.327 186 I CB -0.817 36.999 38.000 -0.306 0.000 1.034 186 I HN 0.324 nan 8.210 nan 0.000 0.405 187 D N 1.171 121.460 120.400 -0.185 0.000 2.242 187 D HA -0.201 4.439 4.640 0.000 0.000 0.193 187 D C 2.162 178.346 176.300 -0.194 0.000 1.005 187 D CA 2.770 56.682 54.000 -0.146 0.000 0.856 187 D CB -0.342 40.386 40.800 -0.121 0.000 1.001 187 D HN 0.381 nan 8.370 nan 0.000 0.452 188 T N 0.103 114.483 114.554 -0.289 0.000 2.867 188 T HA -0.108 4.242 4.350 0.000 0.000 0.268 188 T C 1.678 176.037 174.700 -0.568 0.000 1.057 188 T CA 1.015 62.857 62.100 -0.429 0.000 1.136 188 T CB -0.143 68.388 68.868 -0.561 0.000 0.874 188 T HN 0.272 nan 8.240 nan 0.000 0.466 189 H N -0.026 118.830 119.070 -0.357 0.000 2.388 189 H HA 0.248 4.804 4.556 0.000 0.000 0.304 189 H C 0.518 175.804 175.328 -0.070 0.000 1.049 189 H CA 0.109 55.924 56.048 -0.388 0.000 1.371 189 H CB -0.257 28.972 29.762 -0.888 0.000 1.436 189 H HN 0.391 nan 8.280 nan 0.000 0.544 190 F N 2.736 122.621 119.950 -0.108 0.000 2.651 190 F HA 0.180 4.707 4.527 0.000 0.000 0.347 190 F C 0.258 176.002 175.800 -0.095 0.000 1.284 190 F CA -0.198 57.755 58.000 -0.079 0.000 1.175 190 F CB -0.083 38.891 39.000 -0.043 0.000 1.542 190 F HN -0.213 nan 8.300 nan 0.000 0.661 191 K N 1.146 121.590 120.400 0.072 0.000 2.397 191 K HA 0.491 4.811 4.320 0.000 0.000 0.253 191 K C 0.636 177.213 176.600 -0.039 0.000 0.932 191 K CA -0.533 55.752 56.287 -0.003 0.000 0.795 191 K CB 2.071 34.556 32.500 -0.026 0.000 1.159 191 K HN 0.410 nan 8.250 nan 0.000 0.424 192 A N 5.428 128.206 122.820 -0.069 0.000 1.865 192 A HA -0.243 4.077 4.320 0.000 0.000 0.244 192 A C -0.458 177.087 177.584 -0.066 0.000 1.984 192 A CA 2.394 54.370 52.037 -0.101 0.000 0.785 192 A CB -1.847 17.113 19.000 -0.066 0.000 0.849 192 A HN 0.714 nan 8.150 nan 0.000 0.501 193 P HA -0.172 nan 4.420 nan 0.000 0.216 193 P C 0.730 178.032 177.300 0.002 0.000 1.150 193 P CA 1.536 64.635 63.100 -0.003 0.000 0.837 193 P CB -0.267 31.441 31.700 0.013 0.000 0.786 194 R N -0.547 119.949 120.500 -0.007 0.000 3.732 194 R HA 0.358 4.698 4.340 0.000 0.000 0.258 194 R C 0.538 176.828 176.300 -0.016 0.000 1.661 194 R CA 0.145 56.244 56.100 -0.001 0.000 1.424 194 R CB -0.578 29.712 30.300 -0.016 0.000 1.308 194 R HN 0.302 nan 8.270 nan 0.000 0.634 195 M N -0.441 119.145 119.600 -0.023 0.000 2.520 195 M HA 0.353 4.833 4.480 0.000 0.000 0.280 195 M C -1.451 174.851 176.300 0.004 0.000 1.232 195 M CA -0.991 54.287 55.300 -0.036 0.000 0.892 195 M CB 3.153 35.669 32.600 -0.140 0.000 1.728 195 M HN -0.248 nan 8.290 nan 0.000 0.475 196 V N 2.574 122.531 119.914 0.071 0.000 2.569 196 V HA 0.406 4.526 4.120 0.000 0.000 0.301 196 V C -1.202 175.012 176.094 0.200 0.000 1.044 196 V CA -0.710 61.664 62.300 0.124 0.000 0.874 196 V CB 1.972 33.886 31.823 0.151 0.000 1.002 196 V HN 0.669 nan 8.190 nan 0.000 0.424 197 L N 5.030 126.352 121.223 0.164 0.000 2.278 197 L HA 0.824 5.164 4.340 0.000 0.000 0.287 197 L C 0.327 177.343 176.870 0.243 0.000 1.072 197 L CA 0.207 55.184 54.840 0.229 0.000 0.819 197 L CB 0.659 42.864 42.059 0.243 0.000 1.176 197 L HN 0.831 nan 8.230 nan 0.000 0.435 198 A N 4.500 127.528 122.820 0.347 0.000 2.365 198 A HA 0.998 5.318 4.320 0.000 0.000 0.318 198 A C -0.907 176.826 177.584 0.248 0.000 1.091 198 A CA 0.022 52.212 52.037 0.255 0.000 0.763 198 A CB 1.472 20.551 19.000 0.131 0.000 1.248 198 A HN 1.165 nan 8.150 nan 0.000 0.442 199 A N 0.270 123.173 122.820 0.138 0.000 2.594 199 A HA 0.949 5.269 4.320 0.000 0.000 0.295 199 A C -0.683 176.939 177.584 0.064 0.000 1.071 199 A CA 0.061 52.166 52.037 0.114 0.000 0.685 199 A CB 1.296 20.355 19.000 0.098 0.000 1.285 199 A HN 2.628 nan 8.150 nan 0.000 0.405 200 A N 0.236 123.085 122.820 0.048 0.000 2.513 200 A HA 0.973 5.293 4.320 0.000 0.000 0.296 200 A C 0.080 177.677 177.584 0.021 0.000 1.052 200 A CA 0.465 52.516 52.037 0.022 0.000 0.714 200 A CB 0.879 19.875 19.000 -0.007 0.000 1.279 200 A HN 2.833 nan 8.150 nan 0.000 0.397 201 G N 0.247 109.056 108.800 0.015 0.000 2.470 201 G HA2 0.503 4.463 3.960 0.000 0.000 0.145 201 G HA3 0.503 4.463 3.960 0.000 0.000 0.145 201 G C 0.264 175.169 174.900 0.009 0.000 1.223 201 G CA 0.224 45.330 45.100 0.010 0.000 1.058 201 G HN 1.790 nan 8.290 nan 0.000 0.469 202 G N 0.690 109.494 108.800 0.007 0.000 3.714 202 G HA2 0.561 4.521 3.960 0.000 0.000 0.276 202 G HA3 0.561 4.521 3.960 0.000 0.000 0.276 202 G C -0.258 174.647 174.900 0.010 0.000 1.058 202 G CA -0.018 45.085 45.100 0.006 0.000 1.700 202 G HN 0.606 nan 8.290 nan 0.000 0.605 203 I N 0.011 120.592 120.570 0.018 0.000 2.619 203 I HA 0.307 4.477 4.170 0.000 0.000 0.292 203 I C -0.210 175.930 176.117 0.037 0.000 1.100 203 I CA -0.923 60.391 61.300 0.022 0.000 1.043 203 I CB 2.519 40.534 38.000 0.024 0.000 1.239 203 I HN 0.155 nan 8.210 nan 0.000 0.420 204 S N 2.843 118.564 115.700 0.035 0.000 2.499 204 S HA 0.199 4.669 4.470 0.000 0.000 0.279 204 S C 1.003 175.651 174.600 0.080 0.000 1.219 204 S CA -0.106 58.127 58.200 0.056 0.000 1.062 204 S CB 0.418 63.641 63.200 0.039 0.000 0.978 204 S HN 0.683 nan 8.310 nan 0.000 0.489 205 H N 4.598 123.674 119.070 0.010 0.000 2.325 205 H HA -0.150 4.406 4.556 0.000 0.000 0.293 205 H C 1.556 176.896 175.328 0.019 0.000 1.106 205 H CA 2.697 58.755 56.048 0.016 0.000 1.247 205 H CB 0.032 29.802 29.762 0.013 0.000 1.359 205 H HN 0.570 nan 8.280 nan 0.000 0.488 206 K N 0.655 121.099 120.400 0.074 0.000 1.975 206 K HA -0.189 4.131 4.320 0.000 0.000 0.225 206 K C 2.276 178.860 176.600 -0.027 0.000 1.050 206 K CA 1.953 58.250 56.287 0.018 0.000 0.992 206 K CB -0.658 31.864 32.500 0.037 0.000 0.738 206 K HN 0.430 nan 8.250 nan 0.000 0.446 207 E N -0.007 120.187 120.200 -0.010 0.000 2.113 207 E HA -0.286 4.064 4.350 0.000 0.000 0.210 207 E C 1.889 178.467 176.600 -0.038 0.000 1.040 207 E CA 1.734 58.124 56.400 -0.017 0.000 0.847 207 E CB -0.309 29.386 29.700 -0.008 0.000 0.755 207 E HN 0.138 nan 8.360 nan 0.000 0.459 208 L N 0.619 121.807 121.223 -0.058 0.000 1.932 208 L HA -0.169 4.171 4.340 0.000 0.000 0.217 208 L C 2.402 179.212 176.870 -0.101 0.000 1.077 208 L CA 1.753 56.546 54.840 -0.078 0.000 0.765 208 L CB -1.207 40.794 42.059 -0.095 0.000 0.888 208 L HN 0.068 nan 8.230 nan 0.000 0.433 209 V N 0.555 120.348 119.914 -0.202 0.000 2.311 209 V HA -0.449 3.671 4.120 0.000 0.000 0.259 209 V C 2.343 178.406 176.094 -0.053 0.000 1.086 209 V CA 2.565 64.766 62.300 -0.166 0.000 1.078 209 V CB -0.669 31.018 31.823 -0.227 0.000 0.668 209 V HN 0.703 nan 8.190 nan 0.000 0.452 210 D N 0.078 120.452 120.400 -0.043 0.000 2.077 210 D HA -0.152 4.488 4.640 0.000 0.000 0.193 210 D C 2.253 178.549 176.300 -0.006 0.000 0.989 210 D CA 1.901 55.891 54.000 -0.016 0.000 0.831 210 D CB -0.674 40.118 40.800 -0.014 0.000 0.979 210 D HN 0.576 nan 8.370 nan 0.000 0.449 211 A N 1.338 124.152 122.820 -0.011 0.000 1.971 211 A HA -0.240 4.080 4.320 0.000 0.000 0.222 211 A C 2.323 179.903 177.584 -0.007 0.000 1.182 211 A CA 2.959 55.000 52.037 0.006 0.000 0.649 211 A CB -0.812 18.168 19.000 -0.034 0.000 0.818 211 A HN 0.297 nan 8.150 nan 0.000 0.458 212 A N -0.842 121.962 122.820 -0.026 0.000 1.873 212 A HA -0.140 4.180 4.320 0.000 0.000 0.215 212 A C 2.212 179.847 177.584 0.085 0.000 1.186 212 A CA 1.551 53.594 52.037 0.010 0.000 0.616 212 A CB -0.476 18.641 19.000 0.194 0.000 0.823 212 A HN 0.521 nan 8.150 nan 0.000 0.442 213 R N -0.992 119.549 120.500 0.068 0.000 2.200 213 R HA -0.156 4.184 4.340 0.000 0.000 0.234 213 R C 2.359 178.670 176.300 0.019 0.000 1.127 213 R CA 1.587 57.723 56.100 0.059 0.000 0.989 213 R CB -0.151 30.167 30.300 0.030 0.000 0.869 213 R HN 0.751 nan 8.270 nan 0.000 0.459 214 Q N -1.448 118.342 119.800 -0.017 0.000 2.123 214 Q HA -0.094 4.246 4.340 0.000 0.000 0.196 214 Q C 0.904 176.747 176.000 -0.261 0.000 0.958 214 Q CA 1.185 56.917 55.803 -0.119 0.000 0.841 214 Q CB 0.369 29.037 28.738 -0.117 0.000 0.915 214 Q HN 0.468 nan 8.270 nan 0.000 0.455 215 H N -2.204 116.760 119.070 -0.177 0.000 2.654 215 H HA 0.172 4.728 4.556 0.000 0.000 0.264 215 H C -0.346 174.941 175.328 -0.067 0.000 0.954 215 H CA 0.162 56.083 56.048 -0.211 0.000 1.199 215 H CB 0.594 30.114 29.762 -0.404 0.000 1.446 215 H HN 0.062 nan 8.280 nan 0.000 0.516 216 F N 1.507 121.517 119.950 0.101 0.000 2.611 216 F HA 0.147 4.674 4.527 0.000 0.000 0.321 216 F C 0.979 176.799 175.800 0.033 0.000 1.208 216 F CA -0.611 57.425 58.000 0.060 0.000 1.249 216 F CB 0.617 39.649 39.000 0.053 0.000 1.514 216 F HN 0.180 nan 8.300 nan 0.000 0.561 217 S N -0.706 115.106 115.700 0.187 0.000 2.492 217 S HA 0.069 4.539 4.470 0.000 0.000 0.218 217 S C 1.429 176.083 174.600 0.090 0.000 1.016 217 S CA 0.028 58.287 58.200 0.098 0.000 0.916 217 S CB -0.058 63.165 63.200 0.038 0.000 0.791 217 S HN 0.408 nan 8.310 nan 0.000 0.513 218 G N 2.707 111.571 108.800 0.108 0.000 2.230 218 G HA2 0.341 4.301 3.960 0.000 0.000 0.282 218 G HA3 0.341 4.301 3.960 0.000 0.000 0.282 218 G C -0.074 174.878 174.900 0.086 0.000 0.999 218 G CA -0.179 44.977 45.100 0.093 0.000 1.326 218 G HN 0.327 nan 