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 2biy_1_A DATA FIRST_RESID 72 DATA SEQUENCE PQPRKKRPED FKFGKILGEG SFSTVVLARE LATSREYAIK ILEKRHIIKE DATA SEQUENCE NKVPYVTRER DVMSRLDHPF FVKLYFTFQD DEKLYFGLSY AKNGELLKYI DATA SEQUENCE RKIGSFDETC TRFYTAEIVS ALEYLHGKGI IHRDLKPENI LLNEDMHIQI DATA SEQUENCE TDFGTAKVLS PESKQARANA FVGTAQYVSP ELLTEKSACK SSDLWALGCI DATA SEQUENCE IYQLVAGLPP FRAGNEYLIF QKIIKLEYDF PEKFFPKARD LVEKLLVLDA DATA SEQUENCE TKRLGCEEME GYGPLKAHPF FESVTWENLH QQTPPKLT 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.313 177.300 0.021 0.000 1.155 72 P CA 0.000 63.109 63.100 0.016 0.000 0.800 72 P CB 0.000 31.707 31.700 0.011 0.000 0.726 73 Q N 1.788 121.604 119.800 0.027 0.000 2.407 73 Q HA 0.679 5.019 4.340 -0.000 0.000 0.214 73 Q C -1.985 174.033 176.000 0.029 0.000 1.043 73 Q CA -0.918 54.907 55.803 0.036 0.000 0.983 73 Q CB -1.175 27.592 28.738 0.049 0.000 1.211 73 Q HN 0.490 nan 8.270 nan 0.000 0.564 74 P HA 0.468 nan 4.420 nan 0.000 0.269 74 P C -0.074 177.227 177.300 0.002 0.000 1.215 74 P CA 0.242 63.350 63.100 0.013 0.000 0.780 74 P CB 0.077 31.788 31.700 0.018 0.000 0.898 75 R N 1.538 122.023 120.500 -0.024 0.000 2.756 75 R HA 0.052 4.392 4.340 -0.000 0.000 0.264 75 R C 0.470 176.744 176.300 -0.043 0.000 1.026 75 R CA -0.020 56.060 56.100 -0.033 0.000 1.121 75 R CB -0.790 29.477 30.300 -0.054 0.000 0.999 75 R HN 0.480 nan 8.270 nan 0.000 0.449 76 K N 1.663 122.047 120.400 -0.026 0.000 2.451 76 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 76 K C -0.199 176.317 176.600 -0.140 0.000 1.020 76 K CA 0.542 56.820 56.287 -0.014 0.000 1.008 76 K CB 0.470 32.995 32.500 0.041 0.000 0.917 76 K HN 0.653 nan 8.250 nan 0.000 0.478 77 K N 3.068 123.336 120.400 -0.221 0.000 2.180 77 K HA 0.280 4.600 4.320 -0.000 0.000 0.251 77 K C -0.159 175.883 176.600 -0.931 0.000 1.014 77 K CA -0.148 55.828 56.287 -0.519 0.000 0.913 77 K CB 0.777 32.935 32.500 -0.570 0.000 1.008 77 K HN 0.480 nan 8.250 nan 0.000 0.490 78 R N 0.601 120.536 120.500 -0.943 0.000 2.808 78 R HA 0.199 4.539 4.340 -0.000 0.000 0.272 78 R C -2.109 173.844 176.300 -0.577 0.000 0.995 78 R CA -1.938 53.658 56.100 -0.839 0.000 0.917 78 R CB 1.096 31.186 30.300 -0.350 0.000 1.217 78 R HN 0.296 nan 8.270 nan 0.000 0.471 79 P HA -0.171 nan 4.420 nan 0.000 0.217 79 P C 0.165 177.624 177.300 0.265 0.000 1.148 79 P CA 1.292 64.511 63.100 0.199 0.000 0.828 79 P CB 0.323 32.096 31.700 0.122 0.000 0.783 80 E N -0.786 119.448 120.200 0.056 0.000 2.409 80 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 80 E C 1.197 177.753 176.600 -0.073 0.000 1.024 80 E CA 0.731 57.145 56.400 0.023 0.000 0.861 80 E CB -0.900 28.784 29.700 -0.027 0.000 0.788 80 E HN 0.321 nan 8.360 nan 0.000 0.521 81 D N -0.679 119.598 120.400 -0.206 0.000 2.363 81 D HA 0.005 4.644 4.640 -0.000 0.000 0.226 81 D C -0.338 175.543 176.300 -0.699 0.000 1.020 81 D CA 0.527 54.217 54.000 -0.516 0.000 0.892 81 D CB 0.134 40.435 40.800 -0.831 0.000 0.900 81 D HN 0.125 nan 8.370 nan 0.000 0.531 82 F N 0.040 119.906 119.950 -0.139 0.000 2.577 82 F HA 0.305 4.832 4.527 -0.000 0.000 0.318 82 F C 0.496 176.206 175.800 -0.151 0.000 1.065 82 F CA -1.246 56.620 58.000 -0.224 0.000 0.929 82 F CB 1.932 40.619 39.000 -0.522 0.000 1.237 82 F HN -0.512 nan 8.300 nan 0.000 0.468 83 K N 2.917 123.341 120.400 0.040 0.000 2.292 83 K HA 0.424 4.744 4.320 -0.000 0.000 0.270 83 K C -1.375 175.235 176.600 0.017 0.000 1.062 83 K CA -0.292 56.038 56.287 0.072 0.000 0.916 83 K CB 0.318 32.849 32.500 0.052 0.000 1.166 83 K HN 0.468 nan 8.250 nan 0.000 0.458 84 F N 1.748 121.784 119.950 0.143 0.000 2.410 84 F HA 0.318 4.845 4.527 -0.000 0.000 0.334 84 F C 1.410 177.252 175.800 0.070 0.000 1.134 84 F CA 0.663 58.728 58.000 0.108 0.000 1.227 84 F CB 1.358 40.422 39.000 0.107 0.000 1.194 84 F HN 0.697 nan 8.300 nan 0.000 0.571 85 G N 1.112 110.044 108.800 0.220 0.000 3.291 85 G HA2 0.350 4.310 3.960 -0.000 0.000 0.173 85 G HA3 0.350 4.310 3.960 -0.000 0.000 0.173 85 G C -1.060 173.905 174.900 0.109 0.000 1.099 85 G CA -0.939 44.234 45.100 0.121 0.000 0.794 85 G HN 0.575 nan 8.290 nan 0.000 0.651 86 K N -0.081 120.358 120.400 0.064 0.000 2.319 86 K HA 0.349 4.669 4.320 -0.000 0.000 0.265 86 K C -0.356 176.280 176.600 0.060 0.000 1.000 86 K CA -0.276 56.045 56.287 0.057 0.000 0.943 86 K CB 1.234 33.762 32.500 0.046 0.000 0.950 86 K HN 0.249 nan 8.250 nan 0.000 0.485 87 I N 3.361 123.964 120.570 0.055 0.000 2.556 87 I HA -0.088 4.081 4.170 -0.000 0.000 0.284 87 I C 1.133 177.284 176.117 0.058 0.000 1.114 87 I CA -0.137 61.194 61.300 0.053 0.000 1.418 87 I CB 0.548 38.571 38.000 0.037 0.000 1.394 87 I HN 0.628 nan 8.210 nan 0.000 0.552 88 L N 5.656 126.920 121.223 0.069 0.000 2.298 88 L HA 0.349 4.689 4.340 -0.000 0.000 0.209 88 L C 0.980 177.901 176.870 0.085 0.000 1.084 88 L CA 0.140 55.035 54.840 0.093 0.000 0.816 88 L CB -0.105 42.030 42.059 0.127 0.000 0.967 88 L HN 0.779 nan 8.230 nan 0.000 0.460 89 G N -0.568 108.273 108.800 0.069 0.000 2.547 89 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 89 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 89 G C -1.706 173.217 174.900 0.038 0.000 1.471 89 G CA -0.457 44.675 45.100 0.055 0.000 0.798 89 G HN -0.098 nan 8.290 nan 0.000 0.504 90 E N -0.338 119.877 120.200 0.025 0.000 2.255 90 E HA 0.526 4.876 4.350 -0.000 0.000 0.256 90 E C 0.310 176.912 176.600 0.004 0.000 0.887 90 E CA -0.644 55.760 56.400 0.007 0.000 0.782 90 E CB 1.907 31.604 29.700 -0.005 0.000 1.214 90 E HN 0.714 nan 8.360 nan 0.000 0.417 91 G N 0.455 109.259 108.800 0.006 0.000 2.537 91 G HA2 0.145 4.105 3.960 -0.000 0.000 0.297 91 G HA3 0.145 4.105 3.960 -0.000 0.000 0.297 91 G C 0.976 175.844 174.900 -0.054 0.000 1.310 91 G CA -0.273 44.829 45.100 0.003 0.000 1.027 91 G HN 0.494 nan 8.290 nan 0.000 0.505 92 S N -1.246 114.397 115.700 -0.095 0.000 2.423 92 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 92 S C 1.149 175.374 174.600 -0.626 0.000 1.014 92 S CA 1.041 59.037 58.200 -0.341 0.000 0.965 92 S CB -0.214 62.751 63.200 -0.391 0.000 0.785 92 S HN 0.378 nan 8.310 nan 0.000 0.495 93 F N 1.925 121.865 119.950 -0.017 0.000 2.724 93 F HA 0.418 4.945 4.527 -0.000 0.000 0.310 93 F C 0.672 176.441 175.800 -0.052 0.000 1.107 93 F CA -0.378 57.591 58.000 -0.053 0.000 1.218 93 F CB 0.678 39.578 39.000 -0.166 0.000 1.042 93 F HN 0.214 nan 8.300 nan 0.000 0.540 94 S N -1.558 114.179 115.700 0.061 0.000 2.588 94 S HA 0.756 5.225 4.470 -0.000 0.000 0.269 94 S C -0.738 173.851 174.600 -0.018 0.000 1.157 94 S CA -0.735 57.462 58.200 -0.005 0.000 0.824 94 S CB 2.379 65.575 63.200 -0.007 0.000 1.126 94 S HN -0.149 nan 8.310 nan 0.000 0.464 95 T N 1.315 115.844 114.554 -0.042 0.000 2.921 95 T HA 0.572 4.921 4.350 -0.000 0.000 0.297 95 T C -0.994 173.702 174.700 -0.006 0.000 1.013 95 T CA -0.545 61.541 62.100 -0.023 0.000 0.990 95 T CB 1.493 70.338 68.868 -0.039 0.000 1.023 95 T HN 0.656 nan 8.240 nan 0.000 0.447 96 V N 3.881 123.814 119.914 0.032 0.000 2.370 96 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 96 V C -0.122 176.019 176.094 0.079 0.000 1.029 96 V CA -0.611 61.729 62.300 0.066 0.000 0.870 96 V CB 1.326 33.205 31.823 0.093 0.000 0.984 96 V HN 0.703 nan 8.190 nan 0.000 0.451 97 V N 5.700 125.681 119.914 0.112 0.000 2.604 97 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 97 V C -0.232 175.930 176.094 0.113 0.000 1.043 97 V CA -0.827 61.559 62.300 0.144 0.000 0.888 97 V CB 1.945 33.917 31.823 0.249 0.000 0.995 97 V HN 0.698 nan 8.190 nan 0.000 0.429 98 L N 4.276 125.512 121.223 0.022 0.000 2.410 98 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 98 L C 0.272 177.117 176.870 -0.042 0.000 