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 1e2i_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTXX XXXXXXXXXX DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGT XXXXXXXXXX XXXGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.390 176.300 0.150 0.000 1.140 46 M CA 0.000 55.340 55.300 0.067 0.000 0.988 46 M CB 0.000 32.611 32.600 0.019 0.000 1.302 47 P HA 0.401 nan 4.420 nan 0.000 0.271 47 P C -0.185 177.182 177.300 0.112 0.000 1.244 47 P CA 0.261 63.424 63.100 0.105 0.000 0.793 47 P CB 0.459 32.192 31.700 0.054 0.000 0.984 48 T N -1.354 113.217 114.554 0.027 0.000 2.902 48 T HA 0.591 4.942 4.350 0.001 0.000 0.283 48 T C -0.389 174.294 174.700 -0.028 0.000 1.009 48 T CA -0.794 61.272 62.100 -0.057 0.000 1.051 48 T CB 1.157 69.945 68.868 -0.134 0.000 0.999 48 T HN 0.332 nan 8.240 nan 0.000 0.474 49 L N 2.195 123.401 121.223 -0.029 0.000 2.381 49 L HA 0.817 5.157 4.340 0.001 0.000 0.268 49 L C -1.669 175.198 176.870 -0.004 0.000 0.997 49 L CA -1.233 53.605 54.840 -0.004 0.000 0.818 49 L CB 1.973 44.052 42.059 0.033 0.000 1.310 49 L HN 0.797 nan 8.230 nan 0.000 0.416 50 L N 4.627 125.846 121.223 -0.008 0.000 2.343 50 L HA 0.611 4.952 4.340 0.001 0.000 0.278 50 L C -0.916 175.962 176.870 0.014 0.000 0.996 50 L CA -0.158 54.680 54.840 -0.003 0.000 0.831 50 L CB 1.136 43.174 42.059 -0.036 0.000 1.232 50 L HN 0.628 nan 8.230 nan 0.000 0.413 51 R N 4.148 124.692 120.500 0.073 0.000 2.294 51 R HA 0.759 5.099 4.340 0.001 0.000 0.319 51 R C -1.380 174.967 176.300 0.078 0.000 0.984 51 R CA -0.779 55.380 56.100 0.098 0.000 0.861 51 R CB 1.994 32.420 30.300 0.211 0.000 1.104 51 R HN 0.470 nan 8.270 nan 0.000 0.451 52 V N 4.575 124.496 119.914 0.011 0.000 2.482 52 V HA 0.287 4.407 4.120 0.001 0.000 0.295 52 V C -1.218 174.940 176.094 0.106 0.000 1.026 52 V CA -0.960 61.387 62.300 0.080 0.000 0.856 52 V CB 1.207 33.048 31.823 0.031 0.000 1.001 52 V HN 0.622 nan 8.190 nan 0.000 0.424 53 Y N 4.560 125.022 120.300 0.270 0.000 2.353 53 Y HA 0.571 5.121 4.550 0.001 0.000 0.340 53 Y C 0.396 176.428 175.900 0.221 0.000 0.972 53 Y CA -0.796 57.465 58.100 0.269 0.000 1.157 53 Y CB 1.187 39.763 38.460 0.193 0.000 1.157 53 Y HN 0.473 nan 8.280 nan 0.000 0.495 54 I N 4.445 125.224 120.570 0.348 0.000 2.301 54 I HA 0.172 4.342 4.170 0.001 0.000 0.292 54 I C -0.003 176.270 176.117 0.259 0.000 1.046 54 I CA 0.201 61.668 61.300 0.279 0.000 1.282 54 I CB 0.513 38.669 38.000 0.259 0.000 1.409 54 I HN 0.713 nan 8.210 nan 0.000 0.484 55 D N 3.654 124.179 120.400 0.210 0.000 2.898 55 D HA 0.711 5.351 4.640 0.001 0.000 0.266 55 D C -0.183 176.097 176.300 -0.033 0.000 1.173 55 D CA 0.219 54.301 54.000 0.138 0.000 1.078 55 D CB 2.382 43.302 40.800 0.201 0.000 1.326 55 D HN 0.624 nan 8.370 nan 0.000 0.622 56 G N 0.286 108.856 108.800 -0.383 0.000 2.592 56 G HA2 -0.055 3.906 3.960 0.001 0.000 0.684 56 G HA3 -0.055 3.906 3.960 0.001 0.000 0.684 56 G C -2.919 171.408 174.900 -0.954 0.000 1.291 56 G CA -0.828 43.725 45.100 -0.911 0.000 0.891 56 G HN 0.351 nan 8.290 nan 0.000 0.544 57 P HA 0.223 nan 4.420 nan 0.000 0.268 57 P C 0.256 177.607 177.300 0.084 0.000 1.205 57 P CA -0.028 62.998 63.100 -0.123 0.000 0.771 57 P CB 0.240 31.989 31.700 0.083 0.000 0.858 58 H N 0.610 119.808 119.070 0.214 0.000 2.660 58 H HA 0.304 4.860 4.556 0.001 0.000 0.374 58 H C 1.143 176.595 175.328 0.207 0.000 1.291 58 H CA 0.021 56.169 56.048 0.168 0.000 1.437 58 H CB -0.340 29.547 29.762 0.209 0.000 1.509 58 H HN 0.764 nan 8.280 nan 0.000 0.614 59 G N 0.700 109.548 108.800 0.079 0.000 2.176 59 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 59 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 59 G C 0.929 175.807 174.900 -0.037 0.000 0.979 59 G CA 0.501 45.625 45.100 0.040 0.000 0.641 59 G HN 0.575 nan 8.290 nan 0.000 0.530 60 M N -0.392 119.029 119.600 -0.298 0.000 2.486 60 M HA 0.347 4.828 4.480 0.001 0.000 0.264 60 M C 1.873 177.872 176.300 -0.501 0.000 1.125 60 M CA 1.650 56.602 55.300 -0.579 0.000 1.144 60 M CB 0.489 32.554 32.600 -0.892 0.000 1.353 60 M HN 1.109 nan 8.290 nan 0.000 0.466 61 G N 0.419 108.962 108.800 -0.428 0.000 2.240 61 G HA2 -0.116 3.844 3.960 0.001 0.000 0.181 61 G HA3 -0.116 3.844 3.960 0.001 0.000 0.181 61 G C 0.567 175.394 174.900 -0.121 0.000 1.028 61 G CA -0.339 44.639 45.100 -0.204 0.000 0.760 61 G HN 0.279 nan 8.290 nan 0.000 0.508 62 K N 0.922 121.210 120.400 -0.186 0.000 2.147 62 K HA 0.031 4.352 4.320 0.001 0.000 0.205 62 K C 2.068 178.743 176.600 0.124 0.000 1.049 62 K CA 1.275 57.593 56.287 0.051 0.000 0.936 62 K CB -0.296 32.251 32.500 0.078 0.000 0.722 62 K HN 0.660 nan 8.250 nan 0.000 0.446 77 D N 1.179 121.558 120.400 -0.035 0.000 2.525 77 D HA 0.197 4.837 4.640 0.001 0.000 0.229 77 D C 0.402 176.672 176.300 -0.049 0.000 1.202 77 D CA -0.240 53.737 54.000 -0.039 0.000 0.828 77 D CB 0.342 41.122 40.800 -0.033 0.000 1.008 77 D HN 0.450 nan 8.370 nan 0.000 0.493 78 I N -0.538 120.000 120.570 -0.053 0.000 2.685 78 I HA 0.356 4.526 4.170 0.001 0.000 0.289 78 I C -2.128 173.953 176.117 -0.061 0.000 1.292 78 I CA -0.757 60.505 61.300 -0.063 0.000 1.050 78 I CB 1.994 39.958 38.000 -0.060 0.000 1.301 78 I HN -0.276 nan 8.210 nan 0.000 0.425 79 V N 7.308 127.170 119.914 -0.087 0.000 2.604 79 V HA 0.400 4.520 4.120 0.001 0.000 0.305 79 V C -1.287 174.757 176.094 -0.083 0.000 1.043 79 V CA -0.619 61.628 62.300 -0.088 0.000 0.888 79 V CB 1.905 33.644 31.823 -0.140 0.000 0.995 79 V HN 0.611 nan 8.190 nan 0.000 0.429 80 Y N 4.359 124.548 120.300 -0.184 0.000 2.356 80 Y HA 0.610 5.160 4.550 0.001 0.000 0.334 80 Y C -0.317 175.460 175.900 -0.205 0.000 0.958 80 Y CA -1.036 56.949 58.100 -0.193 0.000 1.196 80 Y CB 1.607 40.003 38.460 -0.107 0.000 1.137 80 Y HN 0.383 nan 8.280 nan 0.000 0.485 81 V N 10.116 129.645 119.914 -0.641 0.000 2.356 81 V HA 0.257 4.377 4.120 0.001 0.000 0.258 81 V C -1.907 173.714 176.094 -0.787 0.000 1.065 81 V CA -1.423 60.456 62.300 -0.702 0.000 0.935 81 V CB 0.046 31.387 31.823 -0.802 0.000 1.061 81 V HN 0.670 nan 8.190 nan 0.000 0.484 82 P HA 0.169 nan 4.420 nan 0.000 0.277 82 P C -0.231 177.023 177.300 -0.077 0.000 1.271 82 P CA -0.644 62.154 63.100 -0.503 0.000 0.795 82 P CB 0.946 32.477 31.700 -0.282 0.000 1.101 83 E N 1.655 121.843 120.200 -0.020 0.000 2.417 83 E HA 0.031 4.381 4.350 0.001 0.000 0.261 83 E C -1.561 174.885 176.600 -0.257 0.000 1.000 83 E CA -1.639 54.746 56.400 -0.025 0.000 0.919 83 E CB 0.031 29.758 29.700 0.045 0.000 0.955 83 E HN 0.237 nan 8.360 nan 0.000 0.455 84 P HA -0.031 nan 4.420 nan 0.000 0.225 84 P C 0.281 176.966 177.300 -1.024 0.000 1.768 84 P CA 0.006 62.663 63.100 -0.739 0.000 0.943 84 P CB 0.100 31.323 31.700 -0.794 0.000 1.936 85 M N 1.644 120.867 119.600 -0.628 0.000 2.108 85 M HA -0.116 4.365 4.480 0.001 0.000 0.261 85 M C 1.578 177.773 176.300 -0.176 0.000 1.066 85 M CA 2.167 57.271 55.300 -0.325 0.000 1.107 85 M CB -1.435 31.121 32.600 -0.073 0.000 1.356 85 M HN -0.063 nan 8.290 nan 0.000 0.406 86 T N -0.728 113.716 114.554 -0.182 0.000 2.833 86 T HA -0.180 4.170 4.350 0.001 0.000 0.269 86 T C 1.489 176.117 174.700 -0.119 0.000 1.054 86 T CA 1.582 63.611 62.100 -0.119 0.000 1.135 86 T CB -0.603 68.197 68.868 -0.113 0.000 0.869 86 T HN 0.521 nan 8.240 nan 0.000 0.466 87 Y N 0.490 120.604 120.300 -0.309 0.000 2.200 87 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 87 Y C 2.002 177.893 175.900 -0.015 0.000 1.137 87 Y CA 1.125 59.089 58.100 -0.226 0.000 1.163 87 Y CB -0.230 38.016 38.460 -0.357 0.000 0.988 87 Y HN 0.207 nan 8.280 nan 0.000 0.518 88 W N 0.476 121.782 121.300 0.010 0.000 2.381 88 W HA -0.081 4.580 4.660 0.001 0.000 0.301 88 W C 2.343 178.814 176.519 -0.079 0.000 1.205 88 W CA 1.240 58.569 57.345 -0.027 0.000 1.285 88 W CB -1.030 28.441 29.460 0.018 0.000 1.133 88 W HN 0.123 nan 8.180 nan 0.000 0.521 89 R N -0.840 119.748 120.500 0.147 0.000 2.127 89 R HA 0.037 4.378 4.340 0.001 0.000 0.217 89 R C 1.686 177.977 176.300 -0.015 0.000 1.074 89 R CA 1.264 57.401 56.100 0.062 0.000 0.991 89 R CB -0.149 30.183 30.300 0.054 0.000 0.895 89 R HN 0.075 nan 8.270 nan 0.000 0.450 90 V N -0.529 119.344 119.914 -0.070 0.000 3.141 90 V HA 0.007 4.127 4.120 0.001 0.000 0.225 90 V C 1.836 177.818 176.094 -0.186 0.000 1.352 90 V CA 0.083 62.321 62.300 -0.103 0.000 1.316 90 V CB -0.131 31.646 31.823 -0.077 0.000 1.126 90 V HN 0.050 nan 8.190 nan 0.000 0.493 91 L N 1.303 122.367 121.223 -0.264 0.000 2.017 91 L HA 0.003 4.343 4.340 0.001 0.000 0.208 91 L C 2.501 179.034 176.870 -0.562 0.000 1.073 91 L CA 2.214 56.851 54.840 -0.338 0.000 0.745 91 L CB -0.952 40.973 42.059 -0.223 0.000 0.894 91 L HN 0.519 nan 8.230 nan 0.000 0.432 92 G N -1.028 107.085 108.800 -1.146 0.000 2.494 92 G HA2 0.379 4.339 3.960 0.001 0.000 0.216 92 G HA3 0.379 4.339 3.960 0.001 0.000 0.216 92 G C 0.407 175.100 174.900 -0.345 0.000 1.140 92 G CA 0.718 45.224 45.100 -0.990 0.000 0.801 92 G HN 0.487 nan 8.290 nan 0.000 0.536 93 A N -1.232 121.428 122.820 -0.267 0.000 2.515 93 A HA 0.625 4.945 4.320 0.001 0.000 0.292 93 A C -0.717 176.817 177.584 -0.083 0.000 1.065 93 A CA 0.058 52.025 52.037 -0.115 0.000 0.641 93 A CB 0.258 19.224 19.000 -0.056 0.000 1.306 93 A HN 0.626 nan 8.150 nan 0.000 0.441 94 S N 1.011 116.685 115.700 -0.045 0.000 2.430 94 S HA 0.466 4.936 4.470 0.001 0.000 0.289 94 S C -0.183 174.414 174.600 -0.005 0.000 1.143 94 S CA 0.190 58.374 58.200 -0.027 0.000 1.067 94 S CB -0.210 62.978 63.200 -0.020 0.000 0.964 94 S HN 0.792 nan 8.310 nan 0.000 0.485 95 E N 3.209 123.415 120.200 0.010 0.000 2.210 95 E HA -0.154 4.196 4.350 0.001 0.000 0.201 95 E C 0.855 177.474 176.600 0.032 0.000 1.339 95 E CA 0.986 57.404 56.400 0.030 0.000 0.699 95 E CB -2.333 27.380 29.700 0.021 0.000 1.126 95 E HN 0.822 nan 8.360 nan 0.000 0.355 96 T N -0.265 114.312 114.554 0.038 0.000 2.720 96 T HA -0.128 4.223 4.350 0.001 0.000 0.268 96 T C 2.024 176.719 174.700 -0.009 0.000 1.037 96 T CA 1.381 63.484 62.100 0.004 0.000 1.144 96 T CB 0.009 68.868 68.868 -0.015 0.000 0.864 96 T HN 0.364 nan 8.240 nan 0.000 0.444 97 I N 1.187 121.766 120.570 0.016 0.000 2.226 97 I HA -0.167 4.004 4.170 0.001 0.000 0.245 97 I C 