8.290 nan 0.000 0.397 219 V N 2.560 122.530 119.914 0.094 0.000 2.834 219 V HA 0.393 4.513 4.120 0.000 0.000 0.301 219 V C 0.778 176.959 176.094 0.145 0.000 1.066 219 V CA -0.411 61.933 62.300 0.073 0.000 1.052 219 V CB 1.642 33.463 31.823 -0.004 0.000 1.021 219 V HN 0.879 nan 8.190 nan 0.000 0.480 220 S N 2.674 118.432 115.700 0.096 0.000 2.442 220 S HA 0.568 5.038 4.470 0.000 0.000 0.297 220 S C 0.129 174.816 174.600 0.146 0.000 1.131 220 S CA -0.553 57.738 58.200 0.151 0.000 1.092 220 S CB 1.001 64.247 63.200 0.075 0.000 0.998 220 S HN 0.387 nan 8.310 nan 0.000 0.478 221 F N 2.443 122.386 119.950 -0.012 0.000 2.085 221 F HA 0.052 4.579 4.527 0.000 0.000 0.284 221 F C 2.515 178.317 175.800 0.004 0.000 1.127 221 F CA 1.040 59.038 58.000 -0.003 0.000 1.164 221 F CB -1.333 37.661 39.000 -0.011 0.000 1.035 221 F HN 0.743 nan 8.300 nan 0.000 0.481 222 T N -0.392 114.284 114.554 0.203 0.000 5.309 222 T HA -0.223 4.127 4.350 0.000 0.000 0.457 222 T C 0.665 175.419 174.700 0.090 0.000 0.956 222 T CA 1.469 63.614 62.100 0.074 0.000 0.961 222 T CB -0.668 68.122 68.868 -0.129 0.000 1.240 222 T HN 0.493 nan 8.240 nan 0.000 0.411 223 Y N -2.111 118.219 120.300 0.051 0.000 2.437 223 Y HA 0.542 5.092 4.550 0.000 0.000 0.266 223 Y C 1.962 177.881 175.900 0.033 0.000 1.077 223 Y CA -0.786 57.336 58.100 0.036 0.000 1.235 223 Y CB -0.064 38.413 38.460 0.029 0.000 1.303 223 Y HN 0.328 nan 8.280 nan 0.000 0.536 224 K N 1.522 121.478 120.400 -0.740 0.000 2.097 224 K HA -0.088 4.232 4.320 0.000 0.000 0.205 224 K C 1.022 177.529 176.600 -0.154 0.000 1.050 224 K CA 1.749 57.761 56.287 -0.459 0.000 0.938 224 K CB -0.092 32.103 32.500 -0.508 0.000 0.718 224 K HN 0.547 nan 8.250 nan 0.000 0.442 225 E N 0.723 120.853 120.200 -0.118 0.000 2.516 225 E HA -0.125 4.225 4.350 0.000 0.000 0.199 225 E C 0.433 177.033 176.600 -0.001 0.000 1.069 225 E CA 0.647 57.022 56.400 -0.043 0.000 0.876 225 E CB 0.086 29.779 29.700 -0.013 0.000 0.843 225 E HN 0.278 nan 8.360 nan 0.000 0.530 226 D N 0.204 120.617 120.400 0.022 0.000 2.423 226 D HA 0.094 4.734 4.640 0.000 0.000 0.208 226 D C 0.079 176.419 176.300 0.068 0.000 1.068 226 D CA 0.074 54.108 54.000 0.055 0.000 0.860 226 D CB 0.451 41.305 40.800 0.090 0.000 0.992 226 D HN 0.068 nan 8.370 nan 0.000 0.504 227 A N 1.115 123.976 122.820 0.068 0.000 2.396 227 A HA 0.353 4.673 4.320 0.000 0.000 0.279 227 A C 0.087 177.707 177.584 0.060 0.000 1.165 227 A CA -0.315 51.772 52.037 0.083 0.000 0.824 227 A CB 0.437 19.499 19.000 0.102 0.000 1.100 227 A HN 0.070 nan 8.150 nan 0.000 0.516 228 V N 6.766 126.722 119.914 0.071 0.000 2.387 228 V HA 0.332 4.452 4.120 0.000 0.000 0.260 228 V C -1.719 174.431 176.094 0.093 0.000 1.054 228 V CA -1.880 60.466 62.300 0.077 0.000 0.967 228 V CB 0.648 32.520 31.823 0.082 0.000 1.036 228 V HN 0.858 nan 8.190 nan 0.000 0.481 229 P HA 0.153 nan 4.420 nan 0.000 0.262 229 P C -0.261 177.119 177.300 0.133 0.000 1.199 229 P CA 0.160 63.328 63.100 0.112 0.000 0.763 229 P CB 0.603 32.378 31.700 0.125 0.000 0.790 230 I N 4.076 124.706 120.570 0.099 0.000 2.395 230 I HA 0.141 4.311 4.170 0.000 0.000 0.289 230 I C 0.961 177.116 176.117 0.063 0.000 1.023 230 I CA -0.836 60.515 61.300 0.085 0.000 1.350 230 I CB 0.778 38.821 38.000 0.072 0.000 1.409 230 I HN 0.221 nan 8.210 nan 0.000 0.507 231 L N 8.542 129.784 121.223 0.032 0.000 2.371 231 L HA 0.301 4.641 4.340 0.000 0.000 0.272 231 L C -1.752 175.114 176.870 -0.007 0.000 1.124 231 L CA -1.605 53.221 54.840 -0.023 0.000 0.816 231 L CB 0.421 42.396 42.059 -0.139 0.000 1.129 231 L HN 0.429 nan 8.230 nan 0.000 0.448 232 P HA 0.114 nan 4.420 nan 0.000 0.276 232 P C -0.787 176.516 177.300 0.006 0.000 1.264 232 P CA -0.582 62.525 63.100 0.012 0.000 0.769 232 P CB 0.489 32.200 31.700 0.017 0.000 0.840 233 R N 2.810 123.325 120.500 0.025 0.000 2.811 233 R HA 0.185 4.525 4.340 0.000 0.000 0.265 233 R C -0.876 175.454 176.300 0.049 0.000 1.026 233 R CA -0.151 55.971 56.100 0.036 0.000 1.142 233 R CB -0.186 30.150 30.300 0.061 0.000 1.027 233 R HN 0.364 nan 8.270 nan 0.000 0.465 234 C N 2.126 121.464 119.300 0.063 0.000 2.319 234 C HA 0.392 4.852 4.460 0.000 0.000 0.335 234 C C 0.446 175.588 174.990 0.253 0.000 1.274 234 C CA -0.732 58.354 59.018 0.114 0.000 1.806 234 C CB 0.736 28.469 27.740 -0.012 0.000 2.329 234 C HN 0.859 nan 8.230 nan 0.000 0.524 235 R N 2.570 123.215 120.500 0.242 0.000 2.267 235 R HA 0.282 4.622 4.340 0.000 0.000 0.319 235 R C -0.723 175.759 176.300 0.304 0.000 1.067 235 R CA -0.235 56.006 56.100 0.234 0.000 0.936 235 R CB 0.279 30.658 30.300 0.131 0.000 1.006 235 R HN 0.686 nan 8.270 nan 0.000 0.452 236 F N 3.198 123.233 119.950 0.140 0.000 2.429 236 F HA 0.242 4.769 4.527 0.000 0.000 0.348 236 F C -0.566 175.211 175.800 -0.039 0.000 1.109 236 F CA 0.519 58.515 58.000 -0.007 0.000 1.232 236 F CB 1.423 40.402 39.000 -0.035 0.000 1.157 236 F HN 0.429 nan 8.300 nan 0.000 0.564 237 T N 4.551 118.570 114.554 -0.893 0.000 2.949 237 T HA 0.394 4.744 4.350 0.000 0.000 0.300 237 T C -0.093 174.161 174.700 -0.743 0.000 0.988 237 T CA -0.530 61.223 62.100 -0.579 0.000 0.993 237 T CB 1.115 69.782 68.868 -0.335 0.000 0.984 237 T HN 0.920 nan 8.240 nan 0.000 0.442 238 G N 2.597 111.158 108.800 -0.397 0.000 2.367 238 G HA2 0.475 4.435 3.960 0.000 0.000 0.282 238 G HA3 0.475 4.435 3.960 0.000 0.000 0.282 238 G C 0.260 174.981 174.900 -0.299 0.000 1.140 238 G CA 0.043 45.026 45.100 -0.195 0.000 1.088 238 G HN 0.890 nan 8.290 nan 0.000 0.431 239 S N 1.367 116.888 115.700 -0.298 0.000 2.815 239 S HA 0.799 5.269 4.470 0.000 0.000 0.296 239 S C -0.918 173.575 174.600 -0.178 0.000 1.224 239 S CA -0.538 57.417 58.200 -0.407 0.000 0.938 239 S CB 1.769 64.774 63.200 -0.326 0.000 1.285 239 S HN 0.975 nan 8.310 nan 0.000 0.549 240 E N -0.229 119.870 120.200 -0.167 0.000 2.407 240 E HA 0.734 5.084 4.350 0.000 0.000 0.279 240 E C -1.625 174.923 176.600 -0.087 0.000 1.012 240 E CA -1.090 55.282 56.400 -0.046 0.000 0.800 240 E CB 1.818 31.568 29.700 0.084 0.000 1.276 240 E HN 0.819 nan 8.360 nan 0.000 0.452 241 I N 0.994 121.517 120.570 -0.079 0.000 2.548 241 I HA 0.459 4.629 4.170 0.000 0.000 0.287 241 I C -1.594 174.456 176.117 -0.111 0.000 1.103 241 I CA -0.791 60.427 61.300 -0.135 0.000 1.049 241 I CB 1.441 39.309 38.000 -0.220 0.000 1.232 241 I HN 0.588 nan 8.210 nan 0.000 0.429 242 R N 6.326 126.766 120.500 -0.100 0.000 2.337 242 R HA 0.616 4.956 4.340 0.000 0.000 0.319 242 R C -0.660 175.603 176.300 -0.061 0.000 0.954 242 R CA -0.600 55.471 56.100 -0.048 0.000 0.840 242 R CB 1.914 32.208 30.300 -0.009 0.000 1.164 242 R HN 0.644 nan 8.270 nan 0.000 0.472 243 A N 3.987 126.791 122.820 -0.027 0.000 2.341 243 A HA 0.279 4.599 4.320 0.000 0.000 0.326 243 A C -0.080 177.540 177.584 0.060 0.000 1.402 243 A CA -0.513 51.532 52.037 0.014 0.000 0.957 243 A CB 0.174 19.256 19.000 0.137 0.000 1.151 243 A HN 0.714 nan 8.150 nan 0.000 0.533 244 R N 2.185 122.708 120.500 0.039 0.000 2.312 244 R HA 0.434 4.774 4.340 0.000 0.000 0.311 244 R C -1.528 174.802 176.300 0.050 0.000 1.004 244 R CA -0.258 55.870 56.100 0.048 0.000 0.902 244 R CB 0.784 31.106 30.300 0.036 0.000 1.073 244 R HN 0.585 nan 8.270 nan 0.000 0.457 245 D N 3.115 123.549 120.400 0.057 0.000 2.319 245 D HA 0.078 4.718 4.640 0.000 0.000 0.237 245 D C -0.687 175.646 176.300 0.054 0.000 1.353 245 D CA -0.374 53.657 54.000 0.052 0.000 0.992 245 D CB 1.194 42.027 40.800 0.056 0.000 1.368 245 D HN 0.570 nan 8.370 nan 0.000 0.564 246 D N 1.825 122.253 120.400 0.047 0.000 2.371 246 D HA -0.008 4.632 4.640 0.000 0.000 0.221 246 D C 1.556 177.884 176.300 0.046 0.000 0.986 246 D CA 0.341 54.370 54.000 0.048 0.000 0.899 246 D CB 0.414 41.238 40.800 0.040 0.000 0.902 246 D HN 0.467 nan 8.370 nan 0.000 0.530 247 A N 0.147 122.993 122.820 0.042 0.000 2.251 247 A HA 0.063 4.383 4.320 0.000 0.000 0.209 247 A C 0.934 178.544 177.584 0.043 0.000 1.187 247 A CA -0.138 51.922 52.037 0.038 0.000 0.823 247 A CB 0.099 19.118 19.000 0.032 0.000 0.846 247 A HN 0.087 nan 8.150 nan 0.000 0.486 248 L N 1.396 122.652 121.223 0.054 0.000 2.367 248 L HA 0.171 4.511 4.340 0.000 0.000 0.275 248 L C -0.899 176.012 176.870 0.068 0.000 1.129 248 L CA -1.185 53.692 54.840 0.063 0.000 0.839 248 L CB 1.114 43.222 42.059 0.081 0.000 1.133 248 L HN 0.154 nan 8.230 nan 0.000 0.453 249 P HA -0.121 nan 4.420 nan 0.000 0.214 249 P C 0.451 177.793 177.300 0.072 0.000 1.163 249 P CA 1.464 64.598 63.100 0.056 0.000 0.883 249 P CB 0.225 31.948 31.700 0.037 0.000 0.788 250 V N -4.298 115.664 119.914 0.080 0.000 3.182 250 V HA 0.920 5.040 4.120 0.000 0.000 0.311 250 V C -0.732 175.450 176.094 0.147 0.000 1.221 250 V CA -1.112 61.245 62.300 0.095 0.000 1.060 250 V CB 1.103 32.928 31.823 0.003 0.000 1.164 250 V HN 0.226 nan 8.190 nan 0.000 0.466 251 A N -0.345 122.563 122.820 0.146 0.000 2.401 251 A HA 0.835 5.155 4.320 0.000 0.000 0.310 251 A C -0.783 176.871 177.584 0.117 0.000 1.075 251 A CA -0.699 51.449 52.037 0.186 0.000 0.746 251 A CB 1.176 20.274 19.000 0.163 0.000 1.277 251 A HN 1.039 nan 8.150 nan 