1.152 98 L CA 0.608 55.375 54.840 -0.122 0.000 0.855 98 L CB 0.586 42.495 42.059 -0.250 0.000 1.129 98 L HN 0.890 nan 8.230 nan 0.000 0.463 99 A N 5.836 128.601 122.820 -0.093 0.000 2.422 99 A HA 0.715 5.035 4.320 -0.000 0.000 0.302 99 A C -0.816 176.789 177.584 0.034 0.000 1.041 99 A CA -0.812 51.131 52.037 -0.156 0.000 0.708 99 A CB 1.052 19.738 19.000 -0.525 0.000 1.257 99 A HN 0.736 nan 8.150 nan 0.000 0.414 100 R N 1.818 122.354 120.500 0.061 0.000 2.295 100 R HA 0.363 4.703 4.340 -0.000 0.000 0.324 100 R C -0.403 175.999 176.300 0.171 0.000 0.968 100 R CA -0.294 55.873 56.100 0.112 0.000 0.837 100 R CB 0.838 31.161 30.300 0.037 0.000 1.133 100 R HN 0.837 nan 8.270 nan 0.000 0.450 101 E N 4.706 125.034 120.200 0.213 0.000 2.299 101 E HA -0.021 4.329 4.350 -0.000 0.000 0.272 101 E C 0.648 177.164 176.600 -0.140 0.000 1.043 101 E CA -0.136 56.204 56.400 -0.100 0.000 0.895 101 E CB 0.749 30.430 29.700 -0.032 0.000 1.011 101 E HN 0.700 nan 8.360 nan 0.000 0.432 102 L N 4.001 125.088 121.223 -0.226 0.000 2.017 102 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 102 L C 2.338 179.136 176.870 -0.120 0.000 1.073 102 L CA 1.374 56.131 54.840 -0.139 0.000 0.745 102 L CB -0.533 41.439 42.059 -0.145 0.000 0.894 102 L HN 0.653 nan 8.230 nan 0.000 0.432 103 A N -0.264 122.460 122.820 -0.161 0.000 2.070 103 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 103 A C 2.209 179.746 177.584 -0.078 0.000 1.159 103 A CA 2.173 54.138 52.037 -0.120 0.000 0.656 103 A CB -0.587 18.323 19.000 -0.149 0.000 0.800 103 A HN 0.568 nan 8.150 nan 0.000 0.453 104 T N -7.100 107.416 114.554 -0.065 0.000 2.958 104 T HA 0.275 4.625 4.350 -0.000 0.000 0.256 104 T C 0.800 175.489 174.700 -0.019 0.000 0.983 104 T CA 1.119 63.202 62.100 -0.028 0.000 0.924 104 T CB 0.245 69.113 68.868 0.001 0.000 1.136 104 T HN 0.905 nan 8.240 nan 0.000 0.506 105 S N 0.640 116.327 115.700 -0.021 0.000 3.146 105 S HA -0.199 4.271 4.470 -0.000 0.000 0.285 105 S C 0.286 174.879 174.600 -0.012 0.000 1.293 105 S CA 0.491 58.684 58.200 -0.011 0.000 1.137 105 S CB -1.462 61.732 63.200 -0.011 0.000 1.357 105 S HN 0.806 nan 8.310 nan 0.000 0.678 106 R N 1.401 121.891 120.500 -0.017 0.000 2.543 106 R HA 0.330 4.670 4.340 -0.000 0.000 0.277 106 R C 0.210 176.441 176.300 -0.114 0.000 1.074 106 R CA 0.189 56.225 56.100 -0.107 0.000 1.076 106 R CB 0.407 30.596 30.300 -0.185 0.000 0.993 106 R HN 0.471 nan 8.270 nan 0.000 0.459 107 E N 2.263 122.347 120.200 -0.193 0.000 2.156 107 E HA 0.197 4.547 4.350 -0.000 0.000 0.279 107 E C -1.149 175.290 176.600 -0.269 0.000 0.965 107 E CA -0.362 55.967 56.400 -0.118 0.000 0.789 107 E CB 1.175 30.863 29.700 -0.021 0.000 1.098 107 E HN 0.370 nan 8.360 nan 0.000 0.397 108 Y N 0.100 120.443 120.300 0.071 0.000 2.524 108 Y HA 0.490 5.040 4.550 -0.000 0.000 0.344 108 Y C 0.052 175.954 175.900 0.004 0.000 1.012 108 Y CA -1.101 57.051 58.100 0.087 0.000 1.068 108 Y CB 1.811 40.361 38.460 0.150 0.000 1.249 108 Y HN 0.510 nan 8.280 nan 0.000 0.468 109 A N 3.618 126.590 122.820 0.253 0.000 2.260 109 A HA 0.615 4.935 4.320 -0.000 0.000 0.312 109 A C -0.702 176.979 177.584 0.162 0.000 1.321 109 A CA -0.426 51.711 52.037 0.166 0.000 0.928 109 A CB -0.565 18.587 19.000 0.253 0.000 1.158 109 A HN 0.695 nan 8.150 nan 0.000 0.542 110 I N 2.662 123.311 120.570 0.131 0.000 2.321 110 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 110 I C 0.390 176.574 176.117 0.112 0.000 0.998 110 I CA -0.409 60.965 61.300 0.124 0.000 1.227 110 I CB 1.606 39.709 38.000 0.170 0.000 1.368 110 I HN 0.653 nan 8.210 nan 0.000 0.466 111 K N 7.854 128.292 120.400 0.063 0.000 2.227 111 K HA 0.572 4.892 4.320 -0.000 0.000 0.280 111 K C -1.071 175.404 176.600 -0.209 0.000 1.041 111 K CA -0.394 55.878 56.287 -0.024 0.000 0.905 111 K CB 0.878 33.396 32.500 0.030 0.000 1.068 111 K HN 0.554 nan 8.250 nan 0.000 0.470 112 I N 5.955 126.385 120.570 -0.232 0.000 2.406 112 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 112 I C -1.103 174.806 176.117 -0.346 0.000 0.999 112 I CA -1.111 59.941 61.300 -0.413 0.000 1.124 112 I CB 1.402 39.178 38.000 -0.374 0.000 1.289 112 I HN 0.436 nan 8.210 nan 0.000 0.441 113 L N 5.789 126.761 121.223 -0.418 0.000 2.410 113 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 113 L C -0.105 176.639 176.870 -0.211 0.000 0.983 113 L CA -0.393 54.292 54.840 -0.257 0.000 0.822 113 L CB 1.894 43.779 42.059 -0.291 0.000 1.285 113 L HN 0.517 nan 8.230 nan 0.000 0.409 114 E N 2.568 122.720 120.200 -0.081 0.000 2.223 114 E HA 0.124 4.473 4.350 -0.000 0.000 0.282 114 E C 0.377 176.985 176.600 0.013 0.000 1.046 114 E CA -0.181 56.198 56.400 -0.034 0.000 0.857 114 E CB 0.879 30.594 29.700 0.024 0.000 1.055 114 E HN 0.498 nan 8.360 nan 0.000 0.409 115 K N 2.969 123.364 120.400 -0.008 0.000 2.103 115 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 115 K C 1.935 178.562 176.600 0.045 0.000 1.048 115 K CA 0.853 57.147 56.287 0.011 0.000 0.930 115 K CB 0.041 32.550 32.500 0.015 0.000 0.716 115 K HN 0.256 nan 8.250 nan 0.000 0.444 116 R N 0.718 121.256 120.500 0.063 0.000 2.075 116 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 116 R C 1.908 178.293 176.300 0.141 0.000 1.126 116 R CA 1.630 57.777 56.100 0.079 0.000 0.963 116 R CB -0.812 29.524 30.300 0.061 0.000 0.858 116 R HN 0.477 nan 8.270 nan 0.000 0.435 117 H N -0.632 118.466 119.070 0.046 0.000 2.357 117 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 117 H C 2.028 177.442 175.328 0.143 0.000 1.082 117 H CA 1.563 57.669 56.048 0.097 0.000 1.342 117 H CB 0.104 29.927 29.762 0.101 0.000 1.389 117 H HN 0.124 nan 8.280 nan 0.000 0.511 118 I N 0.625 121.225 120.570 0.049 0.000 2.264 118 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 118 I C 2.324 178.402 176.117 -0.065 0.000 1.111 118 I CA 1.078 62.319 61.300 -0.099 0.000 1.382 118 I CB -0.114 37.842 38.000 -0.074 0.000 1.060 118 I HN 0.325 nan 8.210 nan 0.000 0.418 119 I N 0.071 120.644 120.570 0.006 0.000 2.193 119 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 119 I C 2.450 178.585 176.117 0.031 0.000 1.084 119 I CA 0.940 62.249 61.300 0.015 0.000 1.365 119 I CB -0.265 37.752 38.000 0.029 0.000 1.064 119 I HN 0.052 nan 8.210 nan 0.000 0.410 120 K N 0.844 121.286 120.400 0.070 0.000 2.074 120 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 120 K C 1.614 178.268 176.600 0.090 0.000 1.048 120 K CA 1.365 57.709 56.287 0.094 0.000 0.926 120 K CB -0.378 32.213 32.500 0.151 0.000 0.713 120 K HN 0.210 nan 8.250 nan 0.000 0.444 121 E N 0.314 120.561 120.200 0.078 0.000 2.444 121 E HA 0.057 4.406 4.350 -0.000 0.000 0.191 121 E C -0.707 175.872 176.600 -0.036 0.000 1.041 121 E CA -0.141 56.295 56.400 0.060 0.000 0.883 121 E CB -0.515 29.280 29.700 0.158 0.000 1.024 121 E HN 0.287 nan 8.360 nan 0.000 0.470 122 N N 1.240 119.922 118.700 -0.030 0.000 2.738 122 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 122 N C 0.117 175.608 175.510 -0.032 0.000 1.047 122 N CA 0.407 53.446 53.050 -0.018 0.000 0.707 122 N CB -0.313 38.185 38.487 0.019 0.000 0.937 122 N HN -0.014 nan 8.380 nan 0.000 0.545 123 K N -0.450 119.880 120.400 -0.117 0.000 2.414 123 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 123 K C 1.151 177.743 176.600 -0.012 0.000 1.026 123 K CA -0.030 56.188 56.287 -0.116 0.000 1.108 123 K CB 0.564 32.709 32.500 -0.593 0.000 0.855 123 K HN 0.145 nan 8.250 nan 0.000 0.517 124 V N 1.876 121.781 119.914 -0.015 0.000 2.332 124 V HA -0.191 3.928 4.120 -0.000 0.000 0.248 124 V C -0.851 175.238 176.094 -0.008 0.000 1.055 124 V CA 1.897 64.193 62.300 -0.006 0.000 1.038 124 V CB -1.201 30.618 31.823 -0.007 0.000 0.651 124 V HN 0.163 nan 8.190 