2.888 179.100 176.117 0.159 0.000 1.100 97 I CA 1.011 62.350 61.300 0.065 0.000 1.374 97 I CB -0.418 37.612 38.000 0.051 0.000 1.057 97 I HN 0.206 nan 8.210 nan 0.000 0.413 98 A N 0.607 123.482 122.820 0.091 0.000 1.933 98 A HA -0.280 4.041 4.320 0.001 0.000 0.218 98 A C 2.162 179.796 177.584 0.084 0.000 1.175 98 A CA 2.150 54.238 52.037 0.085 0.000 0.628 98 A CB -1.006 18.017 19.000 0.039 0.000 0.814 98 A HN 0.587 nan 8.150 nan 0.000 0.444 99 N N -0.150 118.581 118.700 0.051 0.000 2.188 99 N HA -0.121 4.619 4.740 0.001 0.000 0.184 99 N C 1.803 177.326 175.510 0.021 0.000 1.018 99 N CA 1.373 54.442 53.050 0.031 0.000 0.858 99 N CB -0.181 38.315 38.487 0.015 0.000 0.989 99 N HN 0.536 nan 8.380 nan 0.000 0.426 100 I N 0.281 120.852 120.570 0.002 0.000 2.113 100 I HA -0.293 3.877 4.170 0.001 0.000 0.238 100 I C 1.812 177.856 176.117 -0.120 0.000 1.070 100 I CA 1.346 62.589 61.300 -0.095 0.000 1.332 100 I CB -0.537 37.349 38.000 -0.191 0.000 1.044 100 I HN 0.157 nan 8.210 nan 0.000 0.402 101 Y N 0.794 121.090 120.300 -0.007 0.000 2.224 101 Y HA -0.231 4.320 4.550 0.001 0.000 0.289 101 Y C 2.863 178.785 175.900 0.036 0.000 1.146 101 Y CA 1.688 59.798 58.100 0.017 0.000 1.182 101 Y CB -1.049 37.415 38.460 0.007 0.000 0.983 101 Y HN 0.138 nan 8.280 nan 0.000 0.524 102 T N -1.040 113.599 114.554 0.141 0.000 2.708 102 T HA -0.179 4.172 4.350 0.001 0.000 0.266 102 T C 1.938 176.707 174.700 0.116 0.000 1.037 102 T CA 1.972 64.134 62.100 0.103 0.000 1.146 102 T CB -0.579 68.323 68.868 0.058 0.000 0.865 102 T HN 0.358 nan 8.240 nan 0.000 0.435 103 T N 1.680 116.271 114.554 0.061 0.000 2.720 103 T HA -0.172 4.179 4.350 0.001 0.000 0.268 103 T C 2.110 176.830 174.700 0.033 0.000 1.037 103 T CA 1.599 63.721 62.100 0.037 0.000 1.144 103 T CB -0.325 68.547 68.868 0.006 0.000 0.864 103 T HN 0.331 nan 8.240 nan 0.000 0.444 104 Q N 0.310 120.119 119.800 0.015 0.000 2.119 104 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 104 Q C 2.075 178.107 176.000 0.054 0.000 0.972 104 Q CA 1.493 57.298 55.803 0.002 0.000 0.847 104 Q CB -0.407 28.305 28.738 -0.043 0.000 0.903 104 Q HN 0.692 nan 8.270 nan 0.000 0.433 105 H N 0.299 119.378 119.070 0.015 0.000 2.321 105 H HA -0.067 4.489 4.556 0.001 0.000 0.300 105 H C 1.728 177.063 175.328 0.013 0.000 1.087 105 H CA 1.759 57.823 56.048 0.026 0.000 1.319 105 H CB 0.237 30.027 29.762 0.047 0.000 1.379 105 H HN 0.246 nan 8.280 nan 0.000 0.501 106 R N 0.039 120.592 120.500 0.088 0.000 2.096 106 R HA -0.130 4.210 4.340 0.001 0.000 0.235 106 R C 2.559 178.837 176.300 -0.037 0.000 1.127 106 R CA 1.119 57.231 56.100 0.020 0.000 0.968 106 R CB -0.430 29.910 30.300 0.065 0.000 0.861 106 R HN 0.273 nan 8.270 nan 0.000 0.440 107 L N 1.609 122.815 121.223 -0.028 0.000 2.056 107 L HA -0.120 4.221 4.340 0.001 0.000 0.207 107 L C 1.354 178.185 176.870 -0.064 0.000 1.078 107 L CA 1.916 56.734 54.840 -0.037 0.000 0.749 107 L CB -0.424 41.617 42.059 -0.029 0.000 0.901 107 L HN -0.015 nan 8.230 nan 0.000 0.433 108 D N -0.648 119.700 120.400 -0.088 0.000 2.178 108 D HA -0.162 4.479 4.640 0.001 0.000 0.201 108 D C 1.925 178.145 176.300 -0.133 0.000 0.980 108 D CA 0.970 54.906 54.000 -0.106 0.000 0.842 108 D CB -0.067 40.664 40.800 -0.116 0.000 0.948 108 D HN 0.464 nan 8.370 nan 0.000 0.472 109 Q N -0.657 119.035 119.800 -0.180 0.000 2.403 109 Q HA 0.193 4.533 4.340 0.001 0.000 0.203 109 Q C 1.306 177.255 176.000 -0.086 0.000 0.932 109 Q CA 0.600 56.310 55.803 -0.156 0.000 0.945 109 Q CB 0.688 29.296 28.738 -0.217 0.000 1.045 109 Q HN 0.333 nan 8.270 nan 0.000 0.511 110 G N 1.444 110.204 108.800 -0.068 0.000 2.143 110 G HA2 -0.309 3.651 3.960 0.001 0.000 0.248 110 G HA3 -0.309 3.651 3.960 0.001 0.000 0.248 110 G C 0.659 175.542 174.900 -0.029 0.000 0.991 110 G CA 0.578 45.653 45.100 -0.042 0.000 0.689 110 G HN 0.454 nan 8.290 nan 0.000 0.522 111 E N -0.526 119.657 120.200 -0.029 0.000 2.285 111 E HA 0.202 4.552 4.350 0.001 0.000 0.194 111 E C 1.524 178.123 176.600 -0.003 0.000 0.997 111 E CA 1.118 57.512 56.400 -0.011 0.000 0.845 111 E CB 0.204 29.904 29.700 0.000 0.000 0.782 111 E HN 0.905 nan 8.360 nan 0.000 0.491 112 I N -2.582 117.984 120.570 -0.006 0.000 3.174 112 I HA 0.394 4.565 4.170 0.001 0.000 0.313 112 I C -0.065 176.049 176.117 -0.005 0.000 1.155 112 I CA -1.333 59.967 61.300 -0.001 0.000 0.977 112 I CB 2.042 40.045 38.000 0.005 0.000 1.248 112 I HN -0.231 nan 8.210 nan 0.000 0.453 113 S N 1.946 117.645 115.700 -0.001 0.000 2.669 113 S HA 0.621 5.091 4.470 0.001 0.000 0.270 113 S C 1.095 175.694 174.600 -0.002 0.000 1.225 113 S CA -0.097 58.101 58.200 -0.003 0.000 0.991 113 S CB 1.599 64.799 63.200 0.001 0.000 0.987 113 S HN 1.001 nan 8.310 nan 0.000 0.552 114 A N 1.365 124.183 122.820 -0.004 0.000 1.902 114 A HA 0.137 4.457 4.320 0.001 0.000 0.217 114 A C 2.165 179.755 177.584 0.009 0.000 1.181 114 A CA 1.720 53.756 52.037 -0.002 0.000 0.623 114 A CB -1.831 17.167 19.000 -0.004 0.000 0.818 114 A HN 1.128 nan 8.150 nan 0.000 0.443 115 G N -0.383 108.424 108.800 0.012 0.000 2.418 115 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 115 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 115 G C 1.186 176.096 174.900 0.018 0.000 1.158 115 G CA 1.193 46.305 45.100 0.019 0.000 0.771 115 G HN 0.436 nan 8.290 nan 0.000 0.545 116 D N 0.987 121.395 120.400 0.013 0.000 2.097 116 D HA -0.044 4.596 4.640 0.001 0.000 0.195 116 D C 2.829 179.138 176.300 0.015 0.000 0.989 116 D CA 1.307 55.315 54.000 0.014 0.000 0.827 116 D CB -0.429 40.377 40.800 0.010 0.000 0.966 116 D HN 0.292 nan 8.370 nan 0.000 0.456 117 A N 0.804 123.631 122.820 0.011 0.000 1.969 117 A HA 0.013 4.334 4.320 0.001 0.000 0.218 117 A C 2.278 179.872 177.584 0.017 0.000 1.169 117 A CA 1.944 53.987 52.037 0.009 0.000 0.635 117 A CB -0.557 18.443 19.000 -0.000 0.000 0.810 117 A HN 0.227 nan 8.150 nan 0.000 0.445 118 A N 0.059 122.894 122.820 0.026 0.000 1.933 118 A HA -0.001 4.320 4.320 0.001 0.000 0.218 118 A C 2.363 179.976 177.584 0.050 0.000 1.175 118 A CA 2.092 54.155 52.037 0.043 0.000 0.628 118 A CB -1.220 17.810 19.000 0.051 0.000 0.814 118 A HN 1.190 nan 8.150 nan 0.000 0.444 119 V N -1.956 117.981 119.914 0.039 0.000 2.358 119 V HA -0.168 3.952 4.120 0.001 0.000 0.246 119 V C 2.138 178.257 176.094 0.042 0.000 1.047 119 V CA 2.272 64.596 62.300 0.040 0.000 1.035 119 V CB -1.274 30.566 31.823 0.029 0.000 0.658 119 V HN 0.209 nan 8.190 nan 0.000 0.452 120 V N -0.105 119.827 119.914 0.031 0.000 2.261 120 V HA -0.237 3.883 4.120 0.001 0.000 0.246 120 V C 2.850 178.961 176.094 0.028 0.000 1.047 120 V CA 2.640 64.955 62.300 0.026 0.000 1.015 120 V CB -0.784 31.048 31.823 0.016 0.000 0.642 120 V HN 0.425 nan 8.190 nan 0.000 0.446 121 M N -0.010 119.605 119.600 0.025 0.000 2.065 121 M HA -0.171 4.310 4.480 0.001 0.000 0.259 121 M C 2.334 178.675 176.300 0.069 0.000 1.069 121 M CA 2.249 57.562 55.300 0.021 0.000 1.110 121 M CB -1.807 30.804 32.600 0.019 0.000 1.328 121 M HN 0.442 nan 8.290 nan 0.000 0.405 122 T N 0.001 114.625 114.554 0.117 0.000 2.665 122 T HA -0.162 4.189 4.350 0.001 0.000 0.268 122 T C 2.067 176.902 174.700 0.224 0.000 1.035 122 T CA 2.144 64.376 62.100 0.221 0.000 1.151 122 T CB -0.436 68.538 68.868 0.177 0.000 0.862 122 T HN 0.454 nan 8.240 nan 0.000 0.438 123 S N 0.840 116.618 115.700 0.130 0.000 2.368 123 S HA -0.058 4.412 4.470 0.001 0.000 0.225 123 S C 2.354 177.014 174.600 0.099 0.000 1.030 123 S CA 1.317 59.583 58.200 0.110 0.000 0.999 123 S CB -0.513 62.727 63.200 0.067 0.000 0.844 123 S HN 0.523 nan 8.310 nan 0.000 0.459 124 A N 0.981 123.836 122.820 0.058 0.000 1.969 124 A HA -0.037 4.283 4.320 0.001 0.000 0.218 124 A C 2.182 179.762 177.584 -0.006 0.000 1.169 124 A CA 1.223 53.268 52.037 0.014 0.000 0.635 124 A CB -0.537 18.446 19.000 -0.028 0.000 0.810 124 A HN 0.566 nan 8.150 nan 0.000 0.445 125 Q N -0.244 119.560 119.800 0.007 0.000 2.224 125 Q HA -0.067 4.273 4.340 0.001 0.000 0.203 125 Q C 2.035 178.035 176.000 -0.001 0.000 0.970 125 Q CA 0.770 56.516 55.803 -0.095 0.000 0.865 125 Q CB -0.453 28.125 28.738 -0.265 0.000 0.922 125 Q HN 0.624 nan 8.270 nan 0.000 0.445 126 I N 0.782 121.474 120.570 0.203 0.000 2.179 126 I HA -0.219 3.951 4.170 0.001 0.000 0.242 126 I C 1.966 178.196 176.117 0.189 0.000 1.088 126 I CA 1.433 62.896 61.300 0.271 0.000 1.357 126 I CB -1.260 36.897 38.000 0.260 0.000 1.051 126 I HN 0.181 nan 8.210 nan 0.000 0.409 127 T N 1.183 115.836 114.554 0.165 0.000 2.684 127 T HA -0.181 4.169 4.350 0.001 0.000 0.267 127 T C 1.984 176.861 174.700 0.294 0.000 1.036 127 T CA 1.254 63.500 62.100 0.243 0.000 1.148 127 T CB -0.140 68.826 68.868 0.163 0.000 0.863 127 T HN 0.134 nan 8.240 nan 0.000 0.436 128 M N 1.064 120.711 119.600 0.078 0.000 2.108 128 M HA -0.020 4.460 4.480 0.001 0.000 0.261 128 M C 2.733 179.172 176.300 0.230 0.000 1.066 128 M CA 1.592 56.853 55.300 -0.064 0.000 1.107 128 M CB -1.669 30.693 32.600 -0.397 0.000 1.356 128 M HN 0.415 nan 8.290 nan 0.000 0.406 129 G N -0.785 108.109 108.800 0.155 0.000 2.511 129 G HA2 -0.123 3.837 3.960 0.001 0.000 0.217 129 G HA3 -0.123 3.837 3.960 0.001 0.000 0.217 129 G C 1.568 176.514 174.900 0.077 0.000 1.133 129 G CA 0.140 45.366 45.100 0.209 0.000 0.792 129 G HN 0.269 nan 8.290 nan 0.000 0.539 130 M N 1.433 121.043 119.600 0.017 0.000 2.088 130 M HA -0.088 4.392 4.480 0.001 0.000 0.256 130 M C -0.493 175.645 176.300 -0.271 0.000 1.071 130 M CA 1.778 57.010 55.300 -0.115 0.000 1.097 130 M CB -1.312 31.225 32.600 -0.105 0.000 1.315 130 M HN 0.067 nan 8.290 nan 0.000 0.406 131 P HA -0.146 nan 4.420 nan 0.000 0.216 131 P C 0.962 178.217 177.300 -0.074 0.000 1.150 131 P CA 1.496 64.355 63.100 -0.402 0.000 0.837 131 P CB -0.424 30.917 31.700 -0.598 0.000 0.786 132 Y N -0.264 120.108 120.300 0.120 0.000 2.220 132 Y HA 0.020 4.570 4.550 0.001 0.000 0.291 132 Y C 2.615 178.524 175.900 0.015 0.000 1.129 132 Y CA 0.740 58.889 58.100 0.082 0.000 1.161 132 Y CB -1.771 36.717 38.460 0.046 0.000 0.997 132 Y HN -0.100 nan 8.280 nan 0.000 0.522 133 A N -0.514 122.400 122.820 0.155 0.000 1.898 133 A HA -0.103 4.218 4.320 0.001 0.000 0.216 133 A C 2.455 180.076 177.584 0.061 0.000 