0.000 0.425 252 H N 0.074 119.186 119.070 0.070 0.000 2.524 252 H HA 0.651 5.207 4.556 0.000 0.000 0.353 252 H C -1.299 173.970 175.328 -0.098 0.000 1.136 252 H CA -0.601 55.465 56.048 0.029 0.000 1.193 252 H CB 2.104 31.983 29.762 0.195 0.000 1.558 252 H HN 0.383 nan 8.280 nan 0.000 0.515 253 V N 1.513 121.267 119.914 -0.266 0.000 2.668 253 V HA 0.491 4.611 4.120 0.000 0.000 0.304 253 V C -0.709 175.204 176.094 -0.302 0.000 1.071 253 V CA -0.780 61.266 62.300 -0.424 0.000 0.894 253 V CB 1.717 32.978 31.823 -0.935 0.000 1.008 253 V HN 0.920 nan 8.190 nan 0.000 0.425 254 A N 4.808 127.541 122.820 -0.145 0.000 2.343 254 A HA 0.925 5.245 4.320 0.000 0.000 0.308 254 A C -1.495 175.952 177.584 -0.228 0.000 1.092 254 A CA -0.472 51.477 52.037 -0.147 0.000 0.751 254 A CB 1.428 20.299 19.000 -0.216 0.000 1.203 254 A HN 0.843 nan 8.150 nan 0.000 0.452 255 L N 2.283 123.240 121.223 -0.442 0.000 2.386 255 L HA 0.952 5.292 4.340 0.000 0.000 0.271 255 L C -0.133 176.524 176.870 -0.355 0.000 0.993 255 L CA 0.152 54.704 54.840 -0.481 0.000 0.819 255 L CB 1.723 43.267 42.059 -0.858 0.000 1.294 255 L HN 1.265 nan 8.230 nan 0.000 0.414 256 A N 3.420 126.248 122.820 0.014 0.000 2.599 256 A HA 0.854 5.174 4.320 0.000 0.000 0.290 256 A C -1.530 176.235 177.584 0.302 0.000 1.101 256 A CA -0.064 52.107 52.037 0.223 0.000 0.674 256 A CB 1.505 20.645 19.000 0.234 0.000 1.277 256 A HN 1.291 nan 8.150 nan 0.000 0.419 257 V N -1.849 118.178 119.914 0.189 0.000 3.001 257 V HA 0.749 4.869 4.120 0.000 0.000 0.314 257 V C -0.048 175.734 176.094 -0.519 0.000 1.099 257 V CA -0.785 61.471 62.300 -0.074 0.000 0.989 257 V CB 1.529 33.278 31.823 -0.123 0.000 1.040 257 V HN 1.072 nan 8.190 nan 0.000 0.434 258 E N 1.089 120.562 120.200 -1.212 0.000 2.414 258 E HA 0.418 4.768 4.350 0.000 0.000 0.263 258 E C 0.444 176.833 176.600 -0.351 0.000 1.000 258 E CA 0.414 56.171 56.400 -1.072 0.000 0.914 258 E CB 0.906 29.982 29.700 -1.040 0.000 0.948 258 E HN 1.118 nan 8.360 nan 0.000 0.444 259 G N 3.407 112.077 108.800 -0.216 0.000 2.557 259 G HA2 0.235 4.195 3.960 0.000 0.000 0.292 259 G HA3 0.235 4.195 3.960 0.000 0.000 0.292 259 G C -1.785 173.073 174.900 -0.069 0.000 1.237 259 G CA -0.849 44.160 45.100 -0.152 0.000 0.978 259 G HN 0.552 nan 8.290 nan 0.000 0.498 260 P HA 0.189 nan 4.420 nan 0.000 0.239 260 P C 0.703 178.032 177.300 0.049 0.000 1.188 260 P CA 1.043 64.176 63.100 0.055 0.000 0.794 260 P CB 0.720 32.437 31.700 0.028 0.000 0.937 261 G N -0.152 108.633 108.800 -0.025 0.000 2.788 261 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 261 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 261 G C 0.119 175.078 174.900 0.098 0.000 1.147 261 G CA -0.432 44.672 45.100 0.006 0.000 0.755 261 G HN 0.016 nan 8.290 nan 0.000 0.634 262 W N 1.304 122.664 121.300 0.100 0.000 2.269 262 W HA -0.171 4.489 4.660 -0.000 0.000 0.336 262 W C 2.991 179.652 176.519 0.235 0.000 1.333 262 W CA 2.878 60.255 57.345 0.054 0.000 1.299 262 W CB -0.514 28.834 29.460 -0.187 0.000 1.126 262 W HN 1.168 nan 8.180 nan 0.000 0.474 263 A N 0.097 123.186 122.820 0.448 0.000 1.848 263 A HA -0.268 4.052 4.320 0.000 0.000 0.217 263 A C 1.045 178.833 177.584 0.341 0.000 1.220 263 A CA 1.725 53.992 52.037 0.383 0.000 0.645 263 A CB -1.379 17.771 19.000 0.250 0.000 0.842 263 A HN 0.251 nan 8.150 nan 0.000 0.451 264 D N -0.007 120.543 120.400 0.250 0.000 2.877 264 D HA -0.035 4.605 4.640 0.000 0.000 0.220 264 D C -1.491 174.939 176.300 0.218 0.000 1.089 264 D CA -0.335 53.786 54.000 0.201 0.000 0.811 264 D CB 0.711 41.615 40.800 0.172 0.000 1.162 264 D HN 0.089 nan 8.370 nan 0.000 0.513 265 P HA -0.092 nan 4.420 nan 0.000 0.217 265 P C 0.760 178.154 177.300 0.156 0.000 1.150 265 P CA 0.652 63.862 63.100 0.182 0.000 0.832 265 P CB 0.248 32.030 31.700 0.137 0.000 0.787 266 D N -0.833 119.641 120.400 0.123 0.000 2.280 266 D HA -0.186 4.454 4.640 0.000 0.000 0.206 266 D C 1.613 177.909 176.300 -0.005 0.000 0.988 266 D CA 0.721 54.769 54.000 0.079 0.000 0.886 266 D CB -0.802 40.078 40.800 0.134 0.000 0.914 266 D HN 0.180 nan 8.370 nan 0.000 0.473 267 N N 0.509 119.209 118.700 0.001 0.000 2.137 267 N HA -0.136 4.604 4.740 0.000 0.000 0.190 267 N C 1.962 177.390 175.510 -0.137 0.000 1.017 267 N CA 0.575 53.560 53.050 -0.109 0.000 0.859 267 N CB -0.115 38.404 38.487 0.052 0.000 1.002 267 N HN 0.126 nan 8.380 nan 0.000 0.428 268 V N 1.122 121.070 119.914 0.057 0.000 2.233 268 V HA -0.238 3.882 4.120 0.000 0.000 0.247 268 V C 2.536 178.678 176.094 0.081 0.000 1.050 268 V CA 1.539 63.897 62.300 0.097 0.000 1.010 268 V CB -0.725 31.187 31.823 0.147 0.000 0.637 268 V HN 0.050 nan 8.190 nan 0.000 0.444 269 V N -0.008 119.946 119.914 0.067 0.000 2.220 269 V HA -0.351 3.769 4.120 0.000 0.000 0.250 269 V C 2.371 178.508 176.094 0.072 0.000 1.056 269 V CA 2.432 64.772 62.300 0.067 0.000 1.016 269 V CB -0.984 30.871 31.823 0.053 0.000 0.639 269 V HN 0.457 nan 8.190 nan 0.000 0.446 270 L N -0.684 120.551 121.223 0.020 0.000 2.123 270 L HA -0.342 3.998 4.340 0.000 0.000 0.217 270 L C 2.521 179.504 176.870 0.188 0.000 1.081 270 L CA 2.409 57.325 54.840 0.126 0.000 0.772 270 L CB -0.914 41.184 42.059 0.065 0.000 0.890 270 L HN 0.520 nan 8.230 nan 0.000 0.437 271 H N -1.659 117.482 119.070 0.119 0.000 2.333 271 H HA -0.107 4.449 4.556 0.000 0.000 0.302 271 H C 2.293 177.672 175.328 0.085 0.000 1.075 271 H CA 1.006 57.097 56.048 0.071 0.000 1.348 271 H CB 0.141 29.915 29.762 0.020 0.000 1.393 271 H HN 0.046 nan 8.280 nan 0.000 0.509 272 V N 1.158 121.196 119.914 0.207 0.000 2.380 272 V HA -0.336 3.784 4.120 0.000 0.000 0.251 272 V C 2.568 178.749 176.094 0.144 0.000 1.063 272 V CA 1.667 64.057 62.300 0.150 0.000 1.055 272 V CB -0.970 30.921 31.823 0.113 0.000 0.657 272 V HN 0.546 nan 8.190 nan 0.000 0.455 273 A N 0.472 123.390 122.820 0.164 0.000 1.828 273 A HA -0.292 4.028 4.320 0.000 0.000 0.215 273 A C 2.058 179.755 177.584 0.190 0.000 1.203 273 A CA 2.246 54.390 52.037 0.178 0.000 0.614 273 A CB -1.077 18.064 19.000 0.235 0.000 0.844 273 A HN 0.633 nan 8.150 nan 0.000 0.445 274 N N 0.048 118.876 118.700 0.213 0.000 2.242 274 N HA -0.217 4.523 4.740 0.000 0.000 0.191 274 N C 1.762 177.344 175.510 0.120 0.000 1.005 274 N CA 0.937 54.077 53.050 0.150 0.000 0.877 274 N CB -0.231 38.310 38.487 0.090 0.000 0.983 274 N HN 0.561 nan 8.380 nan 0.000 0.439 275 A N 0.828 123.718 122.820 0.117 0.000 1.969 275 A HA -0.080 4.240 4.320 0.000 0.000 0.218 275 A C 2.056 179.627 177.584 -0.022 0.000 1.169 275 A CA 0.893 52.956 52.037 0.044 0.000 0.635 275 A CB -0.347 18.729 19.000 0.126 0.000 0.810 275 A HN 0.215 nan 8.150 nan 0.000 0.445 276 I N -0.540 120.056 120.570 0.042 0.000 2.286 276 I HA -0.161 4.009 4.170 0.000 0.000 0.245 276 I C 1.935 178.070 176.117 0.030 0.000 1.104 276 I CA 1.123 62.441 61.300 0.029 0.000 1.397 276 I CB -0.184 37.846 38.000 0.050 0.000 1.072 276 I HN 0.246 nan 8.210 nan 0.000 0.417 277 I N 0.304 120.915 120.570 0.068 0.000 3.251 277 I HA 0.051 4.221 4.170 0.000 0.000 0.277 277 I C 1.795 178.014 176.117 0.171 0.000 1.268 277 I CA 0.361 61.703 61.300 0.071 0.000 1.449 277 I CB -0.917 37.114 38.000 0.051 0.000 1.083 277 I HN 0.372 nan 8.210 nan 0.000 0.464 278 G N 2.761 111.625 108.800 0.107 0.000 2.632 278 G HA2 -0.311 3.649 3.960 0.000 0.000 0.322 278 G HA3 -0.311 3.649 3.960 0.000 0.000 0.322 278 G C 0.221 175.222 174.900 0.169 0.000 1.326 278 G CA 0.726 45.868 45.100 0.070 0.000 0.986 278 G HN 0.585 nan 8.290 nan 0.000 0.541 279 R N -2.002 118.434 120.500 -0.107 0.000 2.734 279 R HA 0.719 5.059 4.340 0.000 0.000 0.271 279 R C -1.496 174.238 176.300 -0.943 0.000 1.021 279 R CA -1.001 54.812 56.100 -0.479 0.000 0.893 279 R CB 1.767 32.013 30.300 -0.089 0.000 1.244 279 R HN 1.327 nan 8.270 nan 0.000 0.464 280 Y N 0.709 120.190 120.300 -1.365 0.000 2.565 280 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 280 Y C -2.369 173.212 175.900 -0.532 0.000 1.150 280 Y CA -0.705 56.551 58.100 -1.405 0.000 1.055 280 Y CB 2.073 39.800 38.460 -1.221 0.000 1.337 280 Y HN 0.985 nan 8.280 nan 0.000 0.457 281 D N 2.576 122.326 120.400 -1.083 0.000 2.661 281 D HA 0.333 4.973 4.640 0.000 0.000 0.228 281 D C -0.100 175.688 176.300 -0.854 0.000 1.183 281 D CA -0.892 52.775 54.000 -0.555 0.000 0.844 281 D CB 1.573 42.350 40.800 -0.038 0.000 1.555 281 D HN 0.583 nan 8.370 nan 0.000 0.453 282 R N -0.569 119.703 120.500 -0.380 0.000 2.371 282 R HA -0.093 4.247 4.340 0.000 0.000 0.226 282 R C 1.239 177.506 176.300 -0.055 0.000 1.132 282 R CA 1.693 57.708 56.100 -0.142 0.000 1.027 282 R CB -0.305 30.021 30.300 0.043 0.000 0.848 282 R HN 0.707 nan 8.270 nan 0.000 0.479 283 T N -2.470 112.041 114.554 -0.072 0.000 3.086 283 T HA 0.095 4.445 4.350 0.000 0.000 0.250 283 T C 0.366 175.052 174.700 -0.023 0.000 1.074 283 T CA -0.406 61.670 62.100 -0.040 0.000 0.988 283 T CB -0.018 68.796 68.868 -0.089 0.000 0.988 283 T HN -0.132 nan 8.240 nan 0.000 0.530 284 F N 1.747 121.596 119.950 -0.169 0.000 2.602 284 F HA 0.467 4.994 4.527 0.000 0.000 0.367 284 F C 1.808 177.626 175.800 