nan 0.000 0.450 125 P HA -0.138 nan 4.420 nan 0.000 0.217 125 P C 1.323 178.511 177.300 -0.187 0.000 1.150 125 P CA 1.549 64.551 63.100 -0.163 0.000 0.832 125 P CB -0.109 31.420 31.700 -0.286 0.000 0.787 126 Y N -1.084 119.172 120.300 -0.073 0.000 2.220 126 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 126 Y C 2.386 178.277 175.900 -0.014 0.000 1.129 126 Y CA 0.729 58.793 58.100 -0.060 0.000 1.161 126 Y CB -1.380 37.014 38.460 -0.110 0.000 0.997 126 Y HN -0.270 nan 8.280 nan 0.000 0.522 127 V N -0.723 119.279 119.914 0.148 0.000 2.343 127 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 127 V C 2.132 178.328 176.094 0.170 0.000 1.051 127 V CA 2.358 64.759 62.300 0.169 0.000 1.036 127 V CB -1.080 30.813 31.823 0.116 0.000 0.654 127 V HN 0.442 nan 8.190 nan 0.000 0.451 128 T N -0.173 114.431 114.554 0.084 0.000 2.746 128 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 128 T C 2.053 176.753 174.700 -0.000 0.000 1.039 128 T CA 1.858 63.980 62.100 0.037 0.000 1.142 128 T CB -0.247 68.621 68.868 -0.000 0.000 0.866 128 T HN 0.402 nan 8.240 nan 0.000 0.444 129 R N 1.246 121.741 120.500 -0.009 0.000 2.081 129 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 129 R C 2.365 178.672 176.300 0.013 0.000 1.131 129 R CA 1.793 57.880 56.100 -0.023 0.000 0.960 129 R CB -0.209 30.062 30.300 -0.047 0.000 0.856 129 R HN 0.557 nan 8.270 nan 0.000 0.436 130 E N 0.154 120.399 120.200 0.076 0.000 2.051 130 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 130 E C 2.126 178.709 176.600 -0.028 0.000 0.991 130 E CA 1.268 57.736 56.400 0.114 0.000 0.799 130 E CB -0.132 29.700 29.700 0.221 0.000 0.748 130 E HN 0.331 nan 8.360 nan 0.000 0.449 131 R N 0.267 120.689 120.500 -0.130 0.000 2.073 131 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 131 R C 1.747 177.915 176.300 -0.220 0.000 1.134 131 R CA 2.141 58.035 56.100 -0.343 0.000 0.952 131 R CB -0.138 29.945 30.300 -0.362 0.000 0.850 131 R HN 0.208 nan 8.270 nan 0.000 0.433 132 D N -0.281 120.037 120.400 -0.138 0.000 2.117 132 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 132 D C 1.939 178.149 176.300 -0.151 0.000 0.982 132 D CA 1.113 55.039 54.000 -0.124 0.000 0.828 132 D CB -0.130 40.616 40.800 -0.089 0.000 0.967 132 D HN 0.097 nan 8.370 nan 0.000 0.464 133 V N 0.796 120.615 119.914 -0.159 0.000 2.307 133 V HA -0.205 3.914 4.120 -0.000 0.000 0.245 133 V C 2.479 178.362 176.094 -0.352 0.000 1.045 133 V CA 1.263 63.413 62.300 -0.248 0.000 1.024 133 V CB -0.351 31.330 31.823 -0.237 0.000 0.651 133 V HN 0.210 nan 8.190 nan 0.000 0.449 134 M N -0.328 119.088 119.600 -0.306 0.000 2.213 134 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 134 M C 2.313 178.471 176.300 -0.238 0.000 1.062 134 M CA 1.654 56.776 55.300 -0.295 0.000 1.105 134 M CB -0.445 32.052 32.600 -0.172 0.000 1.385 134 M HN 0.319 nan 8.290 nan 0.000 0.417 135 S N 0.053 115.628 115.700 -0.209 0.000 2.423 135 S HA -0.041 4.428 4.470 -0.000 0.000 0.231 135 S C 1.749 176.261 174.600 -0.146 0.000 1.014 135 S CA 0.910 59.012 58.200 -0.164 0.000 0.965 135 S CB -0.230 62.886 63.200 -0.140 0.000 0.785 135 S HN 0.462 nan 8.310 nan 0.000 0.495 136 R N 0.261 120.658 120.500 -0.172 0.000 2.240 136 R HA 0.208 4.547 4.340 -0.000 0.000 0.203 136 R C 0.009 176.224 176.300 -0.140 0.000 1.011 136 R CA 0.303 56.311 56.100 -0.153 0.000 1.007 136 R CB -0.102 30.093 30.300 -0.174 0.000 0.911 136 R HN 0.316 nan 8.270 nan 0.000 0.468 137 L N 1.127 122.239 121.223 -0.184 0.000 2.326 137 L HA 0.209 4.548 4.340 -0.000 0.000 0.278 137 L C -0.428 176.408 176.870 -0.057 0.000 1.092 137 L CA -0.288 54.477 54.840 -0.125 0.000 0.810 137 L CB 1.053 42.903 42.059 -0.349 0.000 1.153 137 L HN -0.090 nan 8.230 nan 0.000 0.439 138 D N 2.009 122.423 120.400 0.025 0.000 2.586 138 D HA 0.223 4.863 4.640 -0.000 0.000 0.254 138 D C -1.113 175.079 176.300 -0.181 0.000 1.248 138 D CA -0.151 53.815 54.000 -0.057 0.000 0.843 138 D CB 0.343 41.130 40.800 -0.022 0.000 1.332 138 D HN 0.424 nan 8.370 nan 0.000 0.523 139 H N 2.151 121.022 119.070 -0.333 0.000 3.029 139 H HA 0.275 4.831 4.556 -0.000 0.000 0.358 139 H C -2.231 172.933 175.328 -0.274 0.000 1.129 139 H CA -1.325 54.441 56.048 -0.471 0.000 1.230 139 H CB 2.504 31.694 29.762 -0.954 0.000 1.827 139 H HN 0.009 nan 8.280 nan 0.000 0.530 140 P HA -0.065 nan 4.420 nan 0.000 0.225 140 P C 0.682 177.897 177.300 -0.143 0.000 1.148 140 P CA 0.784 63.533 63.100 -0.584 0.000 0.779 140 P CB 0.042 31.013 31.700 -1.216 0.000 0.780 141 F N -1.239 118.782 119.950 0.118 0.000 2.645 141 F HA 0.318 4.845 4.527 -0.000 0.000 0.300 141 F C 0.569 176.083 175.800 -0.477 0.000 1.115 141 F CA -1.005 56.917 58.000 -0.129 0.000 1.355 141 F CB -0.771 38.125 39.000 -0.172 0.000 1.026 141 F HN -0.250 nan 8.300 nan 0.000 0.536 142 F N -1.362 118.748 119.950 0.266 0.000 2.551 142 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 142 F C 0.144 176.045 175.800 0.168 0.000 1.089 142 F CA -1.637 56.500 58.000 0.229 0.000 0.915 142 F CB 1.162 40.266 39.000 0.173 0.000 1.186 142 F HN -0.502 nan 8.300 nan 0.000 0.456 143 V N 2.838 122.973 119.914 0.368 0.000 2.617 143 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 143 V C 0.240 176.449 176.094 0.191 0.000 1.040 143 V CA -0.124 62.336 62.300 0.267 0.000 1.149 143 V CB 0.656 32.645 31.823 0.276 0.000 0.914 143 V HN 0.634 nan 8.190 nan 0.000 0.487 144 K N 4.312 124.767 120.400 0.092 0.000 2.143 144 K HA 0.488 4.808 4.320 -0.000 0.000 0.272 144 K C -0.814 175.705 176.600 -0.135 0.000 1.001 144 K CA -0.773 55.448 56.287 -0.111 0.000 0.915 144 K CB 1.121 33.411 32.500 -0.350 0.000 1.047 144 K HN 0.491 nan 8.250 nan 0.000 0.458 145 L N 5.701 126.806 121.223 -0.197 0.000 2.255 145 L HA 0.241 4.580 4.340 -0.000 0.000 0.289 145 L C -0.679 176.059 176.870 -0.220 0.000 1.046 145 L CA 0.196 54.933 54.840 -0.172 0.000 0.816 145 L CB 0.464 42.407 42.059 -0.193 0.000 1.197 145 L HN 0.792 nan 8.230 nan 0.000 0.427 146 Y N 5.288 125.504 120.300 -0.140 0.000 2.389 146 Y HA 0.263 4.813 4.550 -0.000 0.000 0.292 146 Y C 0.101 176.037 175.900 0.060 0.000 1.117 146 Y CA 0.577 58.663 58.100 -0.024 0.000 1.195 146 Y CB 0.182 38.682 38.460 0.068 0.000 1.076 146 Y HN 0.588 nan 8.280 nan 0.000 0.548 147 F N -2.601 117.459 119.950 0.184 0.000 2.741 147 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 147 F C -0.899 174.992 175.800 0.152 0.000 1.149 147 F CA -1.578 56.515 58.000 0.155 0.000 0.930 147 F CB 0.913 40.027 39.000 0.190 0.000 1.312 147 F HN -0.266 nan 8.300 nan 0.000 0.450 148 T N -0.310 114.511 114.554 0.445 0.000 2.903 148 T HA 0.902 5.252 4.350 -0.000 0.000 0.299 148 T C -1.192 173.818 174.700 0.516 0.000 1.093 148 T CA -0.704 61.630 62.100 0.389 0.000 1.002 148 T CB 2.389 71.404 68.868 0.246 0.000 1.127 148 T HN 1.485 nan 8.240 nan 0.000 0.488 149 F N -1.250 118.942 119.950 0.404 0.000 2.817 149 F HA 0.777 5.304 4.527 -0.000 0.000 0.317 149 F C -1.666 174.352 175.800 0.364 0.000 1.168 149 F CA -1.302 56.875 58.000 0.295 0.000 0.911 149 F CB 1.393 40.510 39.000 0.193 0.000 1.337 149 F HN 0.906 nan 8.300 nan 0.000 0.464 150 Q N 0.262 120.386 119.800 0.540 0.000 2.462 150 Q HA 0.620 4.959 4.340 -0.000 0.000 0.285 150 Q C -2.200 174.059 176.000 0.433 0.000 1.035 150 Q CA -0.944 55.134 55.803 0.459 0.000 0.799 150 Q CB 3.155 32.049 28.738 0.260 0.000 1.452 150 Q HN 0.748 nan 8.270 nan 0.000 0.404 151 D N 0.255 120.907 120.400 0.421 0.000 2.607 151 D HA 0.238 4.878 4.640 -0.000 0.000 0.253 151 D C -0.013 176.397 176.300 0.183 0.000 1.171 151 D CA -0.296 53.869 54.000 0.276 0.000 1.084 151 D CB 0.122 41.092 40.800 0.283 0.000 1.203 151 D HN 0.418 nan 8.370 nan 0.000 0.629 152 D N -1.083 