1.181 133 A CA 1.640 53.729 52.037 0.087 0.000 0.620 133 A CB -1.188 17.864 19.000 0.087 0.000 0.819 133 A HN 0.285 nan 8.150 nan 0.000 0.442 134 V N -0.422 119.518 119.914 0.043 0.000 2.453 134 V HA -0.166 3.955 4.120 0.001 0.000 0.247 134 V C 2.625 178.770 176.094 0.085 0.000 1.048 134 V CA 2.718 65.042 62.300 0.041 0.000 1.049 134 V CB -0.687 31.132 31.823 -0.007 0.000 0.672 134 V HN 0.624 nan 8.190 nan 0.000 0.457 135 T N -0.432 114.201 114.554 0.132 0.000 2.708 135 T HA -0.223 4.127 4.350 0.001 0.000 0.266 135 T C 1.596 176.373 174.700 0.129 0.000 1.037 135 T CA 2.055 64.259 62.100 0.173 0.000 1.146 135 T CB -0.360 68.646 68.868 0.229 0.000 0.865 135 T HN 0.680 nan 8.240 nan 0.000 0.435 136 D N 0.766 121.213 120.400 0.078 0.000 2.117 136 D HA -0.031 4.609 4.640 0.001 0.000 0.197 136 D C 2.195 178.532 176.300 0.062 0.000 0.987 136 D CA 1.117 55.140 54.000 0.038 0.000 0.829 136 D CB -0.219 40.560 40.800 -0.035 0.000 0.961 136 D HN 0.347 nan 8.370 nan 0.000 0.460 137 A N -0.029 122.827 122.820 0.059 0.000 1.933 137 A HA -0.101 4.219 4.320 0.001 0.000 0.218 137 A C 2.424 180.051 177.584 0.071 0.000 1.175 137 A CA 1.932 54.002 52.037 0.055 0.000 0.628 137 A CB -0.884 18.142 19.000 0.044 0.000 0.814 137 A HN 0.327 nan 8.150 nan 0.000 0.444 138 V N -2.773 117.199 119.914 0.096 0.000 2.591 138 V HA -0.045 4.076 4.120 0.001 0.000 0.249 138 V C 2.188 178.397 176.094 0.191 0.000 1.053 138 V CA 1.630 64.004 62.300 0.123 0.000 1.068 138 V CB -0.727 31.171 31.823 0.125 0.000 0.689 138 V HN 0.313 nan 8.190 nan 0.000 0.462 139 L N 1.572 122.911 121.223 0.193 0.000 2.179 139 L HA 0.339 4.680 4.340 0.001 0.000 0.208 139 L C 2.620 179.625 176.870 0.225 0.000 1.096 139 L CA 1.881 56.873 54.840 0.253 0.000 0.779 139 L CB -1.103 41.086 42.059 0.218 0.000 0.922 139 L HN 0.287 nan 8.230 nan 0.000 0.443 140 A N 0.797 123.700 122.820 0.137 0.000 1.884 140 A HA -0.199 4.121 4.320 0.001 0.000 0.219 140 A C 0.110 177.733 177.584 0.065 0.000 1.197 140 A CA 2.353 54.447 52.037 0.095 0.000 0.637 140 A CB -2.289 16.747 19.000 0.060 0.000 0.827 140 A HN 0.467 nan 8.150 nan 0.000 0.450 141 P HA -0.151 nan 4.420 nan 0.000 0.219 141 P C 0.875 178.093 177.300 -0.135 0.000 1.146 141 P CA 1.341 64.383 63.100 -0.097 0.000 0.808 141 P CB -0.296 31.288 31.700 -0.194 0.000 0.779 142 H N -1.626 117.480 119.070 0.060 0.000 2.551 142 H HA 0.089 4.646 4.556 0.001 0.000 0.266 142 H C 0.698 176.070 175.328 0.073 0.000 0.977 142 H CA 0.244 56.330 56.048 0.062 0.000 1.163 142 H CB 0.168 29.968 29.762 0.063 0.000 1.381 142 H HN 0.115 nan 8.280 nan 0.000 0.581 143 I N 1.827 122.500 120.570 0.172 0.000 2.352 143 I HA 0.149 4.320 4.170 0.001 0.000 0.290 143 I C 1.317 177.506 176.117 0.119 0.000 1.036 143 I CA 0.004 61.393 61.300 0.148 0.000 1.336 143 I CB 0.825 38.911 38.000 0.145 0.000 1.407 143 I HN 0.043 nan 8.210 nan 0.000 0.497 144 G N 4.496 113.375 108.800 0.132 0.000 2.641 144 G HA2 0.620 4.581 3.960 0.001 0.000 0.239 144 G HA3 0.620 4.581 3.960 0.001 0.000 0.239 144 G C 0.173 175.151 174.900 0.130 0.000 1.402 144 G CA -0.465 44.711 45.100 0.126 0.000 1.046 144 G HN 0.693 nan 8.290 nan 0.000 0.565 145 G N -1.288 107.597 108.800 0.143 0.000 2.580 145 G HA2 0.459 4.419 3.960 0.001 0.000 0.278 145 G HA3 0.459 4.419 3.960 0.001 0.000 0.278 145 G C -0.187 174.809 174.900 0.161 0.000 1.212 145 G CA -0.411 44.771 45.100 0.136 0.000 0.939 145 G HN 0.563 nan 8.290 nan 0.000 0.513 146 E N -0.994 119.281 120.200 0.125 0.000 2.415 146 E HA 0.303 4.653 4.350 0.001 0.000 0.262 146 E C 0.866 177.519 176.600 0.089 0.000 1.038 146 E CA 0.379 56.830 56.400 0.085 0.000 0.921 146 E CB 1.171 30.917 29.700 0.077 0.000 0.950 146 E HN 0.454 nan 8.360 nan 0.000 0.438 147 A N 2.386 125.169 122.820 -0.061 0.000 1.997 147 A HA 0.486 4.806 4.320 0.001 0.000 0.198 147 A C 0.675 178.225 177.584 -0.057 0.000 1.449 147 A CA 0.865 52.791 52.037 -0.184 0.000 0.908 147 A CB 0.693 19.279 19.000 -0.691 0.000 0.984 147 A HN 0.659 nan 8.150 nan 0.000 0.487 154 P HA 0.399 nan 4.420 nan 0.000 0.277 154 P C -2.569 174.711 177.300 -0.034 0.000 1.240 154 P CA -1.028 62.052 63.100 -0.033 0.000 0.798 154 P CB -0.222 31.460 31.700 -0.029 0.000 0.979 155 P HA 0.170 nan 4.420 nan 0.000 0.277 155 P C 0.428 177.710 177.300 -0.031 0.000 1.240 155 P CA -0.401 62.675 63.100 -0.040 0.000 0.798 155 P CB 0.790 32.462 31.700 -0.046 0.000 0.979 156 A N 2.035 124.841 122.820 -0.023 0.000 1.933 156 A HA -0.016 4.304 4.320 0.001 0.000 0.218 156 A C 0.834 178.403 177.584 -0.025 0.000 1.175 156 A CA 1.441 53.468 52.037 -0.016 0.000 0.628 156 A CB -0.654 18.344 19.000 -0.003 0.000 0.814 156 A HN 0.535 nan 8.150 nan 0.000 0.444 157 L N -1.883 119.321 121.223 -0.031 0.000 2.482 157 L HA 0.559 4.900 4.340 0.001 0.000 0.263 157 L C -1.246 175.593 176.870 -0.051 0.000 0.957 157 L CA 0.069 54.884 54.840 -0.043 0.000 0.836 157 L CB 2.359 44.391 42.059 -0.044 0.000 1.324 157 L HN -0.063 nan 8.230 nan 0.000 0.406 158 T N 5.497 120.011 114.554 -0.066 0.000 2.815 158 T HA 0.494 4.845 4.350 0.001 0.000 0.289 158 T C -0.838 173.792 174.700 -0.117 0.000 1.000 158 T CA -0.201 61.854 62.100 -0.076 0.000 0.958 158 T CB 0.896 69.721 68.868 -0.071 0.000 0.944 158 T HN 0.540 nan 8.240 nan 0.000 0.442 159 L N 5.534 126.665 121.223 -0.153 0.000 2.276 159 L HA 0.525 4.866 4.340 0.001 0.000 0.286 159 L C -0.903 175.739 176.870 -0.379 0.000 1.024 159 L CA -0.895 53.751 54.840 -0.324 0.000 0.826 159 L CB 0.455 42.302 42.059 -0.354 0.000 1.211 159 L HN 0.501 nan 8.230 nan 0.000 0.422 160 I N 5.068 125.455 120.570 -0.305 0.000 2.315 160 I HA 0.286 4.456 4.170 0.001 0.000 0.291 160 I C -0.244 175.756 176.117 -0.196 0.000 1.006 160 I CA -0.094 61.133 61.300 -0.121 0.000 1.265 160 I CB 0.829 38.865 38.000 0.059 0.000 1.387 160 I HN 0.340 nan 8.210 nan 0.000 0.475 161 F N 3.509 123.396 119.950 -0.107 0.000 2.458 161 F HA 0.298 4.826 4.527 0.001 0.000 0.330 161 F C 0.849 176.691 175.800 0.070 0.000 1.082 161 F CA -0.764 57.168 58.000 -0.113 0.000 0.995 161 F CB 1.041 39.934 39.000 -0.179 0.000 1.170 161 F HN 0.348 nan 8.300 nan 0.000 0.478 162 D N 3.815 124.345 120.400 0.217 0.000 2.441 162 D HA 0.337 4.977 4.640 0.001 0.000 0.221 162 D C -0.193 176.282 176.300 0.292 0.000 1.156 162 D CA 0.149 54.307 54.000 0.263 0.000 0.896 162 D CB -0.020 40.875 40.800 0.159 0.000 1.028 162 D HN 0.568 nan 8.370 nan 0.000 0.509 163 R N 1.229 121.889 120.500 0.268 0.000 3.415 163 R HA -0.164 4.176 4.340 0.001 0.000 0.423 163 R C -0.510 175.856 176.300 0.109 0.000 0.781 163 R CA -0.114 56.066 56.100 0.134 0.000 1.292 163 R CB -0.669 29.579 30.300 -0.086 0.000 2.124 163 R HN 0.641 nan 8.270 nan 0.000 0.482 164 H N 2.013 121.016 119.070 -0.112 0.000 2.616 164 H HA 0.263 4.819 4.556 0.001 0.000 0.353 164 H C -1.897 173.218 175.328 -0.355 0.000 1.170 164 H CA -2.177 53.707 56.048 -0.274 0.000 1.212 164 H CB 2.139 31.683 29.762 -0.363 0.000 1.653 164 H HN 0.196 nan 8.280 nan 0.000 0.537 165 P HA -0.174 nan 4.420 nan 0.000 0.217 165 P C 1.647 178.898 177.300 -0.082 0.000 1.148 165 P CA 1.947 64.857 63.100 -0.317 0.000 0.834 165 P CB -0.132 31.349 31.700 -0.365 0.000 0.783 166 I N -4.121 116.533 120.570 0.140 0.000 2.700 166 I HA -0.164 4.007 4.170 0.001 0.000 0.261 166 I C 1.948 178.113 176.117 0.080 0.000 1.219 166 I CA 1.387 62.763 61.300 0.127 0.000 1.463 166 I CB -1.060 37.020 38.000 0.133 0.000 1.092 166 I HN -0.168 nan 8.210 nan 0.000 0.452 167 A N 1.729 124.609 122.820 0.099 0.000 1.877 167 A HA 0.056 4.377 4.320 0.001 0.000 0.216 167 A C 2.509 180.208 177.584 0.191 0.000 1.186 167 A CA 1.893 54.064 52.037 0.224 0.000 0.620 167 A CB -0.790 18.323 19.000 0.189 0.000 0.822 167 A HN 0.575 nan 8.150 nan 0.000 0.443 168 A N -1.326 121.535 122.820 0.069 0.000 2.147 168 A HA 0.419 4.740 4.320 0.001 0.000 0.211 168 A C 1.611 179.121 177.584 -0.124 0.000 1.160 168 A CA 0.538 52.590 52.037 0.025 0.000 0.781 168 A CB -0.176 18.934 19.000 0.184 0.000 0.842 168 A HN 0.400 nan 8.150 nan 0.000 0.475 169 L N -1.144 120.055 121.223 -0.040 0.000 2.769 169 L HA 0.329 4.670 4.340 0.001 0.000 0.240 169 L C 1.163 178.053 176.870 0.033 0.000 1.163 169 L CA 0.048 54.882 54.840 -0.011 0.000 0.962 169 L CB 0.760 42.888 42.059 0.116 0.000 1.258 169 L HN 0.425 nan 8.230 nan 0.000 0.513 170 L N -3.143 118.071 121.223 -0.015 0.000 1.665 170 L HA 0.096 4.436 4.340 0.001 0.000 0.152 170 L C 1.756 178.586 176.870 -0.066 0.000 1.320 170 L CA 0.932 55.768 54.840 -0.007 0.000 1.147 170 L CB -0.312 41.732 42.059 -0.024 0.000 2.398 170 L HN -0.045 nan 8.230 nan 0.000 0.483 171 C N 0.051 119.276 119.300 -0.124 0.000 2.462 171 C HA -0.062 4.399 4.460 0.001 0.000 0.278 171 C C 2.455 177.290 174.990 -0.257 0.000 1.253 171 C CA 1.199 60.028 59.018 -0.315 0.000 1.713 171 C CB -1.094 26.248 27.740 -0.662 0.000 2.049 171 C HN 0.638 nan 8.230 nan 0.000 0.477 172 Y N 1.378 121.628 120.300 -0.084 0.000 2.181 172 Y HA -0.081 4.470 4.550 0.000 0.000 0.288 172 Y C 0.025 175.875 175.900 -0.083 0.000 1.146 172 Y CA 1.870 59.934 58.100 -0.060 0.000 1.164 172 Y CB -1.978 36.443 38.460 -0.065 0.000 0.982 172 Y HN 0.309 nan 8.280 nan 0.000 0.515 173 P HA -0.202 nan 4.420 nan 0.000 0.215 173 P C 1.445 178.777 177.300 0.053 0.000 1.157 173 P CA 2.388 65.489 63.100 0.001 0.000 0.868 173 P CB -0.144 31.529 31.700 -0.045 0.000 0.788 174 A N -0.146 122.685 122.820 0.018 0.000 1.933 174 A HA -0.132 4.188 4.320 0.001 0.000 0.218 174 A C 2.298 179.890 177.584 0.012 0.000 1.175 174 A CA 2.123 54.174 52.037 0.022 0.000 0.628 174 A CB -1.610 17.352 19.000 -0.064 0.000 0.814 174 A HN 0.195 nan 8.150 nan 0.000 0.444 175 A N -0.575 122.200 122.820 -0.074 0.000 1.898 175 A HA -0.112 4.209 4.320 0.001 0.000 0.216 175 A C 2.186 179.741 177.584 -0.048 0.000 1.181 175 A CA 1.292 53.272 52.037 -0.094 0.000 0.620 175 A CB -0.384 18.510 19.000 -0.177 0.000 0.819 175 A HN 0.376 nan 8.150 nan 0.000 0.442 176 R N -1.549 118.946 120.500 -0.009 0.000 2.115 176 R HA -0.109 4.232 4.340 0.001 0.000 0.230 176 R C 1.958 178.263 176.300 0.008 0.000 1.111 176 R CA 1.444 57.539 56.100 -0.008 0.000 0.976 176 R CB -1.029 29.273 30.300 0.004 0.000 0.870 176 R HN 0.771 nan 8.270 nan 