0.030 0.000 1.126 284 F CA 0.482 58.456 58.000 -0.043 0.000 1.321 284 F CB 0.595 39.621 39.000 0.044 0.000 1.094 284 F HN 0.157 nan 8.300 nan 0.000 0.594 285 G N 1.496 110.383 108.800 0.145 0.000 2.539 285 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 285 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 285 G C 1.735 176.696 174.900 0.102 0.000 1.141 285 G CA 0.476 45.631 45.100 0.091 0.000 0.806 285 G HN 0.901 nan 8.290 nan 0.000 0.533 286 G N 0.716 109.610 108.800 0.157 0.000 2.432 286 G HA2 0.235 4.195 3.960 0.000 0.000 0.219 286 G HA3 0.235 4.195 3.960 0.000 0.000 0.219 286 G C 1.459 176.398 174.900 0.066 0.000 1.135 286 G CA 0.885 46.056 45.100 0.118 0.000 0.767 286 G HN 1.104 nan 8.290 nan 0.000 0.550 287 G N 1.207 110.082 108.800 0.126 0.000 2.632 287 G HA2 -0.459 3.501 3.960 0.000 0.000 0.322 287 G HA3 -0.459 3.501 3.960 0.000 0.000 0.322 287 G C 1.274 176.152 174.900 -0.038 0.000 1.326 287 G CA 1.646 46.778 45.100 0.054 0.000 0.986 287 G HN 1.017 nan 8.290 nan 0.000 0.541 288 K N -0.111 120.239 120.400 -0.083 0.000 2.444 288 K HA -0.170 4.150 4.320 0.000 0.000 0.200 288 K C 1.720 178.398 176.600 0.130 0.000 1.045 288 K CA 2.380 58.642 56.287 -0.042 0.000 0.934 288 K CB -0.364 32.108 32.500 -0.046 0.000 0.756 288 K HN 0.798 nan 8.250 nan 0.000 0.477 289 H N -0.036 119.015 119.070 -0.032 0.000 2.622 289 H HA 0.233 4.789 4.556 0.000 0.000 0.269 289 H C 0.342 175.660 175.328 -0.017 0.000 0.977 289 H CA -0.909 55.126 56.048 -0.022 0.000 1.179 289 H CB 0.304 30.064 29.762 -0.004 0.000 1.458 289 H HN 0.005 nan 8.280 nan 0.000 0.531 290 L N 0.736 122.019 121.223 0.100 0.000 2.517 290 L HA -0.157 4.183 4.340 0.000 0.000 0.294 290 L C 1.298 178.179 176.870 0.018 0.000 1.264 290 L CA 0.205 55.076 54.840 0.052 0.000 0.839 290 L CB 0.524 42.580 42.059 -0.005 0.000 1.098 290 L HN 0.188 nan 8.230 nan 0.000 0.525 291 S N -0.791 114.917 115.700 0.012 0.000 2.470 291 S HA -0.054 4.416 4.470 0.000 0.000 0.222 291 S C 0.809 175.398 174.600 -0.019 0.000 1.024 291 S CA 0.195 58.393 58.200 -0.004 0.000 0.931 291 S CB 0.198 63.401 63.200 0.005 0.000 0.791 291 S HN 0.668 nan 8.310 nan 0.000 0.513 292 S N 2.050 117.737 115.700 -0.021 0.000 2.429 292 S HA 0.157 4.627 4.470 0.000 0.000 0.292 292 S C 1.168 175.748 174.600 -0.034 0.000 1.183 292 S CA -0.548 57.645 58.200 -0.012 0.000 1.088 292 S CB 0.177 63.400 63.200 0.038 0.000 1.018 292 S HN 0.302 nan 8.310 nan 0.000 0.511 293 R N 2.940 123.410 120.500 -0.050 0.000 2.140 293 R HA -0.184 4.156 4.340 0.000 0.000 0.250 293 R C 2.016 178.249 176.300 -0.111 0.000 1.150 293 R CA 1.823 57.877 56.100 -0.076 0.000 0.966 293 R CB -0.566 29.689 30.300 -0.075 0.000 0.869 293 R HN 0.632 nan 8.270 nan 0.000 0.445 294 L N 0.646 121.784 121.223 -0.141 0.000 2.083 294 L HA -0.122 4.218 4.340 0.000 0.000 0.209 294 L C 2.201 179.006 176.870 -0.109 0.000 1.083 294 L CA 1.868 56.555 54.840 -0.255 0.000 0.752 294 L CB -0.626 41.085 42.059 -0.580 0.000 0.899 294 L HN 0.193 nan 8.230 nan 0.000 0.433 295 A N -0.301 122.544 122.820 0.042 0.000 1.824 295 A HA -0.133 4.187 4.320 0.000 0.000 0.215 295 A C 2.482 179.871 177.584 -0.326 0.000 1.209 295 A CA 2.273 54.238 52.037 -0.120 0.000 0.614 295 A CB -1.555 17.329 19.000 -0.193 0.000 0.852 295 A HN 0.553 nan 8.150 nan 0.000 0.447 296 A N -0.279 122.403 122.820 -0.230 0.000 1.906 296 A HA -0.286 4.034 4.320 0.000 0.000 0.222 296 A C 2.213 179.658 177.584 -0.232 0.000 1.282 296 A CA 2.248 54.162 52.037 -0.204 0.000 0.675 296 A CB -1.186 17.743 19.000 -0.119 0.000 0.838 296 A HN 0.582 nan 8.150 nan 0.000 0.469 297 L N -1.195 119.916 121.223 -0.187 0.000 2.013 297 L HA -0.254 4.086 4.340 0.000 0.000 0.212 297 L C 3.034 179.798 176.870 -0.177 0.000 1.073 297 L CA 1.274 56.018 54.840 -0.162 0.000 0.753 297 L CB -0.731 41.293 42.059 -0.058 0.000 0.890 297 L HN 0.497 nan 8.230 nan 0.000 0.432 298 A N -0.603 122.095 122.820 -0.204 0.000 2.139 298 A HA -0.103 4.217 4.320 0.000 0.000 0.221 298 A C 2.139 179.584 177.584 -0.232 0.000 1.159 298 A CA 1.835 53.753 52.037 -0.199 0.000 0.662 298 A CB -0.526 18.356 19.000 -0.196 0.000 0.796 298 A HN 0.305 nan 8.150 nan 0.000 0.463 299 V N -1.227 118.508 119.914 -0.298 0.000 2.690 299 V HA -0.047 4.073 4.120 0.000 0.000 0.240 299 V C 2.150 178.113 176.094 -0.217 0.000 1.078 299 V CA 1.083 63.244 62.300 -0.232 0.000 1.102 299 V CB -0.684 30.991 31.823 -0.247 0.000 0.800 299 V HN 0.671 nan 8.190 nan 0.000 0.479 300 E N -0.293 119.715 120.200 -0.321 0.000 2.396 300 E HA -0.237 4.113 4.350 0.000 0.000 0.200 300 E C 1.312 177.522 176.600 -0.650 0.000 1.023 300 E CA 1.155 57.268 56.400 -0.477 0.000 0.857 300 E CB 0.092 29.429 29.700 -0.605 0.000 0.775 300 E HN 0.737 nan 8.360 nan 0.000 0.525 301 H N -0.985 118.031 119.070 -0.091 0.000 3.540 301 H HA 0.176 4.732 4.556 0.000 0.000 0.259 301 H C -0.051 175.225 175.328 -0.087 0.000 1.197 301 H CA -0.040 55.957 56.048 -0.086 0.000 1.136 301 H CB 0.923 30.627 29.762 -0.096 0.000 1.605 301 H HN -0.011 nan 8.280 nan 0.000 0.657 302 K N 1.096 121.485 120.400 -0.019 0.000 3.129 302 K HA -0.171 4.149 4.320 0.000 0.000 0.273 302 K C 1.235 177.804 176.600 -0.051 0.000 1.123 302 K CA 0.278 56.541 56.287 -0.040 0.000 0.800 302 K CB -2.268 30.212 32.500 -0.034 0.000 1.238 302 K HN 0.338 nan 8.250 nan 0.000 0.492 303 L N -1.089 120.105 121.223 -0.049 0.000 2.043 303 L HA -0.250 4.090 4.340 0.000 0.000 0.212 303 L C 1.863 178.670 176.870 -0.105 0.000 1.075 303 L CA 2.235 57.021 54.840 -0.088 0.000 0.752 303 L CB -0.421 41.564 42.059 -0.123 0.000 0.891 303 L HN 0.692 nan 8.230 nan 0.000 0.432 304 C N -5.306 113.961 119.300 -0.053 0.000 3.221 304 C HA 0.394 4.854 4.460 0.000 0.000 0.371 304 C C 1.395 176.360 174.990 -0.042 0.000 2.951 304 C CA -0.849 58.168 59.018 -0.001 0.000 1.273 304 C CB 1.526 29.327 27.740 0.101 0.000 3.371 304 C HN 0.158 nan 8.230 nan 0.000 0.457 305 H N 0.283 119.432 119.070 0.132 0.000 2.545 305 H HA 0.360 4.916 4.556 0.000 0.000 0.251 305 H C 0.556 175.917 175.328 0.054 0.000 0.934 305 H CA 1.510 57.610 56.048 0.086 0.000 1.116 305 H CB 0.910 30.695 29.762 0.039 0.000 1.439 305 H HN 0.936 nan 8.280 nan 0.000 0.445 306 S N 0.066 115.902 115.700 0.226 0.000 2.567 306 S HA 0.502 4.972 4.470 0.000 0.000 0.270 306 S C -1.434 173.311 174.600 0.242 0.000 1.152 306 S CA -0.903 57.367 58.200 0.117 0.000 0.835 306 S CB 2.287 65.531 63.200 0.073 0.000 1.115 306 S HN 0.202 nan 8.310 nan 0.000 0.459 307 F N -0.732 119.306 119.950 0.148 0.000 2.678 307 F HA 0.829 5.356 4.527 0.000 0.000 0.308 307 F C -1.773 174.145 175.800 0.196 0.000 1.118 307 F CA -0.786 57.319 58.000 0.175 0.000 0.959 307 F CB 1.112 40.196 39.000 0.139 0.000 1.305 307 F HN 0.972 nan 8.300 nan 0.000 0.443 308 Q N 0.809 121.032 119.800 0.706 0.000 2.391 308 Q HA 0.626 4.966 4.340 0.000 0.000 0.279 308 Q C -1.694 174.640 176.000 0.556 0.000 1.028 308 Q CA -1.037 55.098 55.803 0.553 0.000 0.836 308 Q CB 2.373 31.386 28.738 0.459 0.000 1.414 308 Q HN 0.863 nan 8.270 nan 0.000 0.397 309 T N -0.232 114.553 114.554 0.385 0.000 2.837 309 T HA 0.767 5.117 4.350 0.000 0.000 0.285 309 T C -0.391 174.409 174.700 0.168 0.000 0.984 309 T CA -0.583 61.618 62.100 0.168 0.000 1.049 309 T CB 0.271 69.210 68.868 0.119 0.000 0.947 309 T HN 0.533 nan 8.240 nan 0.000 0.472 310 F N 0.123 120.116 119.950 0.071 0.000 2.578 310 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 310 F C -0.624 175.091 175.800 -0.140 0.000 1.094 310 F CA -1.296 56.738 58.000 0.057 0.000 0.923 310 F CB 1.742 40.870 39.000 0.214 0.000 1.230 310 F HN 0.491 nan 8.300 nan 0.000 0.450 311 N N 1.938 120.746 118.700 0.180 0.000 2.844 311 N HA 0.204 4.944 4.740 0.000 0.000 0.268 311 N C -1.242 174.360 175.510 0.153 0.000 1.574 311 N CA -0.171 52.896 53.050 0.027 0.000 0.838 311 N CB 0.834 39.267 38.487 -0.089 0.000 1.177 311 N HN 0.741 nan 8.380 nan 0.000 0.495 312 T N 1.033 115.709 114.554 0.204 0.000 2.888 312 T HA 0.205 4.555 4.350 0.000 0.000 0.301 312 T C -0.125 174.438 174.700 -0.228 0.000 1.001 312 T CA 0.409 62.531 62.100 0.038 0.000 1.147 312 T CB 0.355 69.251 68.868 0.046 0.000 0.931 312 T HN 0.213 nan 8.240 nan 0.000 0.541 313 S N 2.797 118.216 115.700 -0.467 0.000 2.519 313 S HA 0.528 4.998 4.470 0.000 0.000 0.309 313 S C -1.006 173.069 174.600 -0.874 0.000 1.100 313 S CA -0.715 56.957 58.200 -0.879 0.000 1.059 313 S CB 0.833 63.151 63.200 -1.469 0.000 1.008 313 S HN 0.616 nan 8.310 nan 0.000 0.478 314 Y N 0.674 120.596 120.300 -0.630 0.000 2.602 314 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 314 Y C 2.091 177.877 175.900 -0.190 0.000 1.114 314 Y CA -1.193 56.713 58.100 -0.322 0.000 1.182 314 Y CB 1.426 39.824 38.460 -0.103 0.000 1.305 314 Y HN 0.800 nan 8.280 nan 0.000 0.502 315 S N 0.103 115.984 115.700 0.301 0.000 2.389 315 S HA -0.295 4.175 4.470 0.000 0.000 0.229 315 S C 0.882 175.603 174.600 0.203 0.000 1.048 315 S CA 2.226 60.617 58.200 0.318 0.000 1.117 315 S CB -0.538 62.788 63.200 0.210 0.000 1.020 315 S HN 0.871 nan 8.310 nan 0.000 0.430 316 D N -0.572 119.915 120.400 0.144 