119.398 120.400 0.135 0.000 2.144 152 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 152 D C 1.711 178.057 176.300 0.076 0.000 0.984 152 D CA 2.476 56.531 54.000 0.092 0.000 0.834 152 D CB -0.233 40.609 40.800 0.071 0.000 0.955 152 D HN 0.671 nan 8.370 nan 0.000 0.465 153 E N 0.213 120.458 120.200 0.075 0.000 2.413 153 E HA 0.126 4.476 4.350 -0.000 0.000 0.203 153 E C 0.676 177.277 176.600 0.001 0.000 0.957 153 E CA 0.189 56.611 56.400 0.037 0.000 0.950 153 E CB 0.172 29.887 29.700 0.024 0.000 0.957 153 E HN 0.159 nan 8.360 nan 0.000 0.497 154 K N -0.194 120.204 120.400 -0.003 0.000 2.375 154 K HA 0.700 5.020 4.320 -0.000 0.000 0.249 154 K C -0.868 175.627 176.600 -0.176 0.000 0.942 154 K CA -0.674 55.503 56.287 -0.183 0.000 0.806 154 K CB 2.639 34.884 32.500 -0.426 0.000 1.227 154 K HN 0.119 nan 8.250 nan 0.000 0.430 155 L N 2.500 123.538 121.223 -0.308 0.000 2.325 155 L HA 0.467 4.806 4.340 -0.000 0.000 0.279 155 L C -0.960 175.554 176.870 -0.593 0.000 1.054 155 L CA -0.845 53.830 54.840 -0.275 0.000 0.804 155 L CB 0.321 42.206 42.059 -0.290 0.000 1.200 155 L HN 0.489 nan 8.230 nan 0.000 0.436 156 Y N 1.760 121.823 120.300 -0.396 0.000 2.361 156 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 156 Y C -0.636 175.143 175.900 -0.202 0.000 0.965 156 Y CA -0.674 57.120 58.100 -0.511 0.000 1.091 156 Y CB 1.542 39.371 38.460 -1.050 0.000 1.182 156 Y HN 0.220 nan 8.280 nan 0.000 0.450 157 F N 1.630 121.506 119.950 -0.123 0.000 2.426 157 F HA 0.583 5.110 4.527 -0.000 0.000 0.348 157 F C 0.674 176.329 175.800 -0.242 0.000 1.124 157 F CA -2.027 55.888 58.000 -0.142 0.000 1.008 157 F CB 1.727 40.682 39.000 -0.074 0.000 1.139 157 F HN 0.598 nan 8.300 nan 0.000 0.452 158 G N 5.007 113.542 108.800 -0.441 0.000 2.327 158 G HA2 0.573 4.533 3.960 -0.000 0.000 0.302 158 G HA3 0.573 4.533 3.960 -0.000 0.000 0.302 158 G C -0.767 173.905 174.900 -0.379 0.000 1.113 158 G CA -0.350 44.183 45.100 -0.945 0.000 0.921 158 G HN 0.524 nan 8.290 nan 0.000 0.425 159 L N 1.700 122.952 121.223 0.049 0.000 2.319 159 L HA 0.460 4.799 4.340 -0.000 0.000 0.267 159 L C 0.694 177.838 176.870 0.457 0.000 1.011 159 L CA -1.079 53.912 54.840 0.252 0.000 0.818 159 L CB 2.142 44.331 42.059 0.216 0.000 1.316 159 L HN 0.562 nan 8.230 nan 0.000 0.432 160 S N -0.146 115.853 115.700 0.499 0.000 2.558 160 S HA 0.036 4.506 4.470 -0.000 0.000 0.288 160 S C -0.639 174.182 174.600 0.368 0.000 1.318 160 S CA -0.274 58.209 58.200 0.472 0.000 1.056 160 S CB 0.152 63.592 63.200 0.400 0.000 0.853 160 S HN 0.417 nan 8.310 nan 0.000 0.505 161 Y N 2.208 122.601 120.300 0.155 0.000 2.477 161 Y HA 0.473 5.023 4.550 -0.000 0.000 0.349 161 Y C 0.054 176.023 175.900 0.114 0.000 0.977 161 Y CA -1.918 56.253 58.100 0.119 0.000 1.214 161 Y CB -0.207 38.296 38.460 0.072 0.000 1.124 161 Y HN 0.852 nan 8.280 nan 0.000 0.521 162 A N 7.315 130.130 122.820 -0.008 0.000 2.671 162 A HA 0.237 4.557 4.320 -0.000 0.000 0.306 162 A C 1.132 178.508 177.584 -0.346 0.000 1.473 162 A CA -0.461 51.512 52.037 -0.106 0.000 1.155 162 A CB -0.239 18.793 19.000 0.054 0.000 1.123 162 A HN 0.970 nan 8.150 nan 0.000 0.545 163 K N 1.290 121.349 120.400 -0.567 0.000 2.152 163 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 163 K C 0.772 177.261 176.600 -0.186 0.000 1.048 163 K CA 1.247 57.155 56.287 -0.631 0.000 0.933 163 K CB 0.088 32.337 32.500 -0.417 0.000 0.721 163 K HN 0.601 nan 8.250 nan 0.000 0.447 164 N N 0.055 118.720 118.700 -0.058 0.000 2.336 164 N HA 0.027 4.767 4.740 -0.000 0.000 0.189 164 N C 0.631 176.242 175.510 0.170 0.000 1.113 164 N CA 0.818 53.923 53.050 0.091 0.000 0.858 164 N CB 0.899 39.451 38.487 0.109 0.000 0.970 164 N HN 0.305 nan 8.380 nan 0.000 0.471 165 G N 1.070 109.932 108.800 0.103 0.000 2.593 165 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.237 165 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.237 165 G C -0.741 174.243 174.900 0.140 0.000 1.312 165 G CA -0.588 44.583 45.100 0.118 0.000 0.896 165 G HN 0.314 nan 8.290 nan 0.000 0.574 166 E N -0.075 120.194 120.200 0.115 0.000 2.354 166 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 166 E C 1.443 178.143 176.600 0.165 0.000 1.036 166 E CA -0.354 56.107 56.400 0.101 0.000 0.876 166 E CB 1.450 31.185 29.700 0.058 0.000 1.009 166 E HN 0.563 nan 8.360 nan 0.000 0.416 167 L N 4.244 125.533 121.223 0.111 0.000 2.127 167 L HA -0.195 4.144 4.340 -0.000 0.000 0.211 167 L C 1.794 178.740 176.870 0.127 0.000 1.089 167 L CA 1.476 56.385 54.840 0.114 0.000 0.757 167 L CB -0.426 41.620 42.059 -0.023 0.000 0.899 167 L HN 0.642 nan 8.230 nan 0.000 0.434 168 L N -0.040 121.218 121.223 0.058 0.000 2.079 168 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 168 L C 2.557 179.450 176.870 0.038 0.000 1.081 168 L CA 2.123 56.985 54.840 0.037 0.000 0.752 168 L CB -0.893 41.182 42.059 0.026 0.000 0.896 168 L HN 0.440 nan 8.230 nan 0.000 0.433 169 K N -1.640 118.769 120.400 0.014 0.000 2.032 169 K HA -0.246 4.073 4.320 -0.000 0.000 0.209 169 K C 2.119 178.611 176.600 -0.180 0.000 1.048 169 K CA 2.134 58.350 56.287 -0.119 0.000 0.927 169 K CB -0.393 31.963 32.500 -0.240 0.000 0.712 169 K HN 0.397 nan 8.250 nan 0.000 0.441 170 Y N 0.668 121.000 120.300 0.052 0.000 2.263 170 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 170 Y C 2.061 178.081 175.900 0.200 0.000 1.130 170 Y CA 1.048 59.211 58.100 0.105 0.000 1.179 170 Y CB -0.120 38.403 38.460 0.105 0.000 0.998 170 Y HN 0.016 nan 8.280 nan 0.000 0.532 171 I N -0.119 120.616 120.570 0.274 0.000 2.163 171 I HA -0.338 3.831 4.170 -0.000 0.000 0.243 171 I C 2.350 178.535 176.117 0.113 0.000 1.085 171 I CA 1.488 62.881 61.300 0.155 0.000 1.347 171 I CB -0.359 37.629 38.000 -0.021 0.000 1.044 171 I HN 0.161 nan 8.210 nan 0.000 0.408 172 R N 0.504 121.042 120.500 0.062 0.000 2.075 172 R HA -0.165 4.174 4.340 -0.000 0.000 0.232 172 R C 2.343 178.660 176.300 0.028 0.000 1.126 172 R CA 1.137 57.256 56.100 0.032 0.000 0.963 172 R CB -0.322 29.981 30.300 0.005 0.000 0.858 172 R HN 0.334 nan 8.270 nan 0.000 0.435 173 K N 1.439 121.847 120.400 0.013 0.000 2.002 173 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 173 K C 2.061 178.687 176.600 0.043 0.000 1.048 173 K CA 1.714 57.999 56.287 -0.004 0.000 0.930 173 K CB -0.046 32.413 32.500 -0.068 0.000 0.714 173 K HN 0.272 nan 8.250 nan 0.000 0.438 174 I N -3.889 116.742 120.570 0.101 0.000 3.860 174 I HA 0.281 4.451 4.170 -0.000 0.000 0.319 174 I C 1.098 177.284 176.117 0.114 0.000 1.279 174 I CA 0.683 62.044 61.300 0.102 0.000 1.220 174 I CB 0.725 38.786 38.000 0.101 0.000 1.027 174 I HN 0.412 nan 8.210 nan 0.000 0.428 175 G N 1.989 110.861 108.800 0.120 0.000 2.812 175 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 175 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 175 G C 0.379 175.340 174.900 0.101 0.000 1.275 175 G CA 0.300 45.453 45.100 0.088 0.000 0.769 175 G HN 1.160 nan 8.290 nan 0.000 0.527 176 S N -0.431 115.366 115.700 0.162 0.000 2.558 176 S HA 0.689 5.158 4.470 -0.000 0.000 0.277 176 S C -1.067 173.751 174.600 0.363 0.000 1.143 176 S CA -0.732 57.574 58.200 0.177 0.000 0.865 176 S CB 1.355 64.577 63.200 0.037 0.000 1.102 176 S HN 0.951 nan 8.310 nan 0.000 0.454 177 F N 2.836 122.821 119.950 0.058 0.000 2.375 177 F HA 0.474 5.000 4.527 -0.000 0.000 0.333 177 F C 1.053 176.961 175.800 0.181 0.000 1.104 177 F CA -1.074 56.990 58.000 0.107 0.000 1.149 177 F CB 0.885 39.962 39.000 0.128 0.000 1.190 177 F HN 0.850 nan 8.300 nan 0.000 0.533 178 D N 0.137 120.706 120.400 0.283 0.000 2.398 178 D HA 0.038 4.677 4.640 -0.000 0.000 0.247 178 D C 0.916 177.289 176.300 0.123 0.000 1.227 178 D CA -0.320 53.824 