0.000 0.445 177 Y N 1.585 121.858 120.300 -0.045 0.000 2.181 177 Y HA -0.142 4.409 4.550 0.000 0.000 0.288 177 Y C 1.966 177.822 175.900 -0.073 0.000 1.146 177 Y CA 1.378 59.449 58.100 -0.049 0.000 1.164 177 Y CB -0.492 37.933 38.460 -0.058 0.000 0.982 177 Y HN -0.086 nan 8.280 nan 0.000 0.515 178 L N -0.198 120.836 121.223 -0.315 0.000 2.275 178 L HA -0.179 4.161 4.340 0.001 0.000 0.215 178 L C 1.762 178.466 176.870 -0.277 0.000 1.119 178 L CA 0.709 55.322 54.840 -0.378 0.000 0.790 178 L CB -0.388 41.556 42.059 -0.192 0.000 0.919 178 L HN 0.320 nan 8.230 nan 0.000 0.443 179 M N -0.608 118.876 119.600 -0.192 0.000 2.494 179 M HA 0.208 4.689 4.480 0.001 0.000 0.232 179 M C 1.413 177.633 176.300 -0.132 0.000 1.137 179 M CA 0.485 55.704 55.300 -0.134 0.000 1.012 179 M CB -0.525 32.022 32.600 -0.089 0.000 1.567 179 M HN 0.329 nan 8.290 nan 0.000 0.486 180 G N 1.419 110.107 108.800 -0.187 0.000 2.203 180 G HA2 -0.267 3.693 3.960 0.001 0.000 0.263 180 G HA3 -0.267 3.693 3.960 0.001 0.000 0.263 180 G C 0.614 175.473 174.900 -0.068 0.000 1.012 180 G CA 0.745 45.758 45.100 -0.145 0.000 0.749 180 G HN 0.593 nan 8.290 nan 0.000 0.512 181 S N -1.683 113.991 115.700 -0.044 0.000 2.663 181 S HA 0.729 5.199 4.470 0.001 0.000 0.243 181 S C 0.318 174.936 174.600 0.031 0.000 1.009 181 S CA 0.067 58.260 58.200 -0.012 0.000 0.988 181 S CB 0.474 63.657 63.200 -0.029 0.000 0.896 181 S HN 0.478 nan 8.310 nan 0.000 0.502 182 M N 2.234 121.877 119.600 0.072 0.000 2.413 182 M HA 0.323 4.803 4.480 0.001 0.000 0.287 182 M C -0.863 175.555 176.300 0.196 0.000 1.186 182 M CA -0.307 55.071 55.300 0.129 0.000 0.927 182 M CB 2.652 35.341 32.600 0.147 0.000 1.715 182 M HN 0.325 nan 8.290 nan 0.000 0.478 183 T N -0.829 113.818 114.554 0.155 0.000 2.882 183 T HA 0.413 4.763 4.350 0.001 0.000 0.287 183 T C -2.064 172.691 174.700 0.093 0.000 1.014 183 T CA -1.357 60.830 62.100 0.146 0.000 1.049 183 T CB 0.651 69.567 68.868 0.081 0.000 1.001 183 T HN 0.429 nan 8.240 nan 0.000 0.525 184 P HA -0.060 nan 4.420 nan 0.000 0.219 184 P C 1.225 178.444 177.300 -0.135 0.000 1.150 184 P CA 1.015 63.949 63.100 -0.277 0.000 0.814 184 P CB 0.084 31.503 31.700 -0.469 0.000 0.787 185 Q N 0.284 120.013 119.800 -0.118 0.000 2.119 185 Q HA -0.040 4.300 4.340 0.001 0.000 0.201 185 Q C 2.419 178.445 176.000 0.043 0.000 0.972 185 Q CA 1.926 57.704 55.803 -0.042 0.000 0.847 185 Q CB -1.283 27.487 28.738 0.054 0.000 0.903 185 Q HN 0.204 nan 8.270 nan 0.000 0.433 186 A N 0.203 123.052 122.820 0.048 0.000 1.898 186 A HA -0.128 4.192 4.320 0.001 0.000 0.216 186 A C 2.324 179.990 177.584 0.137 0.000 1.181 186 A CA 1.338 53.407 52.037 0.055 0.000 0.620 186 A CB -0.793 18.267 19.000 0.101 0.000 0.819 186 A HN 0.221 nan 8.150 nan 0.000 0.442 187 V N 0.235 120.257 119.914 0.180 0.000 2.332 187 V HA -0.271 3.849 4.120 0.001 0.000 0.248 187 V C 2.491 178.685 176.094 0.168 0.000 1.055 187 V CA 2.028 64.474 62.300 0.243 0.000 1.038 187 V CB -0.738 31.201 31.823 0.193 0.000 0.651 187 V HN 0.578 nan 8.190 nan 0.000 0.450 188 L N -0.204 121.050 121.223 0.052 0.000 2.291 188 L HA -0.048 4.293 4.340 0.001 0.000 0.214 188 L C 2.612 179.498 176.870 0.027 0.000 1.120 188 L CA 0.999 55.822 54.840 -0.028 0.000 0.799 188 L CB -0.683 41.341 42.059 -0.058 0.000 0.925 188 L HN 0.359 nan 8.230 nan 0.000 0.446 189 A N -0.004 122.825 122.820 0.015 0.000 1.930 189 A HA -0.162 4.159 4.320 0.001 0.000 0.217 189 A C 1.955 179.482 177.584 -0.095 0.000 1.175 189 A CA 1.265 53.258 52.037 -0.074 0.000 0.627 189 A CB -0.553 18.347 19.000 -0.167 0.000 0.815 189 A HN 0.273 nan 8.150 nan 0.000 0.443 190 F N -0.245 119.720 119.950 0.025 0.000 2.113 190 F HA -0.106 4.422 4.527 0.001 0.000 0.297 190 F C 2.460 178.266 175.800 0.010 0.000 1.103 190 F CA 1.383 59.399 58.000 0.027 0.000 1.248 190 F CB -0.702 38.322 39.000 0.040 0.000 0.999 190 F HN 0.010 nan 8.300 nan 0.000 0.475 191 V N 0.133 120.147 119.914 0.166 0.000 2.332 191 V HA -0.340 3.781 4.120 0.001 0.000 0.248 191 V C 2.581 178.697 176.094 0.038 0.000 1.055 191 V CA 1.822 64.157 62.300 0.058 0.000 1.038 191 V CB -1.402 30.392 31.823 -0.049 0.000 0.651 191 V HN 0.372 nan 8.190 nan 0.000 0.450 192 A N -0.561 122.276 122.820 0.028 0.000 2.024 192 A HA -0.106 4.214 4.320 0.001 0.000 0.220 192 A C 2.005 179.604 177.584 0.025 0.000 1.164 192 A CA 1.510 53.559 52.037 0.020 0.000 0.643 192 A CB -0.457 18.551 19.000 0.013 0.000 0.806 192 A HN 0.566 nan 8.150 nan 0.000 0.451 193 L N -0.265 120.986 121.223 0.046 0.000 2.611 193 L HA 0.253 4.593 4.340 0.001 0.000 0.229 193 L C -0.062 176.847 176.870 0.065 0.000 1.137 193 L CA -0.414 54.458 54.840 0.054 0.000 0.901 193 L CB -0.165 41.936 42.059 0.070 0.000 1.098 193 L HN 0.249 nan 8.230 nan 0.000 0.456 194 I N 2.154 122.761 120.570 0.061 0.000 2.668 194 I HA 0.031 4.201 4.170 0.001 0.000 0.285 194 I C -1.746 174.389 176.117 0.031 0.000 1.168 194 I CA -1.610 59.720 61.300 0.050 0.000 1.424 194 I CB 0.277 38.305 38.000 0.047 0.000 1.377 194 I HN -0.127 nan 8.210 nan 0.000 0.560 195 P HA 0.140 nan 4.420 nan 0.000 0.269 195 P C -2.467 174.843 177.300 0.017 0.000 1.209 195 P CA -1.236 61.870 63.100 0.010 0.000 0.776 195 P CB -0.339 31.355 31.700 -0.010 0.000 0.876 196 P HA 0.006 nan 4.420 nan 0.000 0.264 196 P C -0.305 177.012 177.300 0.029 0.000 1.183 196 P CA 0.585 63.697 63.100 0.021 0.000 0.763 196 P CB -0.138 31.573 31.700 0.017 0.000 0.807 197 T N 4.981 119.551 114.554 0.027 0.000 2.738 197 T HA 0.184 4.534 4.350 0.001 0.000 0.293 197 T C 0.421 175.145 174.700 0.040 0.000 0.913 197 T CA -0.261 61.857 62.100 0.029 0.000 1.103 197 T CB -0.191 68.676 68.868 -0.002 0.000 0.880 197 T HN 0.073 nan 8.240 nan 0.000 0.526 198 L N 5.362 126.623 121.223 0.064 0.000 2.456 198 L HA 0.442 4.782 4.340 0.001 0.000 0.257 198 L C -1.842 175.091 176.870 0.105 0.000 1.162 198 L CA -2.834 52.056 54.840 0.084 0.000 0.808 198 L CB -0.537 41.585 42.059 0.104 0.000 1.136 198 L HN 0.345 nan 8.230 nan 0.000 0.466 199 P HA 0.188 nan 4.420 nan 0.000 0.268 199 P C 0.456 177.866 177.300 0.183 0.000 1.208 199 P CA 0.312 63.499 63.100 0.146 0.000 0.777 199 P CB 0.442 32.218 31.700 0.127 0.000 0.875 200 G N 1.030 109.977 108.800 0.244 0.000 2.198 200 G HA2 -0.217 3.744 3.960 0.001 0.000 0.257 200 G HA3 -0.217 3.744 3.960 0.001 0.000 0.257 200 G C 0.071 175.157 174.900 0.310 0.000 1.042 200 G CA 0.029 45.280 45.100 0.252 0.000 0.791 200 G HN 0.580 nan 8.290 nan 0.000 0.502 201 T N 1.936 116.680 114.554 0.317 0.000 3.176 201 T HA 0.303 4.653 4.350 0.001 0.000 0.301 201 T C 0.361 175.253 174.700 0.321 0.000 1.115 201 T CA -0.359 61.906 62.100 0.275 0.000 1.027 201 T CB 0.044 68.955 68.868 0.072 0.000 1.063 201 T HN 0.390 nan 8.240 nan 0.000 0.669 202 N N 4.060 123.017 118.700 0.429 0.000 2.414 202 N HA 0.319 5.059 4.740 0.001 0.000 0.256 202 N C -0.529 175.249 175.510 0.447 0.000 1.029 202 N CA -0.236 53.096 53.050 0.471 0.000 0.948 202 N CB 1.596 40.290 38.487 0.346 0.000 1.102 202 N HN 0.509 nan 8.380 nan 0.000 0.496 203 I N 2.247 123.039 120.570 0.370 0.000 2.354 203 I HA 0.205 4.375 4.170 0.001 0.000 0.286 203 I C -0.129 176.172 176.117 0.306 0.000 1.007 203 I CA -0.972 60.490 61.300 0.270 0.000 1.167 203 I CB 1.645 39.675 38.000 0.051 0.000 1.320 203 I HN 0.014 nan 8.210 nan 0.000 0.458 204 V N 7.569 127.658 119.914 0.292 0.000 2.385 204 V HA 0.345 4.466 4.120 0.001 0.000 0.269 204 V C 0.278 176.493 176.094 0.200 0.000 1.043 204 V CA -0.287 62.166 62.300 0.255 0.000 0.906 204 V CB 0.924 32.866 31.823 0.199 0.000 0.995 204 V HN 0.495 nan 8.190 nan 0.000 0.467 205 L N 3.940 125.266 121.223 0.171 0.000 2.334 205 L HA 0.800 5.140 4.340 0.001 0.000 0.272 205 L C 0.806 177.765 176.870 0.148 0.000 1.020 205 L CA -0.460 54.458 54.840 0.129 0.000 0.812 205 L CB 1.815 43.949 42.059 0.125 0.000 1.264 205 L HN 0.715 nan 8.230 nan 0.000 0.439 206 G N 0.460 109.350 108.800 0.150 0.000 2.434 206 G HA2 0.699 4.659 3.960 0.001 0.000 0.330 206 G HA3 0.699 4.659 3.960 0.001 0.000 0.330 206 G C -1.236 173.744 174.900 0.135 0.000 1.155 206 G CA -0.393 44.859 45.100 0.253 0.000 0.917 206 G HN 0.725 nan 8.290 nan 0.000 0.493 207 A N 0.222 123.134 122.820 0.152 0.000 2.356 207 A HA 0.811 5.132 4.320 0.001 0.000 0.310 207 A C -1.303 176.324 177.584 0.072 0.000 1.075 207 A CA -0.545 51.540 52.037 0.080 0.000 0.746 207 A CB 1.814 20.848 19.000 0.057 0.000 1.221 207 A HN 1.508 nan 8.150 nan 0.000 0.443 208 L N 2.932 124.172 121.223 0.028 0.000 2.735 208 L HA 0.563 4.903 4.340 0.001 0.000 0.258 208 L C -2.859 174.025 176.870 0.025 0.000 0.920 208 L CA -0.742 54.103 54.840 0.007 0.000 0.958 208 L CB 1.799 43.802 42.059 -0.093 0.000 1.499 208 L HN 0.512 nan 8.230 nan 0.000 0.441 209 P HA 0.185 nan 4.420 nan 0.000 0.269 209 P C 0.272 177.619 177.300 0.079 0.000 1.215 209 P CA -0.095 63.034 63.100 0.049 0.000 0.780 209 P CB 0.661 32.383 31.700 0.037 0.000 0.898 210 E N 1.415 121.662 120.200 0.078 0.000 2.085 210 E HA -0.275 4.075 4.350 0.001 0.000 0.194 210 E C 1.043 177.688 176.600 0.075 0.000 0.994 210 E CA 1.806 58.260 56.400 0.089 0.000 0.801 210 E CB -0.094 29.632 29.700 0.043 0.000 0.743 210 E HN 0.562 nan 8.360 nan 0.000 0.453 211 D N -0.131 120.298 120.400 0.048 0.000 2.144 211 D HA -0.190 4.450 4.640 0.001 0.000 0.200 211 D C 1.795 178.125 176.300 0.051 0.000 0.978 211 D CA 0.757 54.779 54.000 0.037 0.000 0.833 211 D CB -0.404 40.409 40.800 0.023 0.000 0.961 211 D HN 0.030 nan 8.370 nan 0.000 0.470 212 R N -0.254 120.281 120.500 0.058 0.000 2.115 212 R HA -0.085 4.255 4.340 0.001 0.000 0.230 212 R C 2.266 178.619 176.300 0.088 0.000 1.111 212 R CA 1.149 57.282 56.100 0.055 0.000 0.976 212 R CB -1.260 29.064 30.300 0.039 0.000 0.870 212 R HN 0.586 nan 8.270 nan 0.000 0.445 213 H N -0.006 119.054 119.070 -0.018 0.000 2.357 213 H HA 0.054 4.610 4.556 0.001 0.000 0.301 213 H C 2.064 177.364 175.328 -0.047 0.000 1.082 213 H CA 1.149 57.172 56.048 -0.042 0.000 1.342 213 H CB 0.144 29.878 29.762 -0.047 0.000 1.389 213 H HN 0.042 nan 8.280 nan 0.000 0.511 214 I N 0.702 121.321 120.570 0.081 0.000 2.179 214 I HA -0.281 3.890 4.170 0.001 0.000 0.242 214 I C 1.967 178.095 176.117 0.018 0.000 1.088 214 I