0.000 2.398 316 D HA 0.265 4.905 4.640 0.000 0.000 0.210 316 D C 0.936 177.299 176.300 0.104 0.000 1.094 316 D CA 0.436 54.505 54.000 0.115 0.000 0.839 316 D CB 0.477 41.332 40.800 0.091 0.000 0.963 316 D HN 0.483 nan 8.370 nan 0.000 0.506 317 T N -1.406 113.208 114.554 0.100 0.000 2.597 317 T HA 0.623 4.973 4.350 0.000 0.000 0.247 317 T C -1.152 173.531 174.700 -0.029 0.000 0.894 317 T CA 0.298 62.447 62.100 0.081 0.000 1.250 317 T CB 1.330 70.303 68.868 0.175 0.000 1.600 317 T HN 0.354 nan 8.240 nan 0.000 0.456 318 G N 0.145 108.915 108.800 -0.050 0.000 2.347 318 G HA2 0.414 4.374 3.960 0.000 0.000 0.303 318 G HA3 0.414 4.374 3.960 0.000 0.000 0.303 318 G C -2.394 172.435 174.900 -0.119 0.000 1.481 318 G CA -0.773 44.201 45.100 -0.209 0.000 0.914 318 G HN 0.694 nan 8.290 nan 0.000 0.638 319 L N 0.547 121.708 121.223 -0.102 0.000 2.376 319 L HA 0.635 4.975 4.340 0.000 0.000 0.275 319 L C -1.114 175.896 176.870 0.233 0.000 0.987 319 L CA -0.679 54.187 54.840 0.043 0.000 0.828 319 L CB 2.070 44.147 42.059 0.029 0.000 1.249 319 L HN 0.564 nan 8.230 nan 0.000 0.409 320 F N 2.483 122.432 119.950 -0.002 0.000 2.467 320 F HA 0.790 5.317 4.527 0.000 0.000 0.336 320 F C 0.377 176.115 175.800 -0.104 0.000 1.123 320 F CA 0.181 58.128 58.000 -0.088 0.000 0.964 320 F CB 1.738 40.635 39.000 -0.170 0.000 1.136 320 F HN 0.526 nan 8.300 nan 0.000 0.447 321 G N 4.009 112.452 108.800 -0.595 0.000 2.485 321 G HA2 0.398 4.358 3.960 0.000 0.000 0.182 321 G HA3 0.398 4.358 3.960 0.000 0.000 0.182 321 G C -1.759 172.607 174.900 -0.890 0.000 1.172 321 G CA -0.101 44.762 45.100 -0.396 0.000 0.996 321 G HN 0.944 nan 8.290 nan 0.000 0.496 322 F N -0.900 118.670 119.950 -0.633 0.000 2.719 322 F HA 0.832 5.359 4.527 0.000 0.000 0.309 322 F C -1.245 174.681 175.800 0.211 0.000 1.138 322 F CA -1.158 56.718 58.000 -0.206 0.000 0.943 322 F CB 1.735 40.562 39.000 -0.289 0.000 1.304 322 F HN 0.806 nan 8.300 nan 0.000 0.445 323 H N 2.068 121.460 119.070 0.536 0.000 2.877 323 H HA 0.600 5.156 4.556 0.000 0.000 0.347 323 H C -2.300 173.296 175.328 0.448 0.000 1.042 323 H CA -0.820 55.437 56.048 0.348 0.000 1.276 323 H CB 2.107 32.085 29.762 0.360 0.000 1.681 323 H HN 0.817 nan 8.280 nan 0.000 0.521 324 F N 2.734 122.583 119.950 -0.168 0.000 2.603 324 F HA 0.705 5.232 4.527 0.000 0.000 0.317 324 F C -1.749 173.837 175.800 -0.357 0.000 1.066 324 F CA -1.023 56.872 58.000 -0.175 0.000 0.941 324 F CB 0.886 39.917 39.000 0.052 0.000 1.291 324 F HN 0.131 nan 8.300 nan 0.000 0.472 325 V N 1.532 121.456 119.914 0.017 0.000 2.715 325 V HA 0.993 5.113 4.120 0.000 0.000 0.310 325 V C -0.199 176.042 176.094 0.245 0.000 1.054 325 V CA -0.267 61.948 62.300 -0.143 0.000 0.928 325 V CB 0.995 32.628 31.823 -0.316 0.000 1.007 325 V HN 1.396 nan 8.190 nan 0.000 0.437 326 A N 2.090 125.070 122.820 0.268 0.000 2.544 326 A HA 0.556 4.876 4.320 0.000 0.000 0.291 326 A C -1.528 176.226 177.584 0.282 0.000 1.055 326 A CA -0.802 51.441 52.037 0.344 0.000 0.651 326 A CB 0.911 20.050 19.000 0.231 0.000 1.296 326 A HN 0.704 nan 8.150 nan 0.000 0.431 327 D N 1.798 122.326 120.400 0.214 0.000 2.382 327 D HA 0.235 4.875 4.640 0.000 0.000 0.240 327 D C -1.322 175.052 176.300 0.123 0.000 1.146 327 D CA -0.664 53.435 54.000 0.165 0.000 0.897 327 D CB 0.801 41.665 40.800 0.107 0.000 1.197 327 D HN 0.309 nan 8.370 nan 0.000 0.432 328 P HA -0.148 nan 4.420 nan 0.000 0.218 328 P C 1.008 178.349 177.300 0.069 0.000 1.146 328 P CA 1.049 64.203 63.100 0.091 0.000 0.813 328 P CB 0.304 32.049 31.700 0.076 0.000 0.778 329 L N -0.601 120.652 121.223 0.051 0.000 2.640 329 L HA 0.146 4.486 4.340 0.000 0.000 0.230 329 L C 1.886 178.760 176.870 0.006 0.000 1.123 329 L CA 0.692 55.548 54.840 0.026 0.000 0.900 329 L CB -0.333 41.736 42.059 0.016 0.000 1.146 329 L HN 0.001 nan 8.230 nan 0.000 0.484 330 S N -2.426 113.282 115.700 0.012 0.000 2.666 330 S HA 0.236 4.706 4.470 0.000 0.000 0.239 330 S C 1.620 176.201 174.600 -0.031 0.000 1.031 330 S CA -0.331 57.853 58.200 -0.026 0.000 1.015 330 S CB -0.147 63.029 63.200 -0.039 0.000 0.981 330 S HN 0.231 nan 8.310 nan 0.000 0.547 331 I N 2.472 123.068 120.570 0.043 0.000 2.068 331 I HA -0.272 3.898 4.170 0.000 0.000 0.238 331 I C 2.579 178.713 176.117 0.028 0.000 1.046 331 I CA 2.157 63.525 61.300 0.113 0.000 1.306 331 I CB -0.832 37.288 38.000 0.200 0.000 1.023 331 I HN 0.286 nan 8.210 nan 0.000 0.399 332 D N 1.340 121.760 120.400 0.033 0.000 2.182 332 D HA -0.246 4.394 4.640 0.000 0.000 0.193 332 D C 1.792 178.078 176.300 -0.024 0.000 0.999 332 D CA 2.093 56.105 54.000 0.019 0.000 0.850 332 D CB -0.220 40.577 40.800 -0.004 0.000 0.994 332 D HN 0.256 nan 8.370 nan 0.000 0.450 333 D N -0.499 119.849 120.400 -0.087 0.000 2.192 333 D HA -0.263 4.377 4.640 0.000 0.000 0.189 333 D C 2.026 178.274 176.300 -0.087 0.000 1.007 333 D CA 1.464 55.389 54.000 -0.126 0.000 0.859 333 D CB -0.611 40.086 40.800 -0.171 0.000 0.936 333 D HN 0.280 nan 8.370 nan 0.000 0.447 334 M N 0.228 119.703 119.600 -0.207 0.000 2.115 334 M HA -0.232 4.248 4.480 0.000 0.000 0.258 334 M C 2.168 178.184 176.300 -0.473 0.000 1.071 334 M CA 1.576 56.622 55.300 -0.424 0.000 1.100 334 M CB -0.627 31.549 32.600 -0.706 0.000 1.292 334 M HN 0.069 nan 8.290 nan 0.000 0.415 335 M N -0.082 119.285 119.600 -0.389 0.000 2.163 335 M HA -0.239 4.241 4.480 0.000 0.000 0.258 335 M C 1.953 178.200 176.300 -0.089 0.000 1.071 335 M CA 2.322 57.565 55.300 -0.096 0.000 1.093 335 M CB -1.289 31.413 32.600 0.170 0.000 1.285 335 M HN 0.481 nan 8.290 nan 0.000 0.420 336 F N 0.496 120.356 119.950 -0.151 0.000 2.039 336 F HA -0.409 4.118 4.527 0.000 0.000 0.296 336 F C 2.334 178.022 175.800 -0.187 0.000 1.119 336 F CA 2.606 60.523 58.000 -0.139 0.000 1.211 336 F CB -1.176 37.745 39.000 -0.132 0.000 0.956 336 F HN 0.386 nan 8.300 nan 0.000 0.496 337 C N 0.708 120.004 119.300 -0.006 0.000 2.401 337 C HA -0.179 4.281 4.460 0.000 0.000 0.276 337 C C 3.126 177.877 174.990 -0.397 0.000 1.233 337 C CA 1.146 60.057 59.018 -0.178 0.000 1.753 337 C CB -2.108 25.568 27.740 -0.106 0.000 2.029 337 C HN 0.732 nan 8.230 nan 0.000 0.478 338 A N 0.300 122.806 122.820 -0.523 0.000 1.835 338 A HA -0.252 4.068 4.320 0.000 0.000 0.215 338 A C 2.109 179.301 177.584 -0.653 0.000 1.199 338 A CA 1.781 53.316 52.037 -0.836 0.000 0.615 338 A CB -0.859 17.389 19.000 -1.253 0.000 0.838 338 A HN 0.729 nan 8.150 nan 0.000 0.444 339 Q N -0.601 118.961 119.800 -0.396 0.000 2.197 339 Q HA -0.176 4.164 4.340 0.000 0.000 0.207 339 Q C 2.108 178.042 176.000 -0.111 0.000 0.984 339 Q CA 1.195 56.940 55.803 -0.098 0.000 0.869 339 Q CB -0.515 28.197 28.738 -0.042 0.000 0.906 339 Q HN 0.722 nan 8.270 nan 0.000 0.426 340 G N 1.476 110.080 108.800 -0.327 0.000 2.552 340 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 340 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 340 G C 1.216 176.024 174.900 -0.154 0.000 1.240 340 G CA 0.677 45.583 45.100 -0.323 0.000 0.796 340 G HN 0.198 nan 8.290 nan 0.000 0.568 341 E N 0.080 120.168 120.200 -0.185 0.000 2.086 341 E HA -0.198 4.152 4.350 0.000 0.000 0.205 341 E C 2.059 178.701 176.600 0.070 0.000 1.027 341 E CA 1.096 57.434 56.400 -0.102 0.000 0.830 341 E CB -0.542 29.039 29.700 -0.198 0.000 0.751 341 E HN 0.558 nan 8.360 nan 0.000 0.456 342 W N 0.810 122.031 121.300 -0.132 0.000 2.290 342 W HA -0.229 4.431 4.660 0.000 0.000 0.323 342 W C 2.361 178.875 176.519 -0.008 0.000 1.260 342 W CA 1.307 58.642 57.345 -0.017 0.000 1.266 342 W CB -0.850 28.648 29.460 0.063 0.000 1.149 342 W HN 0.109 nan 8.180 nan 0.000 0.482 343 M N -0.477 119.244 119.600 0.202 0.000 2.115 343 M HA -0.240 4.240 4.480 0.000 0.000 0.258 343 M C 2.205 178.533 176.300 0.047 0.000 1.071 343 M CA 2.067 57.434 55.300 0.111 0.000 1.100 343 M CB -1.961 30.673 32.600 0.057 0.000 1.292 343 M HN 0.085 nan 8.290 nan 0.000 0.415 344 R N 0.550 121.051 120.500 0.001 0.000 2.165 344 R HA -0.234 4.106 4.340 0.000 0.000 0.254 344 R C 2.176 178.470 176.300 -0.011 0.000 1.153 344 R CA 1.844 57.927 56.100 -0.028 0.000 0.971 344 R CB -0.623 29.652 30.300 -0.042 0.000 0.878 344 R HN 0.394 nan 8.270 nan 0.000 0.449 345 L N -0.062 121.172 121.223 0.020 0.000 1.997 345 L HA -0.341 3.999 4.340 0.000 0.000 0.216 345 L C 2.768 179.626 176.870 -0.021 0.000 1.074 345 L CA 2.012 56.860 54.840 0.014 0.000 0.763 345 L CB -0.592 41.487 42.059 0.033 0.000 0.890 345 L HN 0.416 nan 8.230 nan 0.000 0.434 346 C N -1.396 117.885 119.300 -0.031 0.000 2.456 346 C HA -0.052 4.408 4.460 0.000 0.000 0.279 346 C C 2.670 177.608 174.990 -0.086 0.000 1.427 346 C CA 0.984 59.963 59.018 -0.066 0.000 1.778 346 C CB -1.358 26.349 27.740 -0.055 0.000 1.842 346 C HN 0.704 nan 8.230 nan 0.000 0.531 347 T N -1.544 112.973 114.554 -0.062 0.000 3.087 347 T HA 0.039 4.389 4.350 0.000 0.000 0.237 347 T C 1.213 175.874 174.700 -0.064 0.000 0.990 347 T CA 1.049 63.104 62.100 -0.075 0.000 1.160 347 T CB -0.376 68.443 68.868 -0.082 0.000 0.923 347 T HN 0.475 nan 8.240 nan 0.000 0.442 348 S N 0.997 116.663 115.700 -0.056 0.000 2.809 348 S HA 0.325 4.795 