54.000 0.240 0.000 0.980 178 D CB 0.260 41.107 40.800 0.078 0.000 1.106 178 D HN 0.694 nan 8.370 nan 0.000 0.493 179 E N -0.798 119.204 120.200 -0.329 0.000 2.077 179 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 179 E C 1.564 178.056 176.600 -0.181 0.000 0.989 179 E CA 1.518 57.556 56.400 -0.602 0.000 0.800 179 E CB -0.110 28.954 29.700 -1.061 0.000 0.746 179 E HN 0.561 nan 8.360 nan 0.000 0.452 180 T N -0.082 114.385 114.554 -0.146 0.000 2.746 180 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 180 T C 1.949 176.652 174.700 0.004 0.000 1.039 180 T CA 1.292 63.333 62.100 -0.098 0.000 1.142 180 T CB -0.397 68.405 68.868 -0.110 0.000 0.866 180 T HN 0.345 nan 8.240 nan 0.000 0.444 181 C N 1.296 120.633 119.300 0.062 0.000 2.476 181 C HA -0.034 4.425 4.460 -0.000 0.000 0.278 181 C C 3.089 178.367 174.990 0.480 0.000 1.274 181 C CA 0.868 60.003 59.018 0.195 0.000 1.713 181 C CB -1.333 26.402 27.740 -0.007 0.000 2.039 181 C HN 0.580 nan 8.230 nan 0.000 0.484 182 T N 0.700 115.543 114.554 0.481 0.000 2.684 182 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 182 T C 1.955 176.930 174.700 0.457 0.000 1.036 182 T CA 1.860 64.277 62.100 0.529 0.000 1.148 182 T CB -0.344 68.829 68.868 0.509 0.000 0.863 182 T HN 0.624 nan 8.240 nan 0.000 0.436 183 R N -0.147 120.507 120.500 0.257 0.000 2.073 183 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 183 R C 2.253 178.585 176.300 0.054 0.000 1.134 183 R CA 1.419 57.514 56.100 -0.008 0.000 0.952 183 R CB -0.587 29.480 30.300 -0.390 0.000 0.850 183 R HN 0.378 nan 8.270 nan 0.000 0.433 184 F N 0.546 120.436 119.950 -0.100 0.000 2.075 184 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 184 F C 1.612 177.242 175.800 -0.283 0.000 1.113 184 F CA 1.628 59.469 58.000 -0.265 0.000 1.218 184 F CB -0.498 38.256 39.000 -0.410 0.000 0.984 184 F HN 0.017 nan 8.300 nan 0.000 0.472 185 Y N 0.291 120.650 120.300 0.099 0.000 2.293 185 Y HA -0.175 4.374 4.550 -0.000 0.000 0.291 185 Y C 2.677 178.552 175.900 -0.042 0.000 1.137 185 Y CA 1.807 59.913 58.100 0.010 0.000 1.202 185 Y CB -1.319 37.269 38.460 0.213 0.000 0.990 185 Y HN 0.021 nan 8.280 nan 0.000 0.537 186 T N -0.218 114.472 114.554 0.227 0.000 2.708 186 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 186 T C 2.265 177.066 174.700 0.168 0.000 1.037 186 T CA 1.327 63.599 62.100 0.287 0.000 1.146 186 T CB -0.647 68.552 68.868 0.551 0.000 0.865 186 T HN 0.434 nan 8.240 nan 0.000 0.435 187 A N 1.764 124.570 122.820 -0.022 0.000 1.883 187 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 187 A C 2.228 179.682 177.584 -0.216 0.000 1.186 187 A CA 1.739 53.579 52.037 -0.329 0.000 0.624 187 A CB -0.590 17.917 19.000 -0.822 0.000 0.822 187 A HN 0.562 nan 8.150 nan 0.000 0.444 188 E N -0.456 119.472 120.200 -0.453 0.000 2.077 188 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 188 E C 1.956 178.320 176.600 -0.393 0.000 0.989 188 E CA 1.349 57.373 56.400 -0.626 0.000 0.800 188 E CB -0.340 28.733 29.700 -1.044 0.000 0.746 188 E HN 0.738 nan 8.360 nan 0.000 0.452 189 I N 0.697 121.144 120.570 -0.204 0.000 2.226 189 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 189 I C 2.446 178.572 176.117 0.015 0.000 1.100 189 I CA 0.763 62.007 61.300 -0.092 0.000 1.374 189 I CB -0.269 37.718 38.000 -0.022 0.000 1.057 189 I HN -0.042 nan 8.210 nan 0.000 0.413 190 V N -0.107 119.869 119.914 0.104 0.000 2.343 190 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 190 V C 2.622 178.784 176.094 0.113 0.000 1.051 190 V CA 2.265 64.674 62.300 0.181 0.000 1.036 190 V CB -0.508 31.445 31.823 0.217 0.000 0.654 190 V HN 0.460 nan 8.190 nan 0.000 0.451 191 S N -0.460 115.347 115.700 0.178 0.000 2.368 191 S HA -0.168 4.301 4.470 -0.000 0.000 0.225 191 S C 2.144 176.807 174.600 0.104 0.000 1.030 191 S CA 1.551 59.865 58.200 0.190 0.000 0.999 191 S CB -0.302 63.158 63.200 0.433 0.000 0.844 191 S HN 0.616 nan 8.310 nan 0.000 0.459 192 A N 1.477 124.371 122.820 0.123 0.000 1.877 192 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 192 A C 2.201 179.878 177.584 0.155 0.000 1.186 192 A CA 1.484 53.562 52.037 0.069 0.000 0.620 192 A CB -0.860 18.022 19.000 -0.197 0.000 0.822 192 A HN 0.570 nan 8.150 nan 0.000 0.443 193 L N -0.829 120.394 121.223 0.000 0.000 2.083 193 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 193 L C 2.656 179.256 176.870 -0.451 0.000 1.083 193 L CA 1.736 56.462 54.840 -0.190 0.000 0.752 193 L CB -0.499 41.476 42.059 -0.141 0.000 0.899 193 L HN 0.627 nan 8.230 nan 0.000 0.433 194 E N -0.136 119.669 120.200 -0.658 0.000 2.058 194 E HA -0.312 4.037 4.350 -0.000 0.000 0.194 194 E C 2.216 178.584 176.600 -0.387 0.000 0.997 194 E CA 1.720 57.486 56.400 -1.057 0.000 0.801 194 E CB -0.250 28.868 29.700 -0.971 0.000 0.746 194 E HN 0.445 nan 8.360 nan 0.000 0.450 195 Y N 0.718 120.845 120.300 -0.288 0.000 2.128 195 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 195 Y C 2.136 177.949 175.900 -0.145 0.000 1.154 195 Y CA 1.748 59.733 58.100 -0.193 0.000 1.149 195 Y CB -0.437 37.858 38.460 -0.276 0.000 0.976 195 Y HN 0.165 nan 8.280 nan 0.000 0.505 196 L N -0.020 121.159 121.223 -0.074 0.000 2.017 196 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 196 L C 2.372 179.232 176.870 -0.016 0.000 1.073 196 L CA 2.212 56.990 54.840 -0.105 0.000 0.745 196 L CB -0.984 41.174 42.059 0.165 0.000 0.894 196 L HN 0.378 nan 8.230 nan 0.000 0.432 197 H N -1.904 117.134 119.070 -0.055 0.000 2.423 197 H HA -0.049 4.506 4.556 -0.000 0.000 0.297 197 H C 1.997 177.283 175.328 -0.072 0.000 1.075 197 H CA 0.470 56.516 56.048 -0.003 0.000 1.342 197 H CB -0.090 29.753 29.762 0.136 0.000 1.395 197 H HN 0.522 nan 8.280 nan 0.000 0.530 198 G N 0.848 109.626 108.800 -0.036 0.000 2.471 198 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.219 198 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.219 198 G C 1.409 176.208 174.900 -0.168 0.000 1.125 198 G CA 0.295 45.331 45.100 -0.107 0.000 0.775 198 G HN 0.319 nan 8.290 nan 0.000 0.548 199 K N -0.062 120.189 120.400 -0.250 0.000 2.444 199 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 199 K C 1.429 177.943 176.600 -0.142 0.000 1.024 199 K CA 0.363 56.502 56.287 -0.247 0.000 1.077 199 K CB 0.341 32.613 32.500 -0.380 0.000 0.833 199 K HN 0.288 nan 8.250 nan 0.000 0.517 200 G N 2.191 110.941 108.800 -0.083 0.000 2.160 200 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 200 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 200 G C -0.066 174.810 174.900 -0.039 0.000 1.022 200 G CA -0.128 44.939 45.100 -0.055 0.000 0.741 200 G HN 0.248 nan 8.290 nan 0.000 0.508 201 I N 0.513 121.083 120.570 0.000 0.000 2.378 201 I HA 0.487 4.656 4.170 -0.000 0.000 0.291 201 I C 0.500 176.716 176.117 0.164 0.000 0.992 201 I CA -1.129 60.197 61.300 0.044 0.000 1.154 201 I CB 1.634 39.634 38.000 -0.001 0.000 1.315 201 I HN -0.042 nan 8.210 nan 0.000 0.448 202 I N 5.029 125.676 120.570 0.128 0.000 2.315 202 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 202 I C 1.120 177.381 176.117 0.240 0.000 1.006 202 I CA -0.339 61.071 61.300 0.185 0.000 1.265 202 I CB 1.246 39.290 38.000 0.073 0.000 1.387 202 I HN 0.679 nan 8.210 nan 0.000 0.475 203 H N 6.645 125.866 119.070 0.252 0.000 2.293 203 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 203 H C 1.166 176.555 175.328 0.101 0.000 1.082 203 H CA 2.168 58.330 56.048 0.190 0.000 1.308 203 H CB 0.274 30.127 29.762 0.151 0.000 1.375 203 H HN 0.595 nan 8.280 nan 0.000 0.495 204 R N -1.681 118.990 120.500 0.285 0.000 3.749 204 R HA -0.186 4.154 4.340 -0.000 0.000 0.476 204 R C -0.446 175.976 176.300 0.203 0.000 0.814 204 R CA 1.202 57.407 56.100 0.174 