CA 1.225 62.520 61.300 -0.010 0.000 1.357 214 I CB -0.197 37.791 38.000 -0.020 0.000 1.051 214 I HN 0.357 nan 8.210 nan 0.000 0.409 215 D N 0.747 121.169 120.400 0.035 0.000 2.092 215 D HA -0.174 4.466 4.640 0.001 0.000 0.193 215 D C 2.348 178.667 176.300 0.032 0.000 0.994 215 D CA 1.329 55.345 54.000 0.028 0.000 0.828 215 D CB -0.289 40.528 40.800 0.028 0.000 0.963 215 D HN 0.257 nan 8.370 nan 0.000 0.450 216 R N -0.094 120.436 120.500 0.049 0.000 2.081 216 R HA -0.121 4.219 4.340 0.001 0.000 0.235 216 R C 2.354 178.681 176.300 0.045 0.000 1.131 216 R CA 0.587 56.712 56.100 0.042 0.000 0.960 216 R CB -0.527 29.789 30.300 0.026 0.000 0.856 216 R HN 0.151 nan 8.270 nan 0.000 0.436 217 L N 0.816 122.076 121.223 0.062 0.000 2.083 217 L HA -0.097 4.243 4.340 0.001 0.000 0.209 217 L C 2.209 179.082 176.870 0.006 0.000 1.083 217 L CA 1.891 56.743 54.840 0.020 0.000 0.752 217 L CB -0.560 41.465 42.059 -0.056 0.000 0.899 217 L HN 0.117 nan 8.230 nan 0.000 0.433 218 A N -0.781 122.040 122.820 0.002 0.000 1.972 218 A HA -0.218 4.103 4.320 0.001 0.000 0.219 218 A C 2.194 179.781 177.584 0.005 0.000 1.169 218 A CA 1.933 53.969 52.037 -0.001 0.000 0.635 218 A CB -0.441 18.559 19.000 -0.000 0.000 0.810 218 A HN 0.500 nan 8.150 nan 0.000 0.446 219 K N -0.948 119.460 120.400 0.013 0.000 2.379 219 K HA 0.140 4.460 4.320 0.001 0.000 0.194 219 K C 1.014 177.626 176.600 0.020 0.000 1.031 219 K CA 0.285 56.581 56.287 0.015 0.000 1.037 219 K CB 0.360 32.870 32.500 0.017 0.000 0.824 219 K HN 0.131 nan 8.250 nan 0.000 0.516 220 R N 1.141 121.657 120.500 0.027 0.000 2.633 220 R HA 0.156 4.496 4.340 0.001 0.000 0.348 220 R C -0.461 175.867 176.300 0.046 0.000 1.100 220 R CA -0.054 56.072 56.100 0.042 0.000 1.068 220 R CB 0.348 30.682 30.300 0.057 0.000 1.351 220 R HN 0.206 nan 8.270 nan 0.000 0.575 221 Q N 1.399 121.211 119.800 0.020 0.000 2.337 221 Q HA 0.101 4.442 4.340 0.001 0.000 0.270 221 Q C 0.498 176.501 176.000 0.006 0.000 1.002 221 Q CA 0.383 56.186 55.803 -0.001 0.000 0.888 221 Q CB 1.239 29.953 28.738 -0.040 0.000 1.222 221 Q HN -0.058 nan 8.270 nan 0.000 0.400 222 R N 2.211 122.708 120.500 -0.004 0.000 2.543 222 R HA 0.359 4.699 4.340 0.001 0.000 0.268 222 R C -2.157 174.134 176.300 -0.015 0.000 1.067 222 R CA -1.990 54.121 56.100 0.018 0.000 1.142 222 R CB -0.464 29.858 30.300 0.037 0.000 1.110 222 R HN 0.340 nan 8.270 nan 0.000 0.549 223 P HA 0.010 nan 4.420 nan 0.000 0.260 223 P C 0.560 177.858 177.300 -0.004 0.000 1.207 223 P CA 0.938 64.044 63.100 0.010 0.000 0.780 223 P CB 0.158 31.880 31.700 0.036 0.000 0.789 224 G N 2.065 110.847 108.800 -0.030 0.000 2.195 224 G HA2 -0.258 3.703 3.960 0.001 0.000 0.246 224 G HA3 -0.258 3.703 3.960 0.001 0.000 0.246 224 G C 0.242 175.081 174.900 -0.101 0.000 0.984 224 G CA -0.146 44.937 45.100 -0.030 0.000 0.633 224 G HN 0.595 nan 8.290 nan 0.000 0.525 225 E N 0.654 120.713 120.200 -0.236 0.000 2.390 225 E HA 0.495 4.846 4.350 0.001 0.000 0.261 225 E C 0.423 176.769 176.600 -0.422 0.000 1.076 225 E CA -0.404 55.618 56.400 -0.629 0.000 0.905 225 E CB 0.336 29.700 29.700 -0.560 0.000 0.984 225 E HN 0.428 nan 8.360 nan 0.000 0.427 226 R N 2.799 123.001 120.500 -0.497 0.000 2.562 226 R HA 0.288 4.629 4.340 0.001 0.000 0.298 226 R C -0.893 175.361 176.300 -0.076 0.000 0.961 226 R CA -1.086 54.939 56.100 -0.125 0.000 0.881 226 R CB 1.138 31.467 30.300 0.048 0.000 1.159 226 R HN 0.401 nan 8.270 nan 0.000 0.450 227 L N 3.232 124.436 121.223 -0.033 0.000 2.456 227 L HA 0.113 4.453 4.340 0.001 0.000 0.277 227 L C -0.653 176.248 176.870 0.051 0.000 1.124 227 L CA 0.616 55.455 54.840 -0.002 0.000 0.880 227 L CB 0.134 42.184 42.059 -0.014 0.000 1.192 227 L HN 0.491 nan 8.230 nan 0.000 0.463 228 D N 4.444 124.898 120.400 0.091 0.000 2.469 228 D HA 0.143 4.784 4.640 0.001 0.000 0.251 228 D C 0.652 176.983 176.300 0.052 0.000 1.173 228 D CA -0.494 53.568 54.000 0.103 0.000 0.882 228 D CB 1.201 42.115 40.800 0.189 0.000 1.129 228 D HN 0.362 nan 8.370 nan 0.000 0.549 229 L N 3.389 124.621 121.223 0.016 0.000 2.201 229 L HA 0.049 4.389 4.340 0.001 0.000 0.212 229 L C 2.406 179.264 176.870 -0.020 0.000 1.105 229 L CA 1.499 56.328 54.840 -0.018 0.000 0.775 229 L CB -1.023 41.025 42.059 -0.018 0.000 0.913 229 L HN 0.585 nan 8.230 nan 0.000 0.440 230 A N -1.143 121.674 122.820 -0.005 0.000 1.898 230 A HA -0.228 4.092 4.320 0.001 0.000 0.216 230 A C 2.288 179.863 177.584 -0.016 0.000 1.181 230 A CA 1.854 53.880 52.037 -0.018 0.000 0.620 230 A CB -0.477 18.512 19.000 -0.019 0.000 0.819 230 A HN 0.366 nan 8.150 nan 0.000 0.442 231 M N -0.739 118.870 119.600 0.016 0.000 2.175 231 M HA -0.006 4.474 4.480 0.001 0.000 0.264 231 M C 1.774 178.085 176.300 0.018 0.000 1.063 231 M CA 1.404 56.724 55.300 0.032 0.000 1.119 231 M CB -0.627 32.031 32.600 0.096 0.000 1.377 231 M HN 0.290 nan 8.290 nan 0.000 0.415 232 L N 0.562 121.775 121.223 -0.017 0.000 2.012 232 L HA -0.070 4.270 4.340 0.001 0.000 0.210 232 L C 2.346 179.163 176.870 -0.089 0.000 1.073 232 L CA 2.379 57.154 54.840 -0.108 0.000 0.748 232 L CB -1.365 40.568 42.059 -0.209 0.000 0.891 232 L HN 0.374 nan 8.230 nan 0.000 0.431 233 A N -0.772 122.011 122.820 -0.062 0.000 1.902 233 A HA -0.077 4.244 4.320 0.001 0.000 0.217 233 A C 2.443 180.003 177.584 -0.040 0.000 1.181 233 A CA 1.815 53.825 52.037 -0.045 0.000 0.623 233 A CB -1.164 17.811 19.000 -0.041 0.000 0.818 233 A HN 0.568 nan 8.150 nan 0.000 0.443 234 A N -0.412 122.379 122.820 -0.048 0.000 1.877 234 A HA -0.094 4.226 4.320 0.001 0.000 0.216 234 A C 2.091 179.635 177.584 -0.066 0.000 1.186 234 A CA 1.785 53.784 52.037 -0.063 0.000 0.620 234 A CB -0.559 18.397 19.000 -0.073 0.000 0.822 234 A HN 0.561 nan 8.150 nan 0.000 0.443 235 I N -0.426 120.112 120.570 -0.053 0.000 2.394 235 I HA -0.126 4.044 4.170 0.001 0.000 0.251 235 I C 2.365 178.527 176.117 0.075 0.000 1.136 235 I CA 1.166 62.433 61.300 -0.055 0.000 1.425 235 I CB -0.379 37.573 38.000 -0.081 0.000 1.079 235 I HN 0.239 nan 8.210 nan 0.000 0.425 236 R N -0.252 120.285 120.500 0.061 0.000 2.075 236 R HA -0.152 4.189 4.340 0.001 0.000 0.232 236 R C 2.488 178.834 176.300 0.077 0.000 1.126 236 R CA 1.568 57.731 56.100 0.105 0.000 0.963 236 R CB -0.436 29.908 30.300 0.074 0.000 0.858 236 R HN 0.326 nan 8.270 nan 0.000 0.435 237 R N 0.714 121.223 120.500 0.015 0.000 2.073 237 R HA -0.125 4.215 4.340 0.001 0.000 0.234 237 R C 2.041 178.320 176.300 -0.036 0.000 1.134 237 R CA 1.572 57.664 56.100 -0.012 0.000 0.952 237 R CB -0.320 29.956 30.300 -0.040 0.000 0.850 237 R HN 0.045 nan 8.270 nan 0.000 0.433 238 V N 0.543 120.410 119.914 -0.079 0.000 2.252 238 V HA -0.292 3.829 4.120 0.001 0.000 0.249 238 V C 2.056 178.041 176.094 -0.183 0.000 1.056 238 V CA 2.001 64.196 62.300 -0.175 0.000 1.022 238 V CB -0.700 30.959 31.823 -0.273 0.000 0.641 238 V HN 0.373 nan 8.190 nan 0.000 0.445 239 Y N 1.088 121.351 120.300 -0.061 0.000 2.274 239 Y HA -0.094 4.456 4.550 0.001 0.000 0.290 239 Y C 2.481 178.373 175.900 -0.014 0.000 1.145 239 Y CA 1.519 59.603 58.100 -0.028 0.000 1.203 239 Y CB -0.996 37.462 38.460 -0.003 0.000 0.984 239 Y HN 0.280 nan 8.280 nan 0.000 0.533 240 G N -0.429 108.438 108.800 0.113 0.000 2.408 240 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 240 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 240 G C 1.638 176.553 174.900 0.025 0.000 1.150 240 G CA 0.828 45.968 45.100 0.068 0.000 0.776 240 G HN 0.344 nan 8.290 nan 0.000 0.542 241 L N -0.226 120.987 121.223 -0.017 0.000 2.046 241 L HA -0.028 4.312 4.340 0.001 0.000 0.208 241 L C 2.665 179.500 176.870 -0.059 0.000 1.077 241 L CA 0.540 55.349 54.840 -0.051 0.000 0.747 241 L CB -0.511 41.491 42.059 -0.096 0.000 0.896 241 L HN 0.234 nan 8.230 nan 0.000 0.432 242 L N 0.503 121.682 121.223 -0.072 0.000 1.990 242 L HA -0.223 4.117 4.340 0.001 0.000 0.213 242 L C 2.679 179.544 176.870 -0.008 0.000 1.072 242 L CA 2.207 57.005 54.840 -0.069 0.000 0.755 242 L CB -0.814 41.193 42.059 -0.087 0.000 0.889 242 L HN 0.162 nan 8.230 nan 0.000 0.432 243 A N -0.414 122.428 122.820 0.036 0.000 1.908 243 A HA -0.255 4.066 4.320 0.001 0.000 0.218 243 A C 2.078 179.686 177.584 0.040 0.000 1.181 243 A CA 2.053 54.115 52.037 0.041 0.000 0.627 243 A CB -0.912 18.122 19.000 0.056 0.000 0.818 243 A HN 0.668 nan 8.150 nan 0.000 0.445 244 N N -0.244 118.481 118.700 0.041 0.000 2.120 244 N HA -0.098 4.643 4.740 0.001 0.000 0.188 244 N C 1.731 177.303 175.510 0.104 0.000 1.024 244 N CA 1.894 54.983 53.050 0.066 0.000 0.852 244 N CB -0.940 37.577 38.487 0.052 0.000 1.003 244 N HN 0.520 nan 8.380 nan 0.000 0.424 245 T N 1.072 115.659 114.554 0.054 0.000 2.708 245 T HA -0.057 4.294 4.350 0.001 0.000 0.266 245 T C 2.193 176.998 174.700 0.174 0.000 1.037 245 T CA 0.941 63.095 62.100 0.090 0.000 1.146 245 T CB -0.412 68.408 68.868 -0.079 0.000 0.865 245 T HN -0.028 nan 8.240 nan 0.000 0.435 246 V N 1.820 121.785 119.914 0.085 0.000 2.287 246 V HA -0.226 3.894 4.120 0.001 0.000 0.248 246 V C 2.649 178.799 176.094 0.093 0.000 1.053 246 V CA 1.721 64.062 62.300 0.067 0.000 1.027 246 V CB -0.612 31.214 31.823 0.004 0.000 0.646 246 V HN 0.428 nan 8.190 nan 0.000 0.447 247 R N -1.038 119.519 120.500 0.095 0.000 2.081 247 R HA -0.214 4.126 4.340 0.001 0.000 0.235 247 R C 2.336 178.723 176.300 0.145 0.000 1.131 247 R CA 2.093 58.249 56.100 0.093 0.000 0.960 247 R CB -0.726 29.623 30.300 0.082 0.000 0.856 247 R HN 0.634 nan 8.270 nan 0.000 0.436 248 Y N 1.965 122.315 120.300 0.082 0.000 2.114 248 Y HA -0.241 4.309 4.550 0.001 0.000 0.282 248 Y C 2.014 177.984 175.900 0.116 0.000 1.165 248 Y CA 1.654 59.821 58.100 0.113 0.000 1.148 248 Y CB -0.318 38.245 38.460 0.171 0.000 0.972 248 Y HN -0.065 nan 8.280 nan 0.000 0.504 249 L N -0.082 121.274 121.223 0.223 0.000 2.056 249 L HA -0.237 4.103 4.340 0.001 0.000 0.207 249 L C 2.545 179.423 176.870 0.012 0.000 1.078 249 L CA 1.556 56.459 54.840 0.106 0.000 0.749 249 L CB -0.666 41.527 42.059 0.222 0.000 0.901 249 L HN 0.287 nan 8.230 nan 0.000 0.433 250 Q N -0.943 118.874 119.800 0.029 0.000 2.224 250 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 250 Q C 1.922 177.913 176.000 -0.015 0.000 0.970 250 