4.470 0.000 0.000 0.248 348 S C 0.028 174.607 174.600 -0.035 0.000 1.071 348 S CA -0.576 57.594 58.200 -0.049 0.000 1.059 348 S CB -0.260 62.903 63.200 -0.061 0.000 0.923 348 S HN 0.277 nan 8.310 nan 0.000 0.516 349 T N 4.297 118.836 114.554 -0.026 0.000 2.902 349 T HA 0.330 4.680 4.350 0.000 0.000 0.301 349 T C 0.754 175.447 174.700 -0.012 0.000 1.012 349 T CA 0.485 62.577 62.100 -0.013 0.000 1.151 349 T CB 0.634 69.500 68.868 -0.003 0.000 0.946 349 T HN 0.697 nan 8.240 nan 0.000 0.542 350 T N 1.181 115.730 114.554 -0.008 0.000 2.897 350 T HA 0.375 4.725 4.350 0.000 0.000 0.278 350 T C 1.101 175.801 174.700 0.001 0.000 0.981 350 T CA -0.992 61.104 62.100 -0.007 0.000 0.973 350 T CB 1.097 69.959 68.868 -0.010 0.000 1.092 350 T HN 0.389 nan 8.240 nan 0.000 0.543 351 E N 0.370 120.571 120.200 0.002 0.000 2.358 351 E HA -0.014 4.336 4.350 0.000 0.000 0.195 351 E C 2.211 178.817 176.600 0.009 0.000 1.010 351 E CA 0.580 56.985 56.400 0.007 0.000 0.856 351 E CB -0.212 29.492 29.700 0.006 0.000 0.795 351 E HN 0.638 nan 8.360 nan 0.000 0.504 352 S N 1.125 116.828 115.700 0.004 0.000 2.377 352 S HA -0.074 4.396 4.470 0.000 0.000 0.223 352 S C 1.807 176.413 174.600 0.009 0.000 1.030 352 S CA 0.619 58.822 58.200 0.005 0.000 0.970 352 S CB -0.041 63.158 63.200 -0.002 0.000 0.830 352 S HN 0.307 nan 8.310 nan 0.000 0.473 353 E N 1.100 121.305 120.200 0.008 0.000 2.077 353 E HA -0.140 4.210 4.350 0.000 0.000 0.193 353 E C 2.396 179.011 176.600 0.025 0.000 0.989 353 E CA 1.598 58.005 56.400 0.012 0.000 0.800 353 E CB -0.473 29.232 29.700 0.009 0.000 0.746 353 E HN 0.548 nan 8.360 nan 0.000 0.452 354 V N 0.136 120.066 119.914 0.027 0.000 2.270 354 V HA -0.229 3.891 4.120 0.000 0.000 0.245 354 V C 2.362 178.481 176.094 0.041 0.000 1.043 354 V CA 1.979 64.302 62.300 0.038 0.000 1.014 354 V CB -0.728 31.117 31.823 0.035 0.000 0.645 354 V HN 0.092 nan 8.190 nan 0.000 0.447 355 K N 0.299 120.718 120.400 0.031 0.000 2.059 355 K HA -0.308 4.012 4.320 0.000 0.000 0.212 355 K C 2.572 179.193 176.600 0.036 0.000 1.050 355 K CA 2.413 58.718 56.287 0.030 0.000 0.927 355 K CB -0.338 32.174 32.500 0.020 0.000 0.714 355 K HN 0.510 nan 8.250 nan 0.000 0.447 356 R N -0.212 120.310 120.500 0.036 0.000 2.073 356 R HA -0.112 4.228 4.340 0.000 0.000 0.234 356 R C 2.278 178.625 176.300 0.077 0.000 1.134 356 R CA 1.356 57.484 56.100 0.047 0.000 0.952 356 R CB -0.334 29.986 30.300 0.034 0.000 0.850 356 R HN 0.341 nan 8.270 nan 0.000 0.433 357 A N 1.155 124.017 122.820 0.071 0.000 1.940 357 A HA -0.206 4.114 4.320 0.000 0.000 0.219 357 A C 1.967 179.627 177.584 0.128 0.000 1.176 357 A CA 1.644 53.740 52.037 0.098 0.000 0.631 357 A CB -0.283 18.764 19.000 0.078 0.000 0.814 357 A HN 0.317 nan 8.150 nan 0.000 0.446 358 K N -0.255 120.200 120.400 0.090 0.000 2.001 358 K HA -0.103 4.217 4.320 0.000 0.000 0.208 358 K C 1.667 178.307 176.600 0.067 0.000 1.048 358 K CA 1.406 57.740 56.287 0.078 0.000 0.932 358 K CB -0.240 32.297 32.500 0.062 0.000 0.715 358 K HN 0.372 nan 8.250 nan 0.000 0.437 359 N N 0.422 119.154 118.700 0.053 0.000 2.364 359 N HA -0.171 4.569 4.740 0.000 0.000 0.183 359 N C 1.653 177.187 175.510 0.040 0.000 1.022 359 N CA 1.163 54.224 53.050 0.019 0.000 0.883 359 N CB -0.218 38.271 38.487 0.004 0.000 0.965 359 N HN 0.366 nan 8.380 nan 0.000 0.438 360 H N 0.310 119.387 119.070 0.012 0.000 2.317 360 H HA 0.065 4.621 4.556 -0.000 0.000 0.304 360 H C 2.008 177.346 175.328 0.016 0.000 1.067 360 H CA 0.860 56.920 56.048 0.020 0.000 1.352 360 H CB -0.387 29.396 29.762 0.035 0.000 1.398 360 H HN -0.010 nan 8.280 nan 0.000 0.510 361 L N 1.112 122.382 121.223 0.079 0.000 2.013 361 L HA -0.190 4.150 4.340 0.000 0.000 0.212 361 L C 2.361 179.189 176.870 -0.070 0.000 1.073 361 L CA 1.729 56.571 54.840 0.003 0.000 0.753 361 L CB -0.681 41.411 42.059 0.055 0.000 0.890 361 L HN 0.262 nan 8.230 nan 0.000 0.432 362 R N -1.060 119.428 120.500 -0.019 0.000 2.115 362 R HA -0.205 4.135 4.340 0.000 0.000 0.239 362 R C 2.256 178.543 176.300 -0.021 0.000 1.133 362 R CA 1.960 58.070 56.100 0.016 0.000 0.935 362 R CB -0.939 29.385 30.300 0.041 0.000 0.853 362 R HN 0.397 nan 8.270 nan 0.000 0.433 363 S N 0.441 116.092 115.700 -0.083 0.000 2.383 363 S HA -0.175 4.295 4.470 0.000 0.000 0.229 363 S C 2.034 176.555 174.600 -0.131 0.000 1.030 363 S CA 1.294 59.434 58.200 -0.100 0.000 1.002 363 S CB -0.211 62.906 63.200 -0.139 0.000 0.829 363 S HN 0.522 nan 8.310 nan 0.000 0.467 364 A N 2.187 124.874 122.820 -0.223 0.000 1.902 364 A HA -0.127 4.193 4.320 0.000 0.000 0.217 364 A C 2.183 179.707 177.584 -0.099 0.000 1.181 364 A CA 1.768 53.695 52.037 -0.185 0.000 0.623 364 A CB -0.741 18.127 19.000 -0.220 0.000 0.818 364 A HN 0.701 nan 8.150 nan 0.000 0.443 365 M N -1.178 118.368 119.600 -0.090 0.000 2.062 365 M HA -0.070 4.410 4.480 0.000 0.000 0.259 365 M C 1.835 178.134 176.300 -0.003 0.000 1.076 365 M CA 2.323 57.586 55.300 -0.061 0.000 1.122 365 M CB -0.992 31.561 32.600 -0.079 0.000 1.312 365 M HN -0.011 nan 8.290 nan 0.000 0.412 366 V N 1.923 121.850 119.914 0.020 0.000 2.313 366 V HA -0.354 3.766 4.120 0.000 0.000 0.253 366 V C 3.105 179.206 176.094 0.012 0.000 1.070 366 V CA 2.437 64.759 62.300 0.037 0.000 1.057 366 V CB -1.563 30.295 31.823 0.059 0.000 0.653 366 V HN 0.739 nan 8.190 nan 0.000 0.450 367 A N -0.993 121.822 122.820 -0.009 0.000 1.908 367 A HA -0.315 4.005 4.320 0.000 0.000 0.218 367 A C 2.099 179.679 177.584 -0.006 0.000 1.181 367 A CA 2.036 54.065 52.037 -0.013 0.000 0.627 367 A CB -0.519 18.462 19.000 -0.031 0.000 0.818 367 A HN 0.687 nan 8.150 nan 0.000 0.445 368 Q N -0.705 119.092 119.800 -0.005 0.000 2.364 368 Q HA -0.005 4.335 4.340 0.000 0.000 0.209 368 Q C 0.340 176.338 176.000 -0.004 0.000 0.977 368 Q CA 0.595 56.399 55.803 0.001 0.000 0.885 368 Q CB -0.248 28.497 28.738 0.011 0.000 0.941 368 Q HN 0.630 nan 8.270 nan 0.000 0.464 369 L N 1.116 122.337 121.223 -0.004 0.000 3.084 369 L HA 0.249 4.589 4.340 0.000 0.000 0.238 369 L C -0.480 176.385 176.870 -0.008 0.000 1.327 369 L CA -0.379 54.452 54.840 -0.014 0.000 1.094 369 L CB 0.227 42.278 42.059 -0.013 0.000 1.477 369 L HN -0.082 nan 8.230 nan 0.000 0.514 370 D N 1.376 121.774 120.400 -0.004 0.000 2.493 370 D HA 0.554 5.194 4.640 0.000 0.000 0.235 370 D C 0.420 176.722 176.300 0.003 0.000 1.117 370 D CA 0.410 54.411 54.000 0.001 0.000 0.930 370 D CB 0.683 41.486 40.800 0.004 0.000 1.010 370 D HN 0.420 nan 8.370 nan 0.000 0.514 371 G N 1.074 109.874 108.800 -0.001 0.000 2.316 371 G HA2 -0.110 3.850 3.960 0.000 0.000 0.349 371 G HA3 -0.110 3.850 3.960 0.000 0.000 0.349 371 G C 0.782 175.681 174.900 -0.002 0.000 1.274 371 G CA 0.019 45.121 45.100 0.003 0.000 1.018 371 G HN 0.283 nan 8.290 nan 0.000 0.486 372 T N -2.908 111.650 114.554 0.007 0.000 2.925 372 T HA 0.105 4.455 4.350 0.000 0.000 0.245 372 T C 2.381 177.086 174.700 0.010 0.000 1.025 372 T CA 2.439 64.544 62.100 0.008 0.000 1.149 372 T CB -0.863 68.019 68.868 0.022 0.000 0.866 372 T HN 0.847 nan 8.240 nan 0.000 0.437 373 T N 3.617 118.189 114.554 0.029 0.000 2.624 373 T HA -0.077 4.273 4.350 0.000 0.000 0.268 373 T C -0.268 174.405 174.700 -0.044 0.000 1.041 373 T CA 1.896 64.001 62.100 0.009 0.000 1.159 373 T CB -1.598 67.302 68.868 0.053 0.000 0.863 373 T HN 0.460 nan 8.240 nan 0.000 0.434 374 P HA 0.048 nan 4.420 nan 0.000 0.225 374 P C 1.466 178.715 177.300 -0.085 0.000 1.148 374 P CA 0.665 63.741 63.100 -0.040 0.000 0.779 374 P CB -0.144 31.548 31.700 -0.013 0.000 0.780 375 V N 0.073 119.933 119.914 -0.089 0.000 2.331 375 V HA -0.158 3.962 4.120 0.000 0.000 0.242 375 V C 2.916 178.877 176.094 -0.222 0.000 1.034 375 V CA 1.713 63.936 62.300 -0.129 0.000 1.027 375 V CB -1.432 30.339 31.823 -0.087 0.000 0.667 375 V HN 0.151 nan 8.190 nan 0.000 0.457 376 C N 0.215 119.391 119.300 -0.206 0.000 2.411 376 C HA -0.143 4.317 4.460 0.000 0.000 0.279 376 C C 2.812 177.219 174.990 -0.972 0.000 1.288 376 C CA 1.426 60.215 59.018 -0.382 0.000 1.764 376 C CB -0.749 26.975 27.740 -0.028 0.000 1.974 376 C HN 0.710 nan 8.230 nan 0.000 0.498 377 E N 1.154 120.984 120.200 -0.617 0.000 2.038 377 E HA -0.168 4.182 4.350 0.000 0.000 0.195 377 E C 2.034 178.287 176.600 -0.579 0.000 1.000 377 E CA 2.392 58.447 56.400 -0.576 0.000 0.803 377 E CB -0.682 28.965 29.700 -0.089 0.000 0.750 377 E HN 0.510 nan 8.360 nan 0.000 0.448 378 T N 0.803 115.140 114.554 -0.361 0.000 2.652 378 T HA -0.133 4.217 4.350 0.000 0.000 0.267 378 T C 1.964 176.439 174.700 -0.375 0.000 1.039 378 T CA 1.806 63.737 62.100 -0.282 0.000 1.153 378 T CB -0.378 68.319 68.868 -0.286 0.000 0.863 378 T HN 0.166 nan 8.240 nan 0.000 0.428 379 I N 0.992 121.296 120.570 -0.444 0.000 2.127 379 I HA -0.137 4.033 4.170 0.000 0.000 0.241 379 I C 2.930 178.825 176.117 -0.370 0.000 1.075 379 I CA 1.396 62.489 61.300 -0.346 0.000 1.334 379 I CB -0.881 36.951 38.000 -0.279 0.000 1.040 379 I HN 0.332 nan 8.210 nan 0.000 0.405 380 G N 0.050 108.380 108.800 -0.782 0.000 2.469 380 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 380 