0.000 1.494 204 R CB -1.689 28.656 30.300 0.075 0.000 2.164 204 R HN 0.451 nan 8.270 nan 0.000 0.473 205 D N 0.322 120.951 120.400 0.381 0.000 2.940 205 D HA 0.175 4.815 4.640 -0.000 0.000 0.366 205 D C -1.039 175.369 176.300 0.180 0.000 1.446 205 D CA -0.372 53.788 54.000 0.267 0.000 0.780 205 D CB 0.343 41.243 40.800 0.167 0.000 1.206 205 D HN 0.009 nan 8.370 nan 0.000 0.454 206 L N 2.142 123.372 121.223 0.012 0.000 2.410 206 L HA 0.365 4.704 4.340 -0.000 0.000 0.273 206 L C -0.024 176.643 176.870 -0.337 0.000 1.152 206 L CA 0.704 55.339 54.840 -0.342 0.000 0.855 206 L CB 0.054 41.940 42.059 -0.289 0.000 1.129 206 L HN 0.199 nan 8.230 nan 0.000 0.463 207 K N 2.749 122.892 120.400 -0.429 0.000 2.642 207 K HA 0.418 4.737 4.320 -0.000 0.000 0.290 207 K C -2.839 173.531 176.600 -0.383 0.000 1.006 207 K CA -1.454 54.423 56.287 -0.684 0.000 0.869 207 K CB 0.754 32.744 32.500 -0.850 0.000 1.499 207 K HN 0.049 nan 8.250 nan 0.000 0.403 208 P HA -0.204 nan 4.420 nan 0.000 0.221 208 P C 0.896 178.145 177.300 -0.085 0.000 1.145 208 P CA 1.276 64.287 63.100 -0.148 0.000 0.795 208 P CB 0.198 31.847 31.700 -0.085 0.000 0.775 209 E N -0.439 119.710 120.200 -0.084 0.000 2.204 209 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 209 E C 1.053 177.643 176.600 -0.017 0.000 0.989 209 E CA 0.951 57.337 56.400 -0.024 0.000 0.824 209 E CB -0.292 29.405 29.700 -0.004 0.000 0.756 209 E HN 0.100 nan 8.360 nan 0.000 0.477 210 N N 0.055 118.722 118.700 -0.056 0.000 2.230 210 N HA 0.162 4.902 4.740 -0.000 0.000 0.202 210 N C -0.598 174.884 175.510 -0.046 0.000 1.119 210 N CA 0.148 53.179 53.050 -0.031 0.000 0.851 210 N CB 0.713 39.171 38.487 -0.048 0.000 0.990 210 N HN 0.177 nan 8.380 nan 0.000 0.497 211 I N 2.131 122.662 120.570 -0.065 0.000 2.310 211 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 211 I C 0.182 176.298 176.117 -0.001 0.000 1.073 211 I CA -0.311 60.957 61.300 -0.054 0.000 1.216 211 I CB 0.539 38.484 38.000 -0.091 0.000 1.415 211 I HN -0.249 nan 8.210 nan 0.000 0.480 212 L N 6.126 127.370 121.223 0.036 0.000 2.469 212 L HA 0.541 4.881 4.340 -0.000 0.000 0.253 212 L C -0.324 176.583 176.870 0.062 0.000 1.143 212 L CA -0.845 54.034 54.840 0.065 0.000 0.804 212 L CB 0.679 42.793 42.059 0.092 0.000 1.214 212 L HN 0.411 nan 8.230 nan 0.000 0.476 213 L N 1.080 122.345 121.223 0.070 0.000 2.409 213 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 213 L C -0.385 176.516 176.870 0.052 0.000 0.980 213 L CA -0.788 54.086 54.840 0.057 0.000 0.826 213 L CB 1.842 43.899 42.059 -0.003 0.000 1.268 213 L HN 0.667 nan 8.230 nan 0.000 0.407 214 N N 1.137 119.887 118.700 0.082 0.000 2.322 214 N HA -0.007 4.733 4.740 -0.000 0.000 0.270 214 N C 0.641 176.166 175.510 0.026 0.000 1.286 214 N CA -0.324 52.759 53.050 0.054 0.000 0.948 214 N CB 0.417 38.971 38.487 0.112 0.000 1.164 214 N HN 0.659 nan 8.380 nan 0.000 0.551 215 E N -1.395 118.808 120.200 0.006 0.000 2.204 215 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 215 E C -0.162 176.454 176.600 0.026 0.000 0.990 215 E CA 1.018 57.417 56.400 -0.001 0.000 0.821 215 E CB -0.035 29.660 29.700 -0.008 0.000 0.750 215 E HN 0.500 nan 8.360 nan 0.000 0.477 216 D N -0.183 120.261 120.400 0.073 0.000 2.325 216 D HA 0.018 4.658 4.640 -0.000 0.000 0.225 216 D C 0.324 176.622 176.300 -0.003 0.000 1.096 216 D CA 0.088 54.135 54.000 0.078 0.000 0.844 216 D CB 0.543 41.465 40.800 0.203 0.000 0.925 216 D HN 0.141 nan 8.370 nan 0.000 0.513 217 M N 0.356 119.953 119.600 -0.005 0.000 2.751 217 M HA -0.213 4.266 4.480 -0.000 0.000 0.199 217 M C -0.425 175.879 176.300 0.005 0.000 0.550 217 M CA 0.857 56.130 55.300 -0.046 0.000 0.640 217 M CB -2.429 30.101 32.600 -0.117 0.000 2.351 217 M HN 0.243 nan 8.290 nan 0.000 0.613 218 H N 0.627 119.816 119.070 0.198 0.000 2.505 218 H HA 0.596 5.152 4.556 -0.000 0.000 0.351 218 H C 0.774 176.218 175.328 0.194 0.000 1.151 218 H CA -0.333 55.873 56.048 0.262 0.000 1.339 218 H CB 1.070 31.031 29.762 0.331 0.000 1.483 218 H HN 0.564 nan 8.280 nan 0.000 0.558 219 I N 0.026 120.730 120.570 0.223 0.000 2.720 219 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 219 I C -0.481 175.710 176.117 0.123 0.000 1.090 219 I CA -0.404 60.941 61.300 0.076 0.000 1.384 219 I CB 0.702 38.638 38.000 -0.107 0.000 1.420 219 I HN 0.287 nan 8.210 nan 0.000 0.575 220 Q N 6.484 126.330 119.800 0.076 0.000 2.650 220 Q HA 0.490 4.830 4.340 -0.000 0.000 0.239 220 Q C -0.911 175.133 176.000 0.073 0.000 0.893 220 Q CA -0.335 55.529 55.803 0.101 0.000 0.755 220 Q CB 2.105 30.929 28.738 0.143 0.000 1.349 220 Q HN 0.722 nan 8.270 nan 0.000 0.461 221 I N 1.154 121.726 120.570 0.004 0.000 2.575 221 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 221 I C 0.809 177.124 176.117 0.331 0.000 1.085 221 I CA 0.436 61.781 61.300 0.075 0.000 1.403 221 I CB 1.182 39.163 38.000 -0.032 0.000 1.409 221 I HN 0.387 nan 8.210 nan 0.000 0.557 222 T N 2.668 117.345 114.554 0.205 0.000 2.696 222 T HA 0.324 4.674 4.350 -0.000 0.000 0.291 222 T C -1.287 173.373 174.700 -0.067 0.000 1.095 222 T CA -0.214 62.022 62.100 0.227 0.000 1.026 222 T CB 1.238 70.240 68.868 0.223 0.000 1.390 222 T HN 0.736 nan 8.240 nan 0.000 0.513 223 D N -0.076 120.307 120.400 -0.027 0.000 3.114 223 D HA -0.112 4.527 4.640 -0.000 0.000 0.253 223 D C -0.493 175.581 176.300 -0.376 0.000 1.046 223 D CA 0.351 54.299 54.000 -0.087 0.000 0.897 223 D CB -1.589 39.205 40.800 -0.009 0.000 1.018 223 D HN 0.368 nan 8.370 nan 0.000 0.425 224 F N -0.441 119.509 119.950 -0.001 0.000 2.695 224 F HA 0.386 4.913 4.527 -0.000 0.000 0.303 224 F C 2.368 178.145 175.800 -0.039 0.000 1.091 224 F CA 0.341 58.287 58.000 -0.091 0.000 1.300 224 F CB 0.517 39.494 39.000 -0.039 0.000 1.071 224 F HN 0.319 nan 8.300 nan 0.000 0.578 225 G N -0.093 108.794 108.800 0.145 0.000 2.432 225 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 225 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 225 G C 1.556 176.585 174.900 0.216 0.000 1.135 225 G CA 1.557 46.764 45.100 0.179 0.000 0.767 225 G HN 0.368 nan 8.290 nan 0.000 0.550 226 T N -1.292 113.345 114.554 0.139 0.000 3.188 226 T HA 0.640 4.990 4.350 -0.000 0.000 0.250 226 T C 1.037 175.758 174.700 0.035 0.000 1.077 226 T CA 0.265 62.456 62.100 0.152 0.000 0.967 226 T CB 0.337 69.268 68.868 0.105 0.000 1.006 226 T HN 0.374 nan 8.240 nan 0.000 0.552 227 A N 1.030 123.854 122.820 0.007 0.000 2.406 227 A HA 0.628 4.947 4.320 -0.000 0.000 0.243 227 A C 0.540 178.132 177.584 0.014 0.000 1.082 227 A CA -0.350 51.700 52.037 0.022 0.000 0.786 227 A CB -0.054 19.034 19.000 0.147 0.000 1.029 227 A HN 0.789 nan 8.150 nan 0.000 0.495 228 K N 0.485 120.896 120.400 0.018 0.000 2.270 228 K HA 0.631 4.951 4.320 -0.000 0.000 0.255 228 K C -1.061 175.530 176.600 -0.015 0.000 0.936 228 K CA -0.551 55.726 56.287 -0.016 0.000 0.809 228 K CB 1.583 34.070 32.500 -0.023 0.000 1.131 228 K HN 0.925 nan 8.250 nan 0.000 0.427 229 V N 4.344 124.234 119.914 -0.039 0.000 2.328 229 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 229 V C 0.033 176.097 176.094 -0.050 0.000 1.021 229 V CA -0.756 61.516 62.300 -0.046 0.000 0.838 229 V CB 0.751 32.538 31.823 -0.061 0.000 0.999 229 V HN 0.791 nan 8.190 nan 0.000 0.447 230 L N 4.547 125.742 121.223 -0.047 0.000 2.371 230 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 230 L C 0.910 177.750 176.870 -0.049 0.000 1.124 230 L CA 0.073 54.884 54.840 -0.049 0.000 0.816 230 L CB 1.499 43.528 42.059 -0.050 0.000 1.129 230 L HN 0.789 nan 8.230 nan 0.000 0.448 231 S N 1.983 117.656 115.700 -0.046 0.000 2.601 231 S HA 0.319 4.789 4.470 -0.000 0.000 0.271 231 S C -1.825 172.751 174.600 -0.039 0.000 1.305 231 S