Q CA 1.194 57.001 55.803 0.007 0.000 0.865 250 Q CB -0.101 28.644 28.738 0.013 0.000 0.922 250 Q HN 0.550 nan 8.270 nan 0.000 0.445 251 C N -0.073 119.207 119.300 -0.034 0.000 2.559 251 C HA 0.300 4.761 4.460 0.001 0.000 0.300 251 C C 1.438 176.367 174.990 -0.101 0.000 1.288 251 C CA 0.339 59.327 59.018 -0.051 0.000 1.699 251 C CB -0.892 26.830 27.740 -0.030 0.000 1.819 251 C HN 0.786 nan 8.230 nan 0.000 0.600 252 G N 0.398 109.122 108.800 -0.127 0.000 2.175 252 G HA2 -0.114 3.846 3.960 0.001 0.000 0.244 252 G HA3 -0.114 3.846 3.960 0.001 0.000 0.244 252 G C 0.395 175.138 174.900 -0.261 0.000 0.982 252 G CA -0.086 44.924 45.100 -0.150 0.000 0.641 252 G HN 0.805 nan 8.290 nan 0.000 0.527 253 G N 0.192 108.677 108.800 -0.524 0.000 2.305 253 G HA2 0.461 4.421 3.960 0.001 0.000 0.243 253 G HA3 0.461 4.421 3.960 0.001 0.000 0.243 253 G C 0.289 174.924 174.900 -0.442 0.000 1.288 253 G CA 1.133 45.650 45.100 -0.971 0.000 0.901 253 G HN 1.296 nan 8.290 nan 0.000 0.516 254 S N 3.465 119.049 115.700 -0.193 0.000 2.520 254 S HA 0.278 4.749 4.470 0.001 0.000 0.324 254 S C 1.192 175.793 174.600 0.003 0.000 1.069 254 S CA -0.902 57.244 58.200 -0.090 0.000 1.121 254 S CB 0.129 63.243 63.200 -0.143 0.000 0.971 254 S HN 0.736 nan 8.310 nan 0.000 0.463 255 W N 6.185 127.431 121.300 -0.089 0.000 2.342 255 W HA -0.173 4.487 4.660 0.000 0.000 0.297 255 W C 1.070 177.549 176.519 -0.066 0.000 1.213 255 W CA 0.747 57.939 57.345 -0.255 0.000 1.251 255 W CB -0.654 28.157 29.460 -1.082 0.000 1.136 255 W HN 0.657 nan 8.180 nan 0.000 0.526 256 R N 0.940 120.803 120.500 -1.061 0.000 2.096 256 R HA -0.175 4.165 4.340 0.001 0.000 0.235 256 R C 2.406 178.506 176.300 -0.334 0.000 1.127 256 R CA 2.074 57.564 56.100 -1.016 0.000 0.968 256 R CB -0.580 29.057 30.300 -1.105 0.000 0.861 256 R HN 0.350 nan 8.270 nan 0.000 0.440 257 E N 0.558 120.624 120.200 -0.223 0.000 2.152 257 E HA -0.159 4.192 4.350 0.001 0.000 0.192 257 E C 0.516 177.121 176.600 0.008 0.000 0.983 257 E CA 1.125 57.473 56.400 -0.088 0.000 0.818 257 E CB 0.233 29.880 29.700 -0.089 0.000 0.758 257 E HN 0.228 nan 8.360 nan 0.000 0.467 258 D N -0.276 120.169 120.400 0.074 0.000 2.349 258 D HA -0.055 4.585 4.640 0.001 0.000 0.214 258 D C 1.076 177.472 176.300 0.161 0.000 1.063 258 D CA -0.161 53.898 54.000 0.099 0.000 0.847 258 D CB -0.395 40.481 40.800 0.127 0.000 0.933 258 D HN 0.372 nan 8.370 nan 0.000 0.513 259 W N 2.000 123.320 121.300 0.033 0.000 2.325 259 W HA -0.179 4.481 4.660 0.001 0.000 0.299 259 W C 1.739 178.295 176.519 0.061 0.000 1.215 259 W CA 1.754 59.160 57.345 0.102 0.000 1.244 259 W CB -0.167 29.389 29.460 0.160 0.000 1.140 259 W HN 0.054 nan 8.180 nan 0.000 0.523 260 G N 0.233 109.119 108.800 0.142 0.000 2.470 260 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 260 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 260 G C 1.381 176.265 174.900 -0.026 0.000 1.121 260 G CA 0.679 45.802 45.100 0.038 0.000 0.766 260 G HN 0.431 nan 8.290 nan 0.000 0.553 261 Q N -0.426 119.359 119.800 -0.026 0.000 2.291 261 Q HA 0.112 4.453 4.340 0.001 0.000 0.205 261 Q C 2.424 178.423 176.000 -0.003 0.000 0.970 261 Q CA 0.440 56.238 55.803 -0.007 0.000 0.876 261 Q CB -0.116 28.580 28.738 -0.071 0.000 0.935 261 Q HN 0.467 nan 8.270 nan 0.000 0.455 262 L N -0.178 120.967 121.223 -0.130 0.000 2.068 262 L HA -0.035 4.305 4.340 0.001 0.000 0.204 262 L C 0.932 177.694 176.870 -0.179 0.000 1.076 262 L CA 0.560 55.291 54.840 -0.180 0.000 0.753 262 L CB 0.101 41.899 42.059 -0.435 0.000 0.910 262 L HN -0.088 nan 8.230 nan 0.000 0.439 263 S N 0.787 116.352 115.700 -0.224 0.000 3.681 263 S HA 0.500 4.970 4.470 0.001 0.000 0.203 263 S C 0.393 174.950 174.600 -0.071 0.000 1.408 263 S CA 0.096 58.208 58.200 -0.146 0.000 0.942 263 S CB 0.239 63.346 63.200 -0.154 0.000 1.437 263 S HN 0.513 nan 8.310 nan 0.000 0.482 264 G N 1.657 110.428 108.800 -0.048 0.000 3.043 264 G HA2 0.304 4.264 3.960 0.001 0.000 0.239 264 G HA3 0.304 4.264 3.960 0.001 0.000 0.239 264 G C 0.297 175.195 174.900 -0.003 0.000 1.042 264 G CA -0.116 44.971 45.100 -0.022 0.000 1.189 264 G HN 1.069 nan 8.290 nan 0.000 0.578 280 P HA 0.228 nan 4.420 nan 0.000 0.260 280 P C -0.094 177.232 177.300 0.042 0.000 1.172 280 P CA 0.458 63.576 63.100 0.030 0.000 0.760 280 P CB 0.254 31.971 31.700 0.029 0.000 0.773 281 R N 2.495 123.040 120.500 0.074 0.000 2.762 281 R HA 0.638 4.978 4.340 0.001 0.000 0.271 281 R C -3.083 173.324 176.300 0.177 0.000 1.038 281 R CA -2.025 54.144 56.100 0.115 0.000 0.906 281 R CB -0.548 29.806 30.300 0.090 0.000 1.259 281 R HN 0.040 nan 8.270 nan 0.000 0.457 282 P HA 0.039 nan 4.420 nan 0.000 0.270 282 P C -0.843 176.631 177.300 0.290 0.000 1.223 282 P CA -0.117 63.116 63.100 0.222 0.000 0.785 282 P CB 0.270 32.086 31.700 0.193 0.000 0.923 283 H N 2.075 121.215 119.070 0.117 0.000 2.707 283 H HA 0.082 4.639 4.556 0.001 0.000 0.359 283 H C 1.253 176.592 175.328 0.018 0.000 1.113 283 H CA -0.020 56.086 56.048 0.095 0.000 1.422 283 H CB 0.767 30.559 29.762 0.049 0.000 1.443 283 H HN 0.436 nan 8.280 nan 0.000 0.591 284 I N 3.503 123.954 120.570 -0.198 0.000 2.423 284 I HA -0.188 3.983 4.170 0.001 0.000 0.254 284 I C 2.026 178.153 176.117 0.017 0.000 1.151 284 I CA 1.628 62.793 61.300 -0.224 0.000 1.421 284 I CB -0.345 37.540 38.000 -0.193 0.000 1.079 284 I HN 0.783 nan 8.210 nan 0.000 0.431 285 G N -0.316 108.677 108.800 0.321 0.000 2.509 285 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 285 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 285 G C 0.933 175.878 174.900 0.075 0.000 1.124 285 G CA 0.627 45.846 45.100 0.199 0.000 0.776 285 G HN 0.390 nan 8.290 nan 0.000 0.547 286 D N 0.338 120.794 120.400 0.092 0.000 2.395 286 D HA 0.130 4.770 4.640 0.001 0.000 0.226 286 D C 1.230 177.529 176.300 -0.003 0.000 1.146 286 D CA 0.331 54.351 54.000 0.033 0.000 0.830 286 D CB 0.459 41.292 40.800 0.055 0.000 0.958 286 D HN 0.416 nan 8.370 nan 0.000 0.501 287 T N -3.538 110.994 114.554 -0.037 0.000 2.883 287 T HA 0.418 4.768 4.350 0.001 0.000 0.284 287 T C 1.301 175.925 174.700 -0.126 0.000 1.041 287 T CA -0.715 61.333 62.100 -0.087 0.000 1.007 287 T CB 1.022 69.810 68.868 -0.133 0.000 1.220 287 T HN -0.156 nan 8.240 nan 0.000 0.552 288 L N -0.416 120.662 121.223 -0.240 0.000 2.362 288 L HA 0.106 4.446 4.340 0.001 0.000 0.219 288 L C 1.973 178.717 176.870 -0.208 0.000 1.134 288 L CA 0.805 55.486 54.840 -0.264 0.000 0.807 288 L CB -0.650 41.241 42.059 -0.279 0.000 0.927 288 L HN 0.580 nan 8.230 nan 0.000 0.447 289 F N -0.719 119.256 119.950 0.043 0.000 2.293 289 F HA -0.202 4.326 4.527 0.000 0.000 0.300 289 F C 2.750 178.615 175.800 0.108 0.000 1.086 289 F CA 1.439 59.538 58.000 0.165 0.000 1.375 289 F CB -1.081 38.007 39.000 0.147 0.000 1.045 289 F HN -0.013 nan 8.300 nan 0.000 0.516 290 T N 0.076 114.682 114.554 0.086 0.000 2.881 290 T HA -0.114 4.237 4.350 0.001 0.000 0.270 290 T C 2.005 176.624 174.700 -0.135 0.000 1.068 290 T CA 1.002 63.071 62.100 -0.051 0.000 1.131 290 T CB -0.312 68.518 68.868 -0.063 0.000 0.871 290 T HN 0.213 nan 8.240 nan 0.000 0.479 291 L N -0.463 120.584 121.223 -0.294 0.000 2.291 291 L HA 0.091 4.431 4.340 0.001 0.000 0.214 291 L C 1.284 177.752 176.870 -0.670 0.000 1.120 291 L CA 0.791 55.318 54.840 -0.523 0.000 0.799 291 L CB -0.351 41.194 42.059 -0.856 0.000 0.925 291 L HN 0.284 nan 8.230 nan 0.000 0.446 292 F N -0.790 119.157 119.950 -0.005 0.000 2.692 292 F HA 0.131 4.659 4.527 0.000 0.000 0.303 292 F C 1.886 177.810 175.800 0.207 0.000 1.114 292 F CA -0.024 57.987 58.000 0.018 0.000 1.361 292 F CB -0.382 38.618 39.000 -0.000 0.000 1.063 292 F HN -0.091 nan 8.300 nan 0.000 0.550 293 R N 1.175 121.784 120.500 0.181 0.000 2.555 293 R HA 0.429 4.770 4.340 0.001 0.000 0.272 293 R C 0.259 176.607 176.300 0.080 0.000 1.089 293 R CA -0.188 55.985 56.100 0.121 0.000 1.126 293 R CB -0.371 29.822 30.300 -0.179 0.000 1.250 293 R HN 0.121 nan 8.270 nan 0.000 0.551 294 A N 1.523 124.382 122.820 0.066 0.000 2.450 294 A HA 0.241 4.562 4.320 0.001 0.000 0.255 294 A C -1.569 176.048 177.584 0.056 0.000 1.096 294 A CA -1.355 50.712 52.037 0.049 0.000 0.778 294 A CB 0.431 19.401 19.000 -0.051 0.000 1.031 294 A HN 0.261 nan 8.150 nan 0.000 0.494 295 P HA -0.170 nan 4.420 nan 0.000 0.219 295 P C 0.594 177.938 177.300 0.074 0.000 1.146 295 P CA 1.289 64.430 63.100 0.068 0.000 0.808 295 P CB 0.223 31.957 31.700 0.058 0.000 0.779 296 E N -0.054 120.176 120.200 0.051 0.000 2.265 296 E HA -0.084 4.267 4.350 0.001 0.000 0.196 296 E C 1.817 178.447 176.600 0.049 0.000 0.996 296 E CA 0.807 57.236 56.400 0.048 0.000 0.832 296 E CB -0.816 28.890 29.700 0.010 0.000 0.756 296 E HN 0.336 nan 8.360 nan 0.000 0.491 297 L N 0.060 121.263 121.223 -0.033 0.000 2.607 297 L HA 0.220 4.561 4.340 0.001 0.000 0.228 297 L C 0.178 177.215 176.870 0.277 0.000 1.123 297 L CA -0.148 54.641 54.840 -0.084 0.000 0.890 297 L CB -0.045 41.795 42.059 -0.365 0.000 1.103 297 L HN 0.027 nan 8.230 nan 0.000 0.468 298 L N -0.296 121.037 121.223 0.184 0.000 2.334 298 L HA 0.680 5.021 4.340 0.001 0.000 0.272 298 L C 0.406 177.214 176.870 -0.103 0.000 1.020 298 L CA -0.624 54.230 54.840 0.024 0.000 0.812 298 L CB 1.593 43.689 42.059 0.062 0.000 1.264 298 L HN -0.088 nan 8.230 nan 0.000 0.439 299 A N 2.345 124.874 122.820 -0.485 0.000 2.272 299 A HA 0.492 4.812 4.320 0.001 0.000 0.275 299 A C -1.763 175.767 177.584 -0.089 0.000 1.096 299 A CA -1.216 50.581 52.037 -0.400 0.000 0.822 299 A CB -0.142 18.496 19.000 -0.603 0.000 1.088 299 A HN 0.642 nan 8.150 nan 0.000 0.495 300 P HA -0.165 nan 4.420 nan 0.000 0.218 300 P C 0.587 177.886 177.300 -0.001 0.000 1.146 300 P CA 1.721 64.832 63.100 0.018 0.000 0.813 300 P CB -0.052 31.670 31.700 0.036 0.000 0.778 301 N N -1.740 116.945 118.700 -0.024 0.000 2.322 301 N HA 0.103 4.844 4.740 0.001 0.000 0.194 301 N C 1.210 176.716 175.510 -0.006 0.000 1.126 301 N CA 0.664 53.706 53.050 -0.014 0.000 0.845 301 N CB -0.761 37.715 38.487 -0.018 0.000 0.976 301 N HN 0.191 nan 8.380 nan 0.000 0.475 302 G N -0.573 108.222 108.800 -0.009 0.000 2.195 302 G HA2 -0.252 3.708 3.960 0.001 0.000 0.246 302 G HA3 -0.252 3.708 3.960 0.001 