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 380 G C 1.714 176.377 174.900 -0.394 0.000 1.136 380 G CA 1.303 45.923 45.100 -0.801 0.000 0.759 380 G HN 0.391 nan 8.290 nan 0.000 0.562 381 S N -0.562 114.890 115.700 -0.413 0.000 2.317 381 S HA 0.018 4.488 4.470 0.000 0.000 0.212 381 S C 1.832 176.373 174.600 -0.098 0.000 1.030 381 S CA 0.601 58.692 58.200 -0.181 0.000 0.970 381 S CB -0.702 62.416 63.200 -0.137 0.000 0.928 381 S HN 0.537 nan 8.310 nan 0.000 0.451 382 H N 1.395 120.374 119.070 -0.152 0.000 2.286 382 H HA -0.203 4.353 4.556 0.000 0.000 0.284 382 H C 2.090 177.407 175.328 -0.018 0.000 1.116 382 H CA 1.998 58.049 56.048 0.006 0.000 1.175 382 H CB -0.512 29.255 29.762 0.008 0.000 1.347 382 H HN 0.214 nan 8.280 nan 0.000 0.475 383 L N -0.269 121.007 121.223 0.088 0.000 1.943 383 L HA -0.235 4.105 4.340 0.000 0.000 0.215 383 L C 2.777 179.653 176.870 0.011 0.000 1.074 383 L CA 0.864 55.730 54.840 0.043 0.000 0.759 383 L CB -0.607 41.471 42.059 0.032 0.000 0.888 383 L HN 0.186 nan 8.230 nan 0.000 0.433 384 L N 0.266 121.489 121.223 -0.001 0.000 2.064 384 L HA -0.280 4.060 4.340 0.000 0.000 0.216 384 L C 2.283 179.123 176.870 -0.049 0.000 1.077 384 L CA 1.965 56.808 54.840 0.006 0.000 0.766 384 L CB -0.769 41.314 42.059 0.041 0.000 0.890 384 L HN 0.355 nan 8.230 nan 0.000 0.435 385 N N -2.207 116.371 118.700 -0.202 0.000 2.322 385 N HA -0.091 4.649 4.740 0.000 0.000 0.186 385 N C 1.818 177.144 175.510 -0.307 0.000 1.037 385 N CA 1.353 54.154 53.050 -0.416 0.000 0.869 385 N CB -0.396 37.388 38.487 -1.172 0.000 1.036 385 N HN 0.327 nan 8.380 nan 0.000 0.439 386 Y N 0.541 120.727 120.300 -0.189 0.000 2.475 386 Y HA 0.153 4.703 4.550 0.000 0.000 0.289 386 Y C 2.069 177.930 175.900 -0.065 0.000 1.121 386 Y CA 0.698 58.727 58.100 -0.119 0.000 1.257 386 Y CB -0.231 38.091 38.460 -0.230 0.000 1.026 386 Y HN 0.283 nan 8.280 nan 0.000 0.555 387 G N -0.074 108.777 108.800 0.084 0.000 2.956 387 G HA2 -0.286 3.674 3.960 0.000 0.000 0.210 387 G HA3 -0.286 3.674 3.960 0.000 0.000 0.210 387 G C 1.020 175.944 174.900 0.040 0.000 1.316 387 G CA 0.189 45.324 45.100 0.058 0.000 0.819 387 G HN 0.419 nan 8.290 nan 0.000 0.544 388 R N 0.130 120.645 120.500 0.025 0.000 2.544 388 R HA 0.864 5.204 4.340 0.000 0.000 0.205 388 R C 0.285 176.595 176.300 0.017 0.000 1.324 388 R CA -0.210 55.887 56.100 -0.005 0.000 1.008 388 R CB 0.328 30.598 30.300 -0.051 0.000 2.138 388 R HN 0.506 nan 8.270 nan 0.000 0.514 389 R N 0.460 120.958 120.500 -0.004 0.000 2.515 389 R HA 0.390 4.730 4.340 0.000 0.000 0.291 389 R C -1.658 174.654 176.300 0.020 0.000 1.046 389 R CA -0.423 55.744 56.100 0.111 0.000 0.914 389 R CB 0.933 31.252 30.300 0.031 0.000 1.191 389 R HN 0.697 nan 8.270 nan 0.000 0.435 390 I N 3.877 124.500 120.570 0.089 0.000 2.342 390 I HA 0.304 4.474 4.170 0.000 0.000 0.291 390 I C 0.385 176.374 176.117 -0.214 0.000 1.010 390 I CA -0.642 60.424 61.300 -0.390 0.000 1.308 390 I CB 1.676 38.907 38.000 -1.282 0.000 1.400 390 I HN 0.800 nan 8.210 nan 0.000 0.488 391 S N 6.262 121.833 115.700 -0.214 0.000 2.601 391 S HA 0.335 4.805 4.470 0.000 0.000 0.271 391 S C 1.168 175.763 174.600 -0.008 0.000 1.305 391 S CA -0.895 57.250 58.200 -0.092 0.000 1.022 391 S CB 1.491 64.641 63.200 -0.084 0.000 0.940 391 S HN 0.523 nan 8.310 nan 0.000 0.525 392 L N 0.912 122.180 121.223 0.075 0.000 2.127 392 L HA -0.138 4.202 4.340 0.000 0.000 0.211 392 L C 2.739 179.666 176.870 0.095 0.000 1.089 392 L CA 2.226 57.159 54.840 0.155 0.000 0.757 392 L CB -1.378 40.729 42.059 0.080 0.000 0.899 392 L HN 0.996 nan 8.230 nan 0.000 0.434 393 E N 0.257 120.460 120.200 0.004 0.000 2.077 393 E HA -0.250 4.100 4.350 0.000 0.000 0.193 393 E C 2.023 178.634 176.600 0.018 0.000 0.989 393 E CA 1.340 57.729 56.400 -0.019 0.000 0.800 393 E CB 0.107 29.776 29.700 -0.051 0.000 0.746 393 E HN 0.489 nan 8.360 nan 0.000 0.452 394 E N -0.058 120.134 120.200 -0.013 0.000 2.001 394 E HA -0.175 4.175 4.350 0.000 0.000 0.193 394 E C 1.825 178.483 176.600 0.096 0.000 0.994 394 E CA 1.136 57.511 56.400 -0.042 0.000 0.815 394 E CB -0.351 29.226 29.700 -0.205 0.000 0.770 394 E HN 0.400 nan 8.360 nan 0.000 0.453 395 W N 1.775 123.076 121.300 0.002 0.000 2.284 395 W HA -0.336 4.324 4.660 0.000 0.000 0.337 395 W C 2.412 178.957 176.519 0.043 0.000 1.322 395 W CA 0.968 58.325 57.345 0.021 0.000 1.245 395 W CB -0.631 28.855 29.460 0.044 0.000 1.141 395 W HN 0.347 nan 8.180 nan 0.000 0.465 396 D N -0.085 120.517 120.400 0.336 0.000 2.204 396 D HA -0.319 4.321 4.640 0.000 0.000 0.189 396 D C 2.119 178.529 176.300 0.184 0.000 1.006 396 D CA 2.586 56.723 54.000 0.227 0.000 0.855 396 D CB -0.696 40.220 40.800 0.194 0.000 0.946 396 D HN 0.137 nan 8.370 nan 0.000 0.448 397 S N -0.089 115.699 115.700 0.147 0.000 2.374 397 S HA -0.195 4.275 4.470 0.000 0.000 0.227 397 S C 2.094 176.768 174.600 0.123 0.000 1.037 397 S CA 1.400 59.667 58.200 0.112 0.000 1.024 397 S CB -0.238 63.006 63.200 0.073 0.000 0.861 397 S HN 0.295 nan 8.310 nan 0.000 0.456 398 R N -0.053 120.545 120.500 0.163 0.000 2.200 398 R HA 0.031 4.371 4.340 0.000 0.000 0.234 398 R C 2.066 178.465 176.300 0.164 0.000 1.127 398 R CA 1.487 57.694 56.100 0.179 0.000 0.989 398 R CB -0.313 30.160 30.300 0.288 0.000 0.869 398 R HN 0.514 nan 8.270 nan 0.000 0.459 399 I N -0.717 119.950 120.570 0.161 0.000 2.556 399 I HA -0.112 4.058 4.170 0.000 0.000 0.251 399 I C 1.799 177.978 176.117 0.103 0.000 1.105 399 I CA 0.619 61.994 61.300 0.125 0.000 1.436 399 I CB -0.001 38.070 38.000 0.118 0.000 1.139 399 I HN -0.007 nan 8.210 nan 0.000 0.438 400 S N 1.175 116.938 115.700 0.106 0.000 2.440 400 S HA -0.138 4.332 4.470 0.000 0.000 0.238 400 S C 2.046 176.689 174.600 0.072 0.000 1.010 400 S CA 1.256 59.508 58.200 0.087 0.000 0.972 400 S CB -0.239 63.016 63.200 0.092 0.000 0.774 400 S HN 0.519 nan 8.310 nan 0.000 0.501 401 A N 0.792 123.658 122.820 0.076 0.000 2.119 401 A HA 0.209 4.529 4.320 0.000 0.000 0.216 401 A C 0.969 178.589 177.584 0.059 0.000 1.152 401 A CA 0.238 52.313 52.037 0.064 0.000 0.708 401 A CB -0.140 18.900 19.000 0.067 0.000 0.805 401 A HN 0.279 nan 8.150 nan 0.000 0.460 402 V N 2.467 122.420 119.914 0.065 0.000 2.686 402 V HA 0.302 4.422 4.120 0.000 0.000 0.295 402 V C -0.170 175.952 176.094 0.048 0.000 1.055 402 V CA -0.134 62.201 62.300 0.058 0.000 1.050 402 V CB 1.108 32.971 31.823 0.068 0.000 0.984 402 V HN 0.695 nan 8.190 nan 0.000 0.482 403 D N 2.983 123.406 120.400 0.039 0.000 2.579 403 D HA 0.495 5.135 4.640 0.000 0.000 0.257 403 D C 0.587 176.902 176.300 0.024 0.000 1.176 403 D CA -0.007 54.011 54.000 0.030 0.000 0.914 403 D CB 2.086 42.901 40.800 0.024 0.000 1.431 403 D HN 0.472 nan 8.370 nan 0.000 0.454 404 A N 1.159 123.990 122.820 0.018 0.000 1.859 404 A HA -0.301 4.019 4.320 0.000 0.000 0.218 404 A C 2.089 179.676 177.584 0.005 0.000 1.242 404 A CA 2.373 54.416 52.037 0.011 0.000 0.661 404 A CB -0.831 18.172 19.000 0.004 0.000 0.842 404 A HN 0.647 nan 8.150 nan 0.000 0.455 405 R N -0.545 119.956 120.500 0.001 0.000 2.190 405 R HA -0.259 4.081 4.340 0.000 0.000 0.255 405 R C 2.241 178.540 176.300 -0.002 0.000 1.143 405 R CA 2.577 58.675 56.100 -0.004 0.000 0.965 405 R CB -0.933 29.366 30.300 -0.002 0.000 0.889 405 R HN 0.739 nan 8.270 nan 0.000 0.448 406 M N -0.181 119.424 119.600 0.009 0.000 2.117 406 M HA -0.172 4.308 4.480 0.000 0.000 0.262 406 M C 2.058 178.367 176.300 0.014 0.000 1.065 406 M CA 1.730 57.040 55.300 0.016 0.000 1.114 406 M CB 0.018 32.636 32.600 0.029 0.000 1.361 406 M HN -0.007 nan 8.290 nan 0.000 0.408 407 V N 0.759 120.683 119.914 0.016 0.000 2.237 407 V HA -0.292 3.828 4.120 0.000 0.000 0.245 407 V C 2.278 178.366 176.094 -0.010 0.000 1.046 407 V CA 2.227 64.535 62.300 0.014 0.000 1.007 407 V CB -0.966 30.871 31.823 0.023 0.000 0.638 407 V HN 0.507 nan 8.190 nan 0.000 0.445 408 R N 0.117 120.606 120.500 -0.019 0.000 2.133 408 R HA -0.214 4.126 4.340 0.000 0.000 0.247 408 R C 2.029 178.295 176.300 -0.056 0.000 1.151 408 R CA 1.901 57.975 56.100 -0.042 0.000 0.971 408 R CB -0.523 29.750 30.300 -0.045 0.000 0.866 408 R HN 0.592 nan 8.270 nan 0.000 0.447 409 D N -0.174 120.202 120.400 -0.040 0.000 2.123 409 D HA -0.082 4.558 4.640 0.000 0.000 0.200 409 D C 2.009 178.286 176.300 -0.038 0.000 0.976 409 D CA 1.109 55.082 54.000 -0.045 0.000 0.831 409 D CB -0.023 40.760 40.800 -0.028 0.000 0.974 409 D HN 0.043 nan 8.370 nan 0.000 0.469 410 V N 0.925 120.837 119.914 -0.004 0.000 2.453 410 V HA -0.206 3.914 4.120 0.000 0.000 0.247 410 V C 2.709 178.824 176.094 0.035 0.000 1.048 410 V CA 1.077 63.410 62.300 0.055 0.000 1.049 410 V CB -0.540 31.330 31.823 0.078 0.000 0.672 410 V HN 0.254 nan 8.190 nan 0.000 0.457 411 C N -0.355 118.905 119.300 -0.067 0.000 2.446 411 C HA -0.106 4.354 4.460 0.000 0.000 0.277 411 C C 3.155 178.050 174.990 -0.158 0.000 1.275 411 C CA 1.159 60.066 59.018 -0.184 0.000 1.727 411 C CB -1.040 26.596 27.740 -0.174 0.000 2.010 411 C HN 0.564 nan 8.230 nan 0.000 0.486 412 S N 0.522 116.159 115.700 -0.105 0.000 2.374 412 S HA -0.251 4.219 4.470 0.000 0.000 0.227 