CA -1.269 56.906 58.200 -0.043 0.000 1.022 231 S CB 1.217 64.394 63.200 -0.040 0.000 0.940 231 S HN 0.407 nan 8.310 nan 0.000 0.525 232 P HA -0.175 nan 4.420 nan 0.000 0.218 232 P C 0.862 178.144 177.300 -0.029 0.000 1.152 232 P CA 1.504 64.584 63.100 -0.033 0.000 0.857 232 P CB -0.051 31.631 31.700 -0.030 0.000 0.787 233 E N -0.668 119.515 120.200 -0.029 0.000 2.482 233 E HA 0.025 4.374 4.350 -0.000 0.000 0.196 233 E C 0.354 176.937 176.600 -0.028 0.000 1.047 233 E CA 0.302 56.686 56.400 -0.026 0.000 0.869 233 E CB -0.034 29.651 29.700 -0.025 0.000 0.836 233 E HN 0.317 nan 8.360 nan 0.000 0.520 234 S N -0.117 115.564 115.700 -0.032 0.000 2.557 234 S HA 0.401 4.871 4.470 -0.000 0.000 0.291 234 S C 0.124 174.701 174.600 -0.038 0.000 1.116 234 S CA -0.957 57.222 58.200 -0.034 0.000 0.992 234 S CB 1.809 64.987 63.200 -0.037 0.000 1.028 234 S HN -0.204 nan 8.310 nan 0.000 0.484 235 K N 1.334 121.711 120.400 -0.038 0.000 2.358 235 K HA 0.388 4.708 4.320 -0.000 0.000 0.200 235 K C 0.140 176.710 176.600 -0.049 0.000 1.030 235 K CA 0.311 56.571 56.287 -0.044 0.000 1.097 235 K CB 0.207 32.684 32.500 -0.038 0.000 0.862 235 K HN 0.733 nan 8.250 nan 0.000 0.534 236 Q N -0.575 119.197 119.800 -0.046 0.000 2.413 236 Q HA 0.728 5.068 4.340 -0.000 0.000 0.276 236 Q C -1.550 174.420 176.000 -0.050 0.000 1.099 236 Q CA -0.840 54.933 55.803 -0.049 0.000 0.814 236 Q CB 2.701 31.410 28.738 -0.047 0.000 1.379 236 Q HN 0.099 nan 8.270 nan 0.000 0.436 237 A N 0.768 123.556 122.820 -0.053 0.000 2.398 237 A HA 0.778 5.098 4.320 -0.000 0.000 0.301 237 A C -0.582 176.965 177.584 -0.062 0.000 1.041 237 A CA -0.497 51.507 52.037 -0.055 0.000 0.711 237 A CB 1.159 20.127 19.000 -0.052 0.000 1.240 237 A HN 0.800 nan 8.150 nan 0.000 0.420 238 R N 0.660 121.124 120.500 -0.061 0.000 2.538 238 R HA 0.553 4.893 4.340 -0.000 0.000 0.282 238 R C 0.273 176.525 176.300 -0.080 0.000 1.009 238 R CA 0.649 56.709 56.100 -0.067 0.000 1.063 238 R CB -0.510 29.758 30.300 -0.054 0.000 0.945 238 R HN 2.548 nan 8.270 nan 0.000 0.414 239 A N 3.035 125.791 122.820 -0.106 0.000 2.513 239 A HA 0.513 4.833 4.320 -0.000 0.000 0.296 239 A C -1.210 176.230 177.584 -0.239 0.000 1.052 239 A CA -0.892 51.062 52.037 -0.138 0.000 0.714 239 A CB 1.373 20.306 19.000 -0.111 0.000 1.279 239 A HN 0.792 nan 8.150 nan 0.000 0.397 240 N N 1.690 120.176 118.700 -0.357 0.000 2.444 240 N HA 0.349 5.089 4.740 -0.000 0.000 0.271 240 N C 1.264 176.314 175.510 -0.766 0.000 1.069 240 N CA 0.493 53.056 53.050 -0.811 0.000 0.965 240 N CB 1.917 39.692 38.487 -1.187 0.000 1.092 240 N HN 0.791 nan 8.380 nan 0.000 0.476 241 A N 2.906 125.275 122.820 -0.751 0.000 1.972 241 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 241 A C 1.500 178.951 177.584 -0.221 0.000 1.169 241 A CA 1.168 52.943 52.037 -0.437 0.000 0.635 241 A CB -0.750 17.957 19.000 -0.488 0.000 0.810 241 A HN 0.735 nan 8.150 nan 0.000 0.446 242 F N -0.186 119.759 119.950 -0.010 0.000 2.365 242 F HA 0.129 4.655 4.527 -0.000 0.000 0.300 242 F C 0.602 176.461 175.800 0.099 0.000 1.090 242 F CA -0.211 57.854 58.000 0.108 0.000 1.408 242 F CB -0.836 38.220 39.000 0.093 0.000 1.060 242 F HN -0.135 nan 8.300 nan 0.000 0.534 243 V N 1.514 121.374 119.914 -0.090 0.000 2.498 243 V HA 0.685 4.805 4.120 -0.000 0.000 0.279 243 V C 0.566 176.657 176.094 -0.005 0.000 1.048 243 V CA -0.236 62.044 62.300 -0.032 0.000 0.967 243 V CB 0.177 31.956 31.823 -0.074 0.000 0.988 243 V HN 0.643 nan 8.190 nan 0.000 0.473 244 G N 3.945 112.781 108.800 0.061 0.000 2.541 244 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 244 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 244 G C -0.487 174.507 174.900 0.157 0.000 1.286 244 G CA -0.565 44.594 45.100 0.099 0.000 0.894 244 G HN 0.728 nan 8.290 nan 0.000 0.575 245 T N 1.304 115.981 114.554 0.206 0.000 2.767 245 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 245 T C 1.723 176.596 174.700 0.288 0.000 0.963 245 T CA 0.900 63.151 62.100 0.252 0.000 1.019 245 T CB 1.421 70.471 68.868 0.303 0.000 0.923 245 T HN 1.707 nan 8.240 nan 0.000 0.468 246 A N 3.257 126.211 122.820 0.224 0.000 1.917 246 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 246 A C 2.135 179.805 177.584 0.144 0.000 1.182 246 A CA 1.596 53.777 52.037 0.239 0.000 0.633 246 A CB -0.599 18.348 19.000 -0.087 0.000 0.819 246 A HN 0.871 nan 8.150 nan 0.000 0.448 247 Q N -2.284 117.503 119.800 -0.022 0.000 2.364 247 Q HA -0.155 4.184 4.340 -0.000 0.000 0.209 247 Q C 0.563 176.332 176.000 -0.386 0.000 0.977 247 Q CA 1.386 57.022 55.803 -0.278 0.000 0.885 247 Q CB -0.123 28.290 28.738 -0.541 0.000 0.941 247 Q HN 0.920 nan 8.270 nan 0.000 0.464 248 Y N -1.741 118.684 120.300 0.208 0.000 2.557 248 Y HA 0.209 4.759 4.550 -0.000 0.000 0.247 248 Y C 0.129 176.191 175.900 0.270 0.000 1.164 248 Y CA -0.553 57.699 58.100 0.252 0.000 1.218 248 Y CB 0.848 39.409 38.460 0.168 0.000 1.210 248 Y HN -0.229 nan 8.280 nan 0.000 0.529 249 V N 2.321 122.387 119.914 0.254 0.000 2.572 249 V HA 0.062 4.182 4.120 -0.000 0.000 0.291 249 V C 0.606 176.556 176.094 -0.240 0.000 1.039 249 V CA -0.513 61.816 62.300 0.049 0.000 1.055 249 V CB 0.704 32.548 31.823 0.035 0.000 0.969 249 V HN 0.424 nan 8.190 nan 0.000 0.482 250 S N 7.133 122.561 115.700 -0.452 0.000 2.584 250 S HA 0.323 4.793 4.470 -0.000 0.000 0.273 250 S C -1.307 172.803 174.600 -0.816 0.000 1.311 250 S CA -1.125 56.457 58.200 -1.030 0.000 1.034 250 S CB 1.261 64.108 63.200 -0.589 0.000 0.939 250 S HN 0.628 nan 8.310 nan 0.000 0.513 251 P HA -0.194 nan 4.420 nan 0.000 0.218 251 P C 1.337 178.392 177.300 -0.409 0.000 1.148 251 P CA 1.289 64.010 63.100 -0.631 0.000 0.822 251 P CB -0.053 31.280 31.700 -0.611 0.000 0.784 252 E N 0.154 120.136 120.200 -0.363 0.000 2.204 252 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 252 E C 1.956 178.420 176.600 -0.226 0.000 0.989 252 E CA 0.852 57.109 56.400 -0.238 0.000 0.824 252 E CB -1.182 28.409 29.700 -0.182 0.000 0.756 252 E HN 0.222 nan 8.360 nan 0.000 0.477 253 L N 0.679 121.738 121.223 -0.272 0.000 2.141 253 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 253 L C 2.544 179.250 176.870 -0.274 0.000 1.094 253 L CA 1.079 55.763 54.840 -0.260 0.000 0.763 253 L CB -0.294 41.598 42.059 -0.278 0.000 0.908 253 L HN 0.096 nan 8.230 nan 0.000 0.437 254 L N -1.669 119.362 121.223 -0.321 0.000 2.270 254 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 254 L C 2.280 179.038 176.870 -0.188 0.000 1.104 254 L CA 1.360 56.017 54.840 -0.305 0.000 0.804 254 L CB -0.700 41.123 42.059 -0.393 0.000 0.937 254 L HN 0.421 nan 8.230 nan 0.000 0.450 255 T N -4.554 109.896 114.554 -0.175 0.000 3.042 255 T HA 0.068 4.418 4.350 -0.000 0.000 0.245 255 T C 1.431 176.075 174.700 -0.093 0.000 1.029 255 T CA 0.176 62.203 62.100 -0.121 0.000 1.120 255 T CB 0.171 68.965 68.868 -0.124 0.000 0.917 255 T HN 0.192 nan 8.240 nan 0.000 0.467 256 E N 0.487 120.623 120.200 -0.105 0.000 2.562 256 E HA 0.331 4.680 4.350 -0.000 0.000 0.214 256 E C 0.119 176.672 176.600 -0.080 0.000 0.979 256 E CA -0.330 56.021 56.400 -0.081 0.000 1.002 256 E CB 0.414 30.065 29.700 -0.082 0.000 1.048 256 E HN 0.330 nan 8.360 nan 0.000 0.488 257 K N 1.468 121.807 120.400 -0.101 0.000 3.035 257 K HA -0.186 4.133 4.320 -0.000 0.000 0.262 257 K C -1.160 175.376 176.600 -0.107 0.000 1.024 257 K CA 0.751 56.972 56.287 -0.109 0.000 0.748 257 K CB -1.426 31.039 32.500 -0.059 0.000 1.247 257 K HN 0.296 nan 8.250 nan 0.000 0.482 258 S N -1.343 114.290 115.700 -0.112 0.000 2.549 258 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 258 S C -0.618 173.921 174.600 -0.102 0.000 1.109 258 S CA -0.515 57.628 58.200 -0.095 0.000 0.905 