0.000 0.246 302 G C -0.604 174.331 174.900 0.059 0.000 0.984 302 G CA 0.106 45.225 45.100 0.033 0.000 0.633 302 G HN 0.441 nan 8.290 nan 0.000 0.525 303 D N 0.331 120.717 120.400 -0.024 0.000 2.382 303 D HA 0.439 5.079 4.640 0.001 0.000 0.245 303 D C 0.627 176.851 176.300 -0.127 0.000 1.120 303 D CA -0.334 53.636 54.000 -0.051 0.000 0.890 303 D CB 1.386 42.109 40.800 -0.129 0.000 1.201 303 D HN 0.253 nan 8.370 nan 0.000 0.433 304 L N 3.522 124.697 121.223 -0.079 0.000 2.367 304 L HA 0.143 4.484 4.340 0.001 0.000 0.275 304 L C -0.684 176.108 176.870 -0.130 0.000 1.129 304 L CA -0.210 54.592 54.840 -0.064 0.000 0.839 304 L CB 0.006 41.973 42.059 -0.154 0.000 1.133 304 L HN 0.229 nan 8.230 nan 0.000 0.453 305 Y N 4.337 124.696 120.300 0.098 0.000 2.683 305 Y HA -0.035 4.516 4.550 0.001 0.000 0.340 305 Y C 1.828 177.589 175.900 -0.232 0.000 1.245 305 Y CA 0.444 58.512 58.100 -0.055 0.000 1.485 305 Y CB 0.165 38.577 38.460 -0.081 0.000 1.328 305 Y HN 0.654 nan 8.280 nan 0.000 0.603 306 N N 0.857 119.430 118.700 -0.212 0.000 2.166 306 N HA -0.183 4.557 4.740 0.001 0.000 0.186 306 N C 1.975 176.977 175.510 -0.848 0.000 1.019 306 N CA 1.267 53.946 53.050 -0.618 0.000 0.856 306 N CB -0.246 37.849 38.487 -0.652 0.000 0.993 306 N HN 0.559 nan 8.380 nan 0.000 0.426 307 V N 0.809 120.391 119.914 -0.552 0.000 2.469 307 V HA -0.210 3.910 4.120 0.001 0.000 0.251 307 V C 1.600 177.508 176.094 -0.311 0.000 1.064 307 V CA 1.589 63.648 62.300 -0.401 0.000 1.066 307 V CB -0.475 31.070 31.823 -0.464 0.000 0.667 307 V HN 0.070 nan 8.190 nan 0.000 0.461 308 F N 0.593 120.490 119.950 -0.088 0.000 2.234 308 F HA 0.194 4.721 4.527 0.000 0.000 0.296 308 F C 2.427 178.129 175.800 -0.162 0.000 1.089 308 F CA 0.918 58.857 58.000 -0.102 0.000 1.343 308 F CB -1.389 37.570 39.000 -0.069 0.000 1.040 308 F HN 0.187 nan 8.300 nan 0.000 0.498 309 A N -0.398 122.395 122.820 -0.045 0.000 1.933 309 A HA -0.194 4.126 4.320 0.001 0.000 0.218 309 A C 2.144 179.859 177.584 0.219 0.000 1.175 309 A CA 1.316 53.363 52.037 0.017 0.000 0.628 309 A CB -1.445 17.528 19.000 -0.045 0.000 0.814 309 A HN 0.581 nan 8.150 nan 0.000 0.444 310 W N -0.389 120.952 121.300 0.069 0.000 2.333 310 W HA -0.184 4.476 4.660 0.000 0.000 0.316 310 W C 2.803 179.333 176.519 0.019 0.000 1.215 310 W CA 0.766 58.138 57.345 0.045 0.000 1.278 310 W CB -0.166 29.288 29.460 -0.010 0.000 1.154 310 W HN 0.418 nan 8.180 nan 0.000 0.486 311 A N 0.362 123.324 122.820 0.236 0.000 1.940 311 A HA -0.195 4.126 4.320 0.001 0.000 0.219 311 A C 1.895 179.455 177.584 -0.039 0.000 1.176 311 A CA 1.498 53.574 52.037 0.065 0.000 0.631 311 A CB -1.007 18.004 19.000 0.018 0.000 0.814 311 A HN 0.337 nan 8.150 nan 0.000 0.446 312 L N -0.719 120.431 121.223 -0.122 0.000 2.156 312 L HA -0.136 4.204 4.340 0.001 0.000 0.208 312 L C 1.889 178.806 176.870 0.079 0.000 1.095 312 L CA 1.067 55.751 54.840 -0.260 0.000 0.770 312 L CB -0.679 40.806 42.059 -0.956 0.000 0.914 312 L HN 0.301 nan 8.230 nan 0.000 0.439 313 D N 0.053 120.653 120.400 0.333 0.000 2.117 313 D HA -0.145 4.495 4.640 0.001 0.000 0.197 313 D C 2.359 178.804 176.300 0.242 0.000 0.987 313 D CA 1.094 55.355 54.000 0.435 0.000 0.829 313 D CB -0.141 40.915 40.800 0.426 0.000 0.961 313 D HN 0.089 nan 8.370 nan 0.000 0.460 314 V N 1.223 121.231 119.914 0.156 0.000 2.343 314 V HA -0.225 3.895 4.120 0.001 0.000 0.247 314 V C 2.523 178.664 176.094 0.077 0.000 1.051 314 V CA 1.092 63.444 62.300 0.085 0.000 1.036 314 V CB -0.461 31.390 31.823 0.048 0.000 0.654 314 V HN 0.125 nan 8.190 nan 0.000 0.451 315 L N 0.809 122.065 121.223 0.056 0.000 2.012 315 L HA -0.145 4.196 4.340 0.001 0.000 0.210 315 L C 2.476 179.413 176.870 0.112 0.000 1.073 315 L CA 2.481 57.334 54.840 0.021 0.000 0.748 315 L CB -0.969 41.037 42.059 -0.087 0.000 0.891 315 L HN 0.236 nan 8.230 nan 0.000 0.431 316 A N -0.656 122.324 122.820 0.267 0.000 1.883 316 A HA -0.303 4.018 4.320 0.001 0.000 0.217 316 A C 2.447 180.147 177.584 0.192 0.000 1.186 316 A CA 2.153 54.399 52.037 0.348 0.000 0.624 316 A CB -0.680 18.605 19.000 0.475 0.000 0.822 316 A HN 0.508 nan 8.150 nan 0.000 0.444 317 K N -0.841 119.649 120.400 0.150 0.000 2.026 317 K HA -0.170 4.151 4.320 0.001 0.000 0.208 317 K C 2.288 178.921 176.600 0.054 0.000 1.048 317 K CA 1.377 57.717 56.287 0.089 0.000 0.929 317 K CB -0.095 32.447 32.500 0.069 0.000 0.713 317 K HN 0.282 nan 8.250 nan 0.000 0.439 318 R N 0.512 121.039 120.500 0.047 0.000 2.075 318 R HA -0.076 4.264 4.340 0.001 0.000 0.232 318 R C 2.369 178.667 176.300 -0.004 0.000 1.126 318 R CA 1.218 57.329 56.100 0.019 0.000 0.963 318 R CB -0.737 29.574 30.300 0.019 0.000 0.858 318 R HN 0.317 nan 8.270 nan 0.000 0.435 319 L N 0.086 121.314 121.223 0.008 0.000 2.109 319 L HA -0.007 4.333 4.340 0.001 0.000 0.207 319 L C 2.803 179.665 176.870 -0.012 0.000 1.086 319 L CA 0.843 55.674 54.840 -0.014 0.000 0.760 319 L CB -0.451 41.607 42.059 -0.002 0.000 0.910 319 L HN 0.143 nan 8.230 nan 0.000 0.437 320 R N 0.726 121.244 120.500 0.030 0.000 2.117 320 R HA -0.184 4.156 4.340 0.001 0.000 0.243 320 R C 2.075 178.341 176.300 -0.057 0.000 1.143 320 R CA 1.891 58.001 56.100 0.016 0.000 0.968 320 R CB -0.101 30.228 30.300 0.049 0.000 0.863 320 R HN 0.426 nan 8.270 nan 0.000 0.444 321 S N -0.818 114.831 115.700 -0.085 0.000 2.634 321 S HA 0.185 4.655 4.470 0.001 0.000 0.221 321 S C 0.625 175.018 174.600 -0.345 0.000 0.952 321 S CA -0.478 57.618 58.200 -0.172 0.000 0.930 321 S CB 0.065 63.212 63.200 -0.087 0.000 0.780 321 S HN 0.141 nan 8.310 nan 0.000 0.498 322 M N 2.523 121.955 119.600 -0.281 0.000 2.255 322 M HA 0.294 4.774 4.480 0.001 0.000 0.336 322 M C -0.196 175.874 176.300 -0.384 0.000 1.135 322 M CA -0.112 55.011 55.300 -0.295 0.000 1.145 322 M CB 0.556 33.039 32.600 -0.195 0.000 1.473 322 M HN 0.232 nan 8.290 nan 0.000 0.462 323 H N 1.582 120.655 119.070 0.005 0.000 2.595 323 H HA 0.370 4.926 4.556 0.001 0.000 0.313 323 H C -1.063 174.161 175.328 -0.173 0.000 1.023 323 H CA -0.451 55.556 56.048 -0.068 0.000 1.218 323 H CB 0.834 30.670 29.762 0.123 0.000 1.403 323 H HN 0.318 nan 8.280 nan 0.000 0.477 324 V N 5.341 125.101 119.914 -0.257 0.000 2.465 324 V HA 0.225 4.346 4.120 0.001 0.000 0.279 324 V C -0.270 175.492 176.094 -0.553 0.000 1.045 324 V CA -0.264 61.908 62.300 -0.213 0.000 0.938 324 V CB 0.458 32.219 31.823 -0.103 0.000 0.986 324 V HN 0.463 nan 8.190 nan 0.000 0.467 325 F N 4.719 124.715 119.950 0.076 0.000 2.507 325 F HA 0.590 5.117 4.527 0.001 0.000 0.325 325 F C -0.121 175.705 175.800 0.044 0.000 1.116 325 F CA -0.891 57.142 58.000 0.055 0.000 0.930 325 F CB 1.651 40.678 39.000 0.046 0.000 1.146 325 F HN 0.156 nan 8.300 nan 0.000 0.447 326 I N 4.526 125.188 120.570 0.153 0.000 2.336 326 I HA 0.283 4.453 4.170 0.001 0.000 0.292 326 I C -0.613 175.540 176.117 0.059 0.000 0.991 326 I CA -0.771 60.587 61.300 0.096 0.000 1.227 326 I CB 1.239 39.275 38.000 0.060 0.000 1.366 326 I HN 0.391 nan 8.210 nan 0.000 0.466 327 L N 6.774 128.002 121.223 0.008 0.000 2.287 327 L HA 0.426 4.766 4.340 0.001 0.000 0.287 327 L C -0.191 176.559 176.870 -0.198 0.000 1.022 327 L CA -0.179 54.572 54.840 -0.149 0.000 0.814 327 L CB 1.012 42.881 42.059 -0.316 0.000 1.217 327 L HN 0.416 nan 8.230 nan 0.000 0.420 328 D N 3.466 123.772 120.400 -0.157 0.000 2.358 328 D HA 0.004 4.644 4.640 0.001 0.000 0.258 328 D C 0.055 176.259 176.300 -0.160 0.000 1.223 328 D CA 0.433 54.379 54.000 -0.090 0.000 0.886 328 D CB 0.496 41.266 40.800 -0.050 0.000 1.120 328 D HN 0.534 nan 8.370 nan 0.000 0.482 329 Y N 1.277 121.556 120.300 -0.035 0.000 2.466 329 Y HA 0.070 4.621 4.550 0.001 0.000 0.272 329 Y C 1.050 176.926 175.900 -0.040 0.000 1.169 329 Y CA -0.221 57.852 58.100 -0.045 0.000 1.285 329 Y CB 0.436 38.850 38.460 -0.076 0.000 1.078 329 Y HN 0.339 nan 8.280 nan 0.000 0.523 330 D N 1.988 122.439 120.400 0.085 0.000 2.767 330 D HA 0.052 4.693 4.640 0.001 0.000 0.231 330 D C -0.066 176.252 176.300 0.030 0.000 1.105 330 D CA 0.255 54.286 54.000 0.050 0.000 1.024 330 D CB -0.499 40.321 40.800 0.034 0.000 1.123 330 D HN 0.556 nan 8.370 nan 0.000 0.470 331 Q N -1.616 118.206 119.800 0.036 0.000 2.854 331 Q HA 0.297 4.637 4.340 0.001 0.000 0.328 331 Q C -1.098 174.919 176.000 0.027 0.000 0.808 331 Q CA -0.991 54.823 55.803 0.018 0.000 0.817 331 Q CB 0.132 28.868 28.738 -0.004 0.000 1.377 331 Q HN 0.069 nan 8.270 nan 0.000 0.497 332 S N -0.822 114.887 115.700 0.014 0.000 2.652 332 S HA 0.406 4.876 4.470 0.001 0.000 0.270 332 S C -2.048 172.561 174.600 0.016 0.000 1.243 332 S CA -0.793 57.417 58.200 0.017 0.000 0.999 332 S CB 1.123 64.327 63.200 0.006 0.000 0.973 332 S HN 0.536 nan 8.310 nan 0.000 0.544 333 P HA -0.086 nan 4.420 nan 0.000 0.216 333 P C 1.558 178.854 177.300 -0.007 0.000 1.150 333 P CA 1.889 64.999 63.100 0.017 0.000 0.843 333 P CB -0.249 31.461 31.700 0.017 0.000 0.787 334 A N -0.079 122.735 122.820 -0.010 0.000 1.865 334 A HA -0.111 4.210 4.320 0.001 0.000 0.217 334 A C 2.534 180.100 177.584 -0.029 0.000 1.191 334 A CA 2.223 54.248 52.037 -0.020 0.000 0.623 334 A CB -1.921 17.069 19.000 -0.016 0.000 0.826 334 A HN 0.273 nan 8.150 nan 0.000 0.444 335 G N -0.857 107.927 108.800 -0.026 0.000 2.446 335 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 335 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 335 G C 1.625 176.489 174.900 -0.061 0.000 1.168 335 G CA 1.363 46.441 45.100 -0.037 0.000 0.771 335 G HN 0.536 nan 8.290 nan 0.000 0.551 336 C N -0.005 119.256 119.300 -0.065 0.000 2.413 336 C HA -0.010 4.451 4.460 0.001 0.000 0.276 336 C C 2.833 177.758 174.990 -0.107 0.000 1.236 336 C CA 0.970 59.916 59.018 -0.120 0.000 1.735 336 C CB -0.953 26.737 27.740 -0.083 0.000 2.031 336 C HN 0.585 nan 8.230 nan 0.000 0.474 337 R N 1.160 121.619 120.500 -0.069 0.000 2.094 337 R HA -0.187 4.154 4.340 0.001 0.000 0.239 337 R C 1.663 177.918 176.300 -0.075 0.000 1.137 337 R CA 2.406 58.463 56.100 -0.070 0.000 0.943 337 R CB -0.543 29.722 30.300 -0.058 0.000 0.850 337 R HN 0.529 nan 8.270 nan 0.000 0.433 338 D N 0.157 120.517 120.400 -0.066 0.000 2.123 338 D HA -0.093 4.547 4.640 0.001 0.000 0.200 338 D C 1.832 178.091 176.300 -0.069 