412 S C 1.945 176.495 174.600 -0.083 0.000 1.037 412 S CA 1.760 59.910 58.200 -0.083 0.000 1.024 412 S CB -0.362 62.762 63.200 -0.127 0.000 0.861 412 S HN 0.694 nan 8.310 nan 0.000 0.456 413 K N -0.127 120.192 120.400 -0.135 0.000 2.032 413 K HA -0.151 4.169 4.320 0.000 0.000 0.209 413 K C 1.403 177.772 176.600 -0.386 0.000 1.048 413 K CA 1.665 57.788 56.287 -0.274 0.000 0.927 413 K CB -0.204 32.075 32.500 -0.368 0.000 0.712 413 K HN 0.445 nan 8.250 nan 0.000 0.441 414 Y N -0.512 119.630 120.300 -0.263 0.000 2.462 414 Y HA 0.190 4.740 4.550 0.000 0.000 0.261 414 Y C 1.596 177.240 175.900 -0.426 0.000 1.146 414 Y CA -0.025 57.867 58.100 -0.346 0.000 1.283 414 Y CB 0.403 38.589 38.460 -0.458 0.000 1.090 414 Y HN 0.023 nan 8.280 nan 0.000 0.526 415 I N -2.645 117.755 120.570 -0.282 0.000 3.345 415 I HA -0.045 4.125 4.170 0.000 0.000 0.258 415 I C 0.241 176.261 176.117 -0.162 0.000 1.134 415 I CA -0.244 60.818 61.300 -0.396 0.000 1.457 415 I CB -0.128 37.498 38.000 -0.624 0.000 1.425 415 I HN -0.143 nan 8.210 nan 0.000 0.461 416 Y N 3.880 124.076 120.300 -0.173 0.000 2.895 416 Y HA -0.195 4.355 4.550 0.000 0.000 0.334 416 Y C 0.698 176.588 175.900 -0.017 0.000 1.261 416 Y CA 0.382 58.450 58.100 -0.055 0.000 1.560 416 Y CB -0.219 38.218 38.460 -0.039 0.000 1.253 416 Y HN 0.205 nan 8.280 nan 0.000 0.582 417 D N 3.430 123.561 120.400 -0.449 0.000 2.829 417 D HA -0.228 4.412 4.640 0.000 0.000 0.219 417 D C -1.001 175.246 176.300 -0.088 0.000 1.239 417 D CA 0.844 54.690 54.000 -0.257 0.000 0.685 417 D CB -0.420 40.170 40.800 -0.350 0.000 0.950 417 D HN 0.347 nan 8.370 nan 0.000 0.398 418 K N 0.235 120.614 120.400 -0.034 0.000 2.375 418 K HA 0.428 4.748 4.320 0.000 0.000 0.249 418 K C -0.376 176.277 176.600 0.088 0.000 0.942 418 K CA -0.619 55.678 56.287 0.016 0.000 0.806 418 K CB 1.796 34.288 32.500 -0.013 0.000 1.227 418 K HN 0.143 nan 8.250 nan 0.000 0.430 419 C N 4.137 123.526 119.300 0.148 0.000 2.482 419 C HA 0.398 4.858 4.460 0.000 0.000 0.378 419 C C -1.570 173.605 174.990 0.308 0.000 1.284 419 C CA -0.929 58.235 59.018 0.242 0.000 1.826 419 C CB -0.065 27.808 27.740 0.222 0.000 2.473 419 C HN 0.515 nan 8.230 nan 0.000 0.562 420 P HA 0.580 nan 4.420 nan 0.000 0.288 420 P C -1.320 176.154 177.300 0.291 0.000 1.297 420 P CA -0.419 62.874 63.100 0.323 0.000 0.864 420 P CB 1.558 33.403 31.700 0.241 0.000 1.237 421 A N 0.777 123.721 122.820 0.207 0.000 2.292 421 A HA 0.620 4.940 4.320 0.000 0.000 0.319 421 A C -0.937 176.678 177.584 0.051 0.000 1.206 421 A CA -0.523 51.539 52.037 0.042 0.000 0.835 421 A CB 0.007 18.953 19.000 -0.090 0.000 1.164 421 A HN 0.511 nan 8.150 nan 0.000 0.505 422 L N 2.146 123.400 121.223 0.051 0.000 2.365 422 L HA 0.784 5.124 4.340 0.000 0.000 0.273 422 L C -0.086 176.781 176.870 -0.004 0.000 1.000 422 L CA -0.008 54.847 54.840 0.025 0.000 0.819 422 L CB 1.906 44.021 42.059 0.094 0.000 1.284 422 L HN 0.831 nan 8.230 nan 0.000 0.418 423 A N 4.246 127.054 122.820 -0.021 0.000 2.340 423 A HA 0.906 5.226 4.320 0.000 0.000 0.297 423 A C -0.916 176.684 177.584 0.027 0.000 1.195 423 A CA -0.075 51.970 52.037 0.014 0.000 0.769 423 A CB 1.015 20.028 19.000 0.021 0.000 1.163 423 A HN 0.916 nan 8.150 nan 0.000 0.472 424 A N 2.104 124.953 122.820 0.048 0.000 2.331 424 A HA 0.782 5.102 4.320 0.000 0.000 0.320 424 A C -0.884 176.764 177.584 0.107 0.000 1.138 424 A CA -0.507 51.567 52.037 0.063 0.000 0.790 424 A CB 1.269 20.300 19.000 0.051 0.000 1.206 424 A HN 1.298 nan 8.150 nan 0.000 0.470 425 V N 1.677 121.675 119.914 0.139 0.000 2.733 425 V HA 0.842 4.962 4.120 0.000 0.000 0.306 425 V C 0.576 176.762 176.094 0.153 0.000 1.084 425 V CA 0.430 62.825 62.300 0.159 0.000 0.905 425 V CB 0.941 32.867 31.823 0.173 0.000 1.010 425 V HN 2.344 nan 8.190 nan 0.000 0.424 426 G N 5.696 114.571 108.800 0.124 0.000 2.378 426 G HA2 -0.028 3.932 3.960 0.000 0.000 0.198 426 G HA3 -0.028 3.932 3.960 0.000 0.000 0.198 426 G C -2.800 172.159 174.900 0.098 0.000 1.223 426 G CA -0.181 44.990 45.100 0.117 0.000 1.088 426 G HN 0.621 nan 8.290 nan 0.000 0.530 427 P HA 0.232 nan 4.420 nan 0.000 0.225 427 P C 1.154 178.505 177.300 0.085 0.000 1.768 427 P CA 0.071 63.220 63.100 0.081 0.000 0.943 427 P CB -1.117 30.630 31.700 0.079 0.000 1.936 428 I N -2.882 117.739 120.570 0.085 0.000 3.688 428 I HA 0.147 4.317 4.170 0.000 0.000 0.307 428 I C 1.293 177.453 176.117 0.072 0.000 1.287 428 I CA -0.049 61.304 61.300 0.088 0.000 1.192 428 I CB -0.787 37.265 38.000 0.087 0.000 1.043 428 I HN 0.005 nan 8.210 nan 0.000 0.442 429 E N 1.593 121.829 120.200 0.060 0.000 2.455 429 E HA -0.243 4.107 4.350 0.000 0.000 0.202 429 E C 1.874 178.503 176.600 0.048 0.000 1.045 429 E CA 0.780 57.209 56.400 0.048 0.000 0.872 429 E CB 0.131 29.855 29.700 0.039 0.000 0.792 429 E HN 0.754 nan 8.360 nan 0.000 0.542 430 Q N -0.470 119.365 119.800 0.059 0.000 2.350 430 Q HA 0.010 4.350 4.340 0.000 0.000 0.225 430 Q C 1.850 177.889 176.000 0.066 0.000 0.878 430 Q CA -0.165 55.669 55.803 0.053 0.000 0.935 430 Q CB 0.285 29.052 28.738 0.048 0.000 1.099 430 Q HN 0.272 nan 8.270 nan 0.000 0.527 431 L N 1.026 122.301 121.223 0.087 0.000 1.994 431 L HA 0.008 4.348 4.340 0.000 0.000 0.208 431 L C 0.405 177.322 176.870 0.078 0.000 1.071 431 L CA 1.306 56.208 54.840 0.103 0.000 0.745 431 L CB -0.597 41.531 42.059 0.116 0.000 0.892 431 L HN 0.246 nan 8.230 nan 0.000 0.431 432 L N 0.622 121.886 121.223 0.067 0.000 4.626 432 L HA -0.318 4.022 4.340 0.000 0.000 0.579 432 L C 0.146 177.052 176.870 0.059 0.000 1.101 432 L CA 1.226 56.101 54.840 0.059 0.000 0.492 432 L CB -0.595 41.492 42.059 0.047 0.000 0.303 432 L HN 0.664 nan 8.230 nan 0.000 1.159 433 D N 0.711 121.152 120.400 0.068 0.000 5.070 433 D HA -0.264 4.376 4.640 0.000 0.000 0.239 433 D C 0.164 176.521 176.300 0.095 0.000 1.194 433 D CA 1.128 55.176 54.000 0.081 0.000 1.284 433 D CB -0.241 40.594 40.800 0.058 0.000 0.729 433 D HN 0.500 nan 8.370 nan 0.000 0.365 434 Y N 5.143 125.454 120.300 0.018 0.000 2.097 434 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 434 Y C 2.138 178.055 175.900 0.029 0.000 1.152 434 Y CA 2.398 60.510 58.100 0.019 0.000 1.136 434 Y CB -0.286 38.177 38.460 0.004 0.000 0.975 434 Y HN 0.539 nan 8.280 nan 0.000 0.498 435 N N 0.300 119.107 118.700 0.178 0.000 2.106 435 N HA -0.298 4.442 4.740 0.000 0.000 0.200 435 N C 1.879 177.387 175.510 -0.003 0.000 1.014 435 N CA 2.067 55.176 53.050 0.099 0.000 0.891 435 N CB -0.457 38.088 38.487 0.098 0.000 1.069 435 N HN 0.340 nan 8.380 nan 0.000 0.490 436 R N 0.999 121.497 120.500 -0.003 0.000 2.082 436 R HA -0.023 4.317 4.340 0.000 0.000 0.234 436 R C 2.484 178.735 176.300 -0.082 0.000 1.136 436 R CA 0.815 56.901 56.100 -0.022 0.000 0.935 436 R CB -1.195 29.110 30.300 0.007 0.000 0.842 436 R HN 0.413 nan 8.270 nan 0.000 0.430 437 I N 0.678 121.177 120.570 -0.119 0.000 2.236 437 I HA -0.334 3.836 4.170 0.000 0.000 0.249 437 I C 2.637 178.601 176.117 -0.256 0.000 1.102 437 I CA 1.394 62.589 61.300 -0.175 0.000 1.365 437 I CB -0.362 37.503 38.000 -0.224 0.000 1.051 437 I HN 0.083 nan 8.210 nan 0.000 0.420 438 R N 1.504 121.792 120.500 -0.353 0.000 2.070 438 R HA -0.122 4.218 4.340 0.000 0.000 0.232 438 R C 2.352 178.601 176.300 -0.085 0.000 1.138 438 R CA 2.256 58.203 56.100 -0.256 0.000 0.936 438 R CB -0.869 29.347 30.300 -0.141 0.000 0.839 438 R HN 0.197 nan 8.270 nan 0.000 0.429 439 S N -0.309 115.341 115.700 -0.084 0.000 2.402 439 S HA -0.113 4.357 4.470 0.000 0.000 0.233 439 S C 1.743 175.961 174.600 -0.638 0.000 1.030 439 S CA 1.241 59.255 58.200 -0.310 0.000 1.003 439 S CB -0.692 62.399 63.200 -0.183 0.000 0.813 439 S HN 0.681 nan 8.310 nan 0.000 0.477 440 G N 0.614 109.231 108.800 -0.306 0.000 2.807 440 G HA2 -0.047 3.913 3.960 0.000 0.000 0.207 440 G HA3 -0.047 3.913 3.960 0.000 0.000 0.207 440 G C 0.798 175.592 174.900 -0.178 0.000 1.151 440 G CA 0.210 45.163 45.100 -0.245 0.000 0.800 440 G HN 0.341 nan 8.290 nan 0.000 0.523 441 M N -0.013 119.461 119.600 -0.210 0.000 2.453 441 M HA 0.306 4.786 4.480 0.000 0.000 0.239 441 M C -0.517 175.707 176.300 -0.127 0.000 1.151 441 M CA -0.270 54.996 55.300 -0.058 0.000 0.989 441 M CB -0.857 31.759 32.600 0.026 0.000 1.548 441 M HN 0.457 nan 8.290 nan 0.000 0.479 442 Y N -4.128 116.071 120.300 -0.167 0.000 2.521 442 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 442 Y C -1.011 175.056 175.900 0.279 0.000 1.151 442 Y CA -2.037 55.939 58.100 -0.207 0.000 1.054 442 Y CB 0.223 38.335 38.460 -0.580 0.000 1.338 442 Y HN 0.267 nan 8.280 nan 0.000 0.453 443 W N 3.300 124.813 121.300 0.355 0.000 3.079 443 W HA 0.165 4.825 4.660 0.000 0.000 0.460 443 W C -1.365 175.197 176.519 0.071 0.000 1.849 443 W CA 0.737 58.209 57.345 0.210 0.000 0.459 443 W CB -1.185 28.375 29.460 0.167 0.000 2.859 443 W HN 1.607 nan 8.180 nan 0.000 0.417 444 I N 0.000 120.396 120.570 -0.289 0.000 2.984 444 I HA 0.000 4.170 4.170 0.000 0.000 0.288 444 I CA 0.000 61.103 61.300 -0.329 0.000 1.566 444 I CB 0.000 37.903 38.000 -0.162 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494