0.000 0.976 338 D CA 1.380 55.343 54.000 -0.061 0.000 0.831 338 D CB -0.305 40.466 40.800 -0.048 0.000 0.974 338 D HN 0.422 nan 8.370 nan 0.000 0.469 339 A N 1.181 123.953 122.820 -0.081 0.000 1.908 339 A HA -0.160 4.161 4.320 0.001 0.000 0.218 339 A C 2.173 179.700 177.584 -0.096 0.000 1.181 339 A CA 1.008 52.992 52.037 -0.087 0.000 0.627 339 A CB -0.727 18.205 19.000 -0.112 0.000 0.818 339 A HN 0.209 nan 8.150 nan 0.000 0.445 340 L N -0.871 120.284 121.223 -0.114 0.000 2.012 340 L HA -0.121 4.219 4.340 0.001 0.000 0.210 340 L C 2.153 178.963 176.870 -0.101 0.000 1.073 340 L CA 1.727 56.502 54.840 -0.108 0.000 0.748 340 L CB -0.652 41.344 42.059 -0.104 0.000 0.891 340 L HN 0.270 nan 8.230 nan 0.000 0.431 341 L N -0.611 120.558 121.223 -0.090 0.000 2.141 341 L HA -0.159 4.182 4.340 0.001 0.000 0.209 341 L C 2.599 179.418 176.870 -0.085 0.000 1.094 341 L CA 1.379 56.168 54.840 -0.086 0.000 0.763 341 L CB -1.061 40.955 42.059 -0.072 0.000 0.908 341 L HN 0.373 nan 8.230 nan 0.000 0.437 342 Q N -0.665 119.090 119.800 -0.075 0.000 2.119 342 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 342 Q C 2.352 178.306 176.000 -0.076 0.000 0.972 342 Q CA 1.237 57.002 55.803 -0.063 0.000 0.847 342 Q CB -0.376 28.334 28.738 -0.046 0.000 0.903 342 Q HN 0.467 nan 8.270 nan 0.000 0.433 343 L N 0.249 121.414 121.223 -0.097 0.000 2.362 343 L HA -0.124 4.217 4.340 0.001 0.000 0.219 343 L C 2.384 179.076 176.870 -0.297 0.000 1.134 343 L CA 0.949 55.703 54.840 -0.144 0.000 0.807 343 L CB -0.462 41.521 42.059 -0.126 0.000 0.927 343 L HN 0.206 nan 8.230 nan 0.000 0.447 344 T N -1.169 113.246 114.554 -0.231 0.000 2.881 344 T HA -0.151 4.199 4.350 0.001 0.000 0.270 344 T C 2.049 176.629 174.700 -0.201 0.000 1.068 344 T CA 1.583 63.539 62.100 -0.240 0.000 1.131 344 T CB 0.009 68.784 68.868 -0.155 0.000 0.871 344 T HN 0.338 nan 8.240 nan 0.000 0.479 345 S N 0.116 115.733 115.700 -0.138 0.000 2.419 345 S HA 0.004 4.474 4.470 0.001 0.000 0.233 345 S C 1.969 176.525 174.600 -0.074 0.000 1.016 345 S CA 1.090 59.238 58.200 -0.087 0.000 0.974 345 S CB -0.318 62.851 63.200 -0.050 0.000 0.786 345 S HN 0.650 nan 8.310 nan 0.000 0.492 346 G N 0.246 108.996 108.800 -0.083 0.000 3.088 346 G HA2 0.310 4.271 3.960 0.001 0.000 0.217 346 G HA3 0.310 4.271 3.960 0.001 0.000 0.217 346 G C 0.280 175.179 174.900 -0.003 0.000 1.159 346 G CA -0.362 44.753 45.100 0.026 0.000 0.760 346 G HN 0.311 nan 8.290 nan 0.000 0.550 347 M N 0.852 120.302 119.600 -0.250 0.000 2.226 347 M HA 0.257 4.737 4.480 0.001 0.000 0.324 347 M C -0.293 175.956 176.300 -0.086 0.000 1.112 347 M CA -0.045 55.124 55.300 -0.217 0.000 1.176 347 M CB 1.766 34.158 32.600 -0.347 0.000 1.430 347 M HN -0.241 nan 8.290 nan 0.000 0.462 348 V N 2.279 122.160 119.914 -0.056 0.000 2.427 348 V HA 0.245 4.366 4.120 0.001 0.000 0.286 348 V C -0.150 175.938 176.094 -0.009 0.000 1.034 348 V CA -0.694 61.567 62.300 -0.066 0.000 0.893 348 V CB 1.279 33.007 31.823 -0.160 0.000 0.982 348 V HN 0.780 nan 8.190 nan 0.000 0.452 349 Q N 2.108 121.890 119.800 -0.031 0.000 2.235 349 Q HA 0.646 4.986 4.340 0.001 0.000 0.256 349 Q C 0.054 176.026 176.000 -0.047 0.000 0.951 349 Q CA -0.539 55.240 55.803 -0.040 0.000 0.890 349 Q CB 2.182 30.872 28.738 -0.081 0.000 1.279 349 Q HN 0.949 nan 8.270 nan 0.000 0.444 350 T N -2.314 112.218 114.554 -0.037 0.000 2.926 350 T HA 0.476 4.826 4.350 0.001 0.000 0.289 350 T C -0.595 174.038 174.700 -0.111 0.000 1.054 350 T CA -0.783 61.299 62.100 -0.030 0.000 1.015 350 T CB 0.985 69.895 68.868 0.070 0.000 1.167 350 T HN 0.523 nan 8.240 nan 0.000 0.526 351 H N -0.864 118.239 119.070 0.055 0.000 2.488 351 H HA 0.592 5.148 4.556 0.001 0.000 0.347 351 H C 0.645 176.010 175.328 0.061 0.000 1.174 351 H CA -0.355 55.722 56.048 0.048 0.000 1.307 351 H CB 1.363 31.150 29.762 0.042 0.000 1.517 351 H HN 0.712 nan 8.280 nan 0.000 0.554 352 V N -0.422 119.608 119.914 0.195 0.000 3.234 352 V HA 0.280 4.400 4.120 0.001 0.000 0.317 352 V C 1.096 177.277 176.094 0.145 0.000 1.081 352 V CA -0.051 62.342 62.300 0.155 0.000 1.037 352 V CB 1.426 33.328 31.823 0.132 0.000 1.148 352 V HN 1.032 nan 8.190 nan 0.000 0.453 353 T N -2.187 112.448 114.554 0.135 0.000 3.040 353 T HA 0.272 4.622 4.350 0.001 0.000 0.250 353 T C 0.643 175.390 174.700 0.077 0.000 1.058 353 T CA 0.590 62.743 62.100 0.088 0.000 0.988 353 T CB -0.559 68.343 68.868 0.057 0.000 0.993 353 T HN 1.312 nan 8.240 nan 0.000 0.519 354 T N -1.491 113.128 114.554 0.108 0.000 2.865 354 T HA 0.597 4.948 4.350 0.001 0.000 0.294 354 T C -2.435 172.314 174.700 0.081 0.000 1.119 354 T CA -1.577 60.576 62.100 0.089 0.000 1.007 354 T CB 1.950 70.884 68.868 0.109 0.000 1.225 354 T HN -0.238 nan 8.240 nan 0.000 0.515 355 P HA 0.168 nan 4.420 nan 0.000 0.221 355 P C 1.423 178.749 177.300 0.043 0.000 1.155 355 P CA 0.809 63.936 63.100 0.046 0.000 0.812 355 P CB -0.355 31.365 31.700 0.033 0.000 0.801 356 G N -0.554 108.278 108.800 0.054 0.000 2.985 356 G HA2 -0.015 3.945 3.960 0.001 0.000 0.209 356 G HA3 -0.015 3.945 3.960 0.001 0.000 0.209 356 G C 1.417 176.338 174.900 0.035 0.000 1.165 356 G CA 0.092 45.218 45.100 0.043 0.000 0.776 356 G HN 0.141 nan 8.290 nan 0.000 0.541 357 S N 0.844 116.585 115.700 0.068 0.000 2.348 357 S HA -0.098 4.372 4.470 0.001 0.000 0.221 357 S C 2.353 176.898 174.600 -0.092 0.000 1.033 357 S CA 0.611 58.817 58.200 0.010 0.000 1.010 357 S CB -0.121 63.177 63.200 0.163 0.000 0.891 357 S HN 0.241 nan 8.310 nan 0.000 0.442 358 I N 2.559 123.111 120.570 -0.031 0.000 2.087 358 I HA -0.166 4.004 4.170 0.001 0.000 0.240 358 I C -0.695 175.383 176.117 -0.065 0.000 1.054 358 I CA 1.699 62.973 61.300 -0.044 0.000 1.311 358 I CB -2.904 35.085 38.000 -0.017 0.000 1.024 358 I HN 0.226 nan 8.210 nan 0.000 0.402 359 P HA -0.109 nan 4.420 nan 0.000 0.216 359 P C 1.698 178.958 177.300 -0.066 0.000 1.150 359 P CA 1.795 64.868 63.100 -0.045 0.000 0.837 359 P CB -0.359 31.327 31.700 -0.024 0.000 0.786 360 T N 0.363 114.859 114.554 -0.097 0.000 2.737 360 T HA -0.065 4.286 4.350 0.001 0.000 0.265 360 T C 1.983 176.585 174.700 -0.162 0.000 1.038 360 T CA 0.997 63.021 62.100 -0.125 0.000 1.144 360 T CB -0.884 67.883 68.868 -0.168 0.000 0.866 360 T HN 0.063 nan 8.240 nan 0.000 0.434 361 I N 0.747 121.179 120.570 -0.230 0.000 2.208 361 I HA -0.244 3.926 4.170 0.001 0.000 0.245 361 I C 2.860 178.910 176.117 -0.110 0.000 1.097 361 I CA 0.836 62.033 61.300 -0.172 0.000 1.363 361 I CB -0.493 37.418 38.000 -0.147 0.000 1.051 361 I HN 0.349 nan 8.210 nan 0.000 0.413 362 C N 0.847 120.088 119.300 -0.098 0.000 2.413 362 C HA -0.241 4.220 4.460 0.001 0.000 0.276 362 C C 2.660 177.613 174.990 -0.062 0.000 1.248 362 C CA 1.864 60.834 59.018 -0.080 0.000 1.742 362 C CB -0.978 26.724 27.740 -0.063 0.000 2.017 362 C HN 0.579 nan 8.230 nan 0.000 0.481 363 D N -0.101 120.269 120.400 -0.050 0.000 2.084 363 D HA -0.127 4.513 4.640 0.001 0.000 0.194 363 D C 2.090 178.382 176.300 -0.013 0.000 0.990 363 D CA 1.125 55.108 54.000 -0.027 0.000 0.826 363 D CB -0.534 40.253 40.800 -0.021 0.000 0.971 363 D HN 0.343 nan 8.370 nan 0.000 0.453 364 L N 0.835 122.049 121.223 -0.015 0.000 1.971 364 L HA -0.191 4.149 4.340 0.001 0.000 0.215 364 L C 2.265 179.150 176.870 0.025 0.000 1.072 364 L CA 2.455 57.308 54.840 0.021 0.000 0.758 364 L CB -1.583 40.489 42.059 0.020 0.000 0.889 364 L HN 0.140 nan 8.230 nan 0.000 0.433 365 A N 0.264 123.053 122.820 -0.052 0.000 1.873 365 A HA -0.262 4.059 4.320 0.001 0.000 0.218 365 A C 2.306 179.858 177.584 -0.053 0.000 1.193 365 A CA 2.052 54.016 52.037 -0.122 0.000 0.629 365 A CB -0.596 18.284 19.000 -0.201 0.000 0.826 365 A HN 0.569 nan 8.150 nan 0.000 0.447 366 R N -1.239 119.243 120.500 -0.031 0.000 2.092 366 R HA -0.068 4.272 4.340 0.001 0.000 0.231 366 R C 2.231 178.546 176.300 0.026 0.000 1.119 366 R CA 1.697 57.793 56.100 -0.008 0.000 0.970 366 R CB -0.807 29.484 30.300 -0.014 0.000 0.864 366 R HN 0.555 nan 8.270 nan 0.000 0.440 367 T N 1.250 115.827 114.554 0.037 0.000 2.821 367 T HA -0.134 4.216 4.350 0.001 0.000 0.267 367 T C 1.373 176.117 174.700 0.074 0.000 1.046 367 T CA 1.070 63.195 62.100 0.041 0.000 1.139 367 T CB -0.298 68.590 68.868 0.034 0.000 0.871 367 T HN 0.147 nan 8.240 nan 0.000 0.454 368 F N 2.592 122.504 119.950 -0.063 0.000 2.069 368 F HA -0.036 4.492 4.527 0.001 0.000 0.298 368 F C 2.488 178.229 175.800 -0.098 0.000 1.113 368 F CA 1.005 58.957 58.000 -0.080 0.000 1.214 368 F CB -0.957 37.996 39.000 -0.080 0.000 0.978 368 F HN 0.147 nan 8.300 nan 0.000 0.474 369 A N 0.734 123.718 122.820 0.273 0.000 1.892 369 A HA -0.278 4.042 4.320 0.001 0.000 0.218 369 A C 2.481 180.083 177.584 0.029 0.000 1.188 369 A CA 2.096 54.206 52.037 0.123 0.000 0.631 369 A CB -1.024 17.996 19.000 0.032 0.000 0.822 369 A HN 0.503 nan 8.150 nan 0.000 0.447 370 R N -0.486 120.023 120.500 0.015 0.000 2.081 370 R HA -0.165 4.176 4.340 0.001 0.000 0.235 370 R C 2.252 178.529 176.300 -0.038 0.000 1.131 370 R CA 1.859 57.953 56.100 -0.010 0.000 0.960 370 R CB -0.251 30.046 30.300 -0.005 0.000 0.856 370 R HN 0.753 nan 8.270 nan 0.000 0.436 371 E N -0.471 119.691 120.200 -0.063 0.000 2.086 371 E HA -0.100 4.250 4.350 0.001 0.000 0.190 371 E C 1.692 178.203 176.600 -0.147 0.000 0.975 371 E CA 0.920 57.262 56.400 -0.097 0.000 0.813 371 E CB 0.195 29.830 29.700 -0.108 0.000 0.768 371 E HN 0.344 nan 8.360 nan 0.000 0.457 372 M N -0.062 119.397 119.600 -0.234 0.000 2.421 372 M HA 0.223 4.704 4.480 0.001 0.000 0.258 372 M C 0.915 177.076 176.300 -0.232 0.000 1.122 372 M CA 0.075 55.188 55.300 -0.312 0.000 1.078 372 M CB 1.313 33.518 32.600 -0.658 0.000 1.380 372 M HN -0.008 nan 8.290 nan 0.000 0.499 373 G N 1.629 110.352 108.800 -0.128 0.000 2.406 373 G HA2 0.096 4.056 3.960 0.001 0.000 0.251 373 G HA3 0.096 4.056 3.960 0.001 0.000 0.251 373 G C -0.093 174.770 174.900 -0.063 0.000 1.271 373 G CA -0.234 44.824 45.100 -0.070 0.000 0.859 373 G HN 0.364 nan 8.290 nan 0.000 0.540 374 E N 0.000 120.168 120.200 -0.054 0.000 2.725 374 E HA 0.000 4.350 4.350 0.001 0.000 0.291 374 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 374 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440