258 S CB 2.433 65.587 63.200 -0.076 0.000 1.081 258 S HN 0.421 nan 8.310 nan 0.000 0.477 259 A N 0.887 123.657 122.820 -0.083 0.000 2.355 259 A HA 0.911 5.230 4.320 -0.000 0.000 0.324 259 A C 0.171 177.721 177.584 -0.056 0.000 1.117 259 A CA -0.628 51.368 52.037 -0.069 0.000 0.785 259 A CB 0.359 19.327 19.000 -0.053 0.000 1.254 259 A HN 1.942 nan 8.150 nan 0.000 0.453 260 C N 0.053 119.324 119.300 -0.048 0.000 3.259 260 C HA 0.643 5.103 4.460 -0.000 0.000 0.328 260 C C 1.291 176.242 174.990 -0.065 0.000 1.425 260 C CA -0.757 58.228 59.018 -0.056 0.000 1.465 260 C CB 0.798 28.506 27.740 -0.055 0.000 1.890 260 C HN 0.973 nan 8.230 nan 0.000 0.450 261 K N 0.634 120.946 120.400 -0.147 0.000 2.103 261 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 261 K C 2.221 178.758 176.600 -0.105 0.000 1.048 261 K CA 1.935 58.013 56.287 -0.350 0.000 0.930 261 K CB -0.315 31.830 32.500 -0.591 0.000 0.716 261 K HN 0.677 nan 8.250 nan 0.000 0.444 262 S N 0.493 116.182 115.700 -0.019 0.000 2.442 262 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 262 S C 1.721 176.407 174.600 0.144 0.000 1.007 262 S CA 1.254 59.501 58.200 0.078 0.000 0.965 262 S CB -0.150 63.079 63.200 0.048 0.000 0.773 262 S HN 0.228 nan 8.310 nan 0.000 0.504 263 S N 1.609 117.369 115.700 0.099 0.000 2.387 263 S HA -0.131 4.338 4.470 -0.000 0.000 0.230 263 S C 1.427 176.168 174.600 0.234 0.000 1.035 263 S CA 1.449 59.722 58.200 0.122 0.000 1.014 263 S CB -0.467 62.761 63.200 0.047 0.000 0.836 263 S HN 0.604 nan 8.310 nan 0.000 0.466 264 D N 1.307 121.864 120.400 0.262 0.000 2.183 264 D HA 0.041 4.681 4.640 -0.000 0.000 0.203 264 D C 1.819 178.291 176.300 0.286 0.000 0.969 264 D CA 0.582 54.764 54.000 0.304 0.000 0.842 264 D CB -0.269 40.791 40.800 0.433 0.000 0.957 264 D HN 0.336 nan 8.370 nan 0.000 0.484 265 L N -0.023 121.377 121.223 0.295 0.000 2.141 265 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 265 L C 2.481 179.485 176.870 0.225 0.000 1.094 265 L CA 0.587 55.566 54.840 0.231 0.000 0.763 265 L CB -0.258 41.911 42.059 0.182 0.000 0.908 265 L HN 0.222 nan 8.230 nan 0.000 0.437 266 W N 1.539 122.895 121.300 0.093 0.000 2.355 266 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 266 W C 2.409 178.992 176.519 0.107 0.000 1.206 266 W CA 1.843 59.236 57.345 0.079 0.000 1.284 266 W CB -0.175 29.315 29.460 0.050 0.000 1.145 266 W HN 0.161 nan 8.180 nan 0.000 0.502 267 A N 1.192 124.243 122.820 0.385 0.000 1.908 267 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 267 A C 2.019 179.693 177.584 0.150 0.000 1.181 267 A CA 1.945 54.165 52.037 0.304 0.000 0.627 267 A CB -1.288 17.873 19.000 0.268 0.000 0.818 267 A HN 0.365 nan 8.150 nan 0.000 0.445 268 L N 0.254 121.551 121.223 0.123 0.000 2.013 268 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 268 L C 2.378 179.283 176.870 0.059 0.000 1.073 268 L CA 2.543 57.441 54.840 0.096 0.000 0.753 268 L CB -1.107 41.030 42.059 0.130 0.000 0.890 268 L HN 0.303 nan 8.230 nan 0.000 0.432 269 G N -1.397 107.392 108.800 -0.017 0.000 2.418 269 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 269 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 269 G C 1.583 176.411 174.900 -0.121 0.000 1.158 269 G CA 1.003 46.045 45.100 -0.098 0.000 0.771 269 G HN 0.564 nan 8.290 nan 0.000 0.545 270 C N 0.303 119.502 119.300 -0.168 0.000 2.425 270 C HA 0.034 4.493 4.460 -0.000 0.000 0.277 270 C C 2.823 177.877 174.990 0.107 0.000 1.280 270 C CA 0.487 59.448 59.018 -0.095 0.000 1.744 270 C CB -0.962 26.810 27.740 0.054 0.000 1.989 270 C HN 0.474 nan 8.230 nan 0.000 0.491 271 I N 0.513 121.167 120.570 0.140 0.000 2.286 271 I HA -0.149 4.020 4.170 -0.000 0.000 0.245 271 I C 2.285 178.454 176.117 0.087 0.000 1.104 271 I CA 1.519 62.889 61.300 0.116 0.000 1.397 271 I CB -0.331 37.695 38.000 0.043 0.000 1.072 271 I HN 0.286 nan 8.210 nan 0.000 0.417 272 I N -0.226 120.408 120.570 0.107 0.000 2.226 272 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 272 I C 2.629 178.844 176.117 0.163 0.000 1.100 272 I CA 1.591 62.962 61.300 0.118 0.000 1.374 272 I CB -0.504 37.566 38.000 0.118 0.000 1.057 272 I HN 0.203 nan 8.210 nan 0.000 0.413 273 Y N 1.564 121.926 120.300 0.103 0.000 2.128 273 Y HA -0.361 4.189 4.550 -0.000 0.000 0.284 273 Y C 2.753 178.705 175.900 0.087 0.000 1.154 273 Y CA 2.146 60.370 58.100 0.207 0.000 1.149 273 Y CB -0.413 38.016 38.460 -0.053 0.000 0.976 273 Y HN 0.166 nan 8.280 nan 0.000 0.505 274 Q N -0.114 119.846 119.800 0.267 0.000 2.124 274 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 274 Q C 2.203 178.163 176.000 -0.066 0.000 0.977 274 Q CA 1.948 57.826 55.803 0.126 0.000 0.850 274 Q CB -0.243 28.569 28.738 0.124 0.000 0.901 274 Q HN 0.618 nan 8.270 nan 0.000 0.429 275 L N -0.448 120.686 121.223 -0.149 0.000 2.046 275 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 275 L C 2.315 179.063 176.870 -0.204 0.000 1.077 275 L CA 0.792 55.423 54.840 -0.348 0.000 0.747 275 L CB -0.340 41.514 42.059 -0.343 0.000 0.896 275 L HN 0.155 nan 8.230 nan 0.000 0.432 276 V N -0.328 119.442 119.914 -0.239 0.000 2.346 276 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 276 V C 2.476 178.298 176.094 -0.453 0.000 1.037 276 V CA 1.702 63.722 62.300 -0.466 0.000 1.029 276 V CB -0.489 30.644 31.823 -1.150 0.000 0.663 276 V HN 0.433 nan 8.190 nan 0.000 0.454 277 A N -1.100 121.500 122.820 -0.367 0.000 2.095 277 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 277 A C 2.073 179.595 177.584 -0.102 0.000 1.162 277 A CA 1.278 53.164 52.037 -0.253 0.000 0.753 277 A CB -0.085 18.692 19.000 -0.372 0.000 0.840 277 A HN 1.105 nan 8.150 nan 0.000 0.468 278 G N -1.837 106.921 108.800 -0.070 0.000 2.217 278 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 278 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 278 G C 0.051 174.965 174.900 0.022 0.000 0.990 278 G CA 0.443 45.533 45.100 -0.016 0.000 0.627 278 G HN 0.575 nan 8.290 nan 0.000 0.522 279 L N 1.086 122.348 121.223 0.065 0.000 2.424 279 L HA 0.565 4.905 4.340 -0.000 0.000 0.258 279 L C -2.277 174.692 176.870 0.163 0.000 0.995 279 L CA -2.564 52.330 54.840 0.091 0.000 0.821 279 L CB 2.805 44.908 42.059 0.074 0.000 1.383 279 L HN -0.118 nan 8.230 nan 0.000 0.410 280 P HA 0.142 nan 4.420 nan 0.000 0.272 280 P C -2.390 174.713 177.300 -0.328 0.000 1.223 280 P CA -1.316 61.741 63.100 -0.072 0.000 0.784 280 P CB 0.385 31.974 31.700 -0.185 0.000 0.923 281 P HA -0.025 nan 4.420 nan 0.000 0.219 281 P C -0.045 176.635 177.300 -1.034 0.000 1.150 281 P CA 1.301 63.497 63.100 -1.507 0.000 0.814 281 P CB 0.042 30.356 31.700 -2.310 0.000 0.787 282 F N 1.562 121.287 119.950 -0.376 0.000 2.308 282 F HA 0.401 4.928 4.527 -0.000 0.000 0.370 282 F C 1.000 176.693 175.800 -0.178 0.000 1.100 282 F CA -0.670 57.202 58.000 -0.213 0.000 1.108 282 F CB 0.932 39.842 39.000 -0.150 0.000 1.293 282 F HN -0.291 nan 8.300 nan 0.000 0.478 283 R N 2.224 122.719 120.500 -0.009 0.000 2.744 283 R HA 0.997 5.337 4.340 -0.000 0.000 0.279 283 R C -1.081 175.213 176.300 -0.011 0.000 0.977 283 R CA -1.376 54.708 56.100 -0.027 0.000 0.906 283 R CB 2.436 32.711 30.300 -0.041 0.000 1.197 283 R HN 0.628 nan 8.270 nan 0.000 0.463 284 A N 0.211 123.018 122.820 -0.023 0.000 2.483 284 A HA 0.547 4.867 4.320 -0.000 0.000 0.294 284 A C 0.343 177.913 177.584 -0.023 0.000 1.077 284 A CA -0.281 51.746 52.037 -0.017 0.000 0.633 284 A CB 0.613 19.604 19.000 -0.015 0.000 1.318 284 A HN 0.728 nan 8.150 nan 0.000 0.455 285 G N -0.456 108.336 108.800 -0.013 0.000 2.534 285 G HA2 0.289 4.249 3.960 -0.000 0.000 0.217 285 G HA3 0.289 4.249 3.960 -0.000 0.000 0.217 285 G C 0.319 175.206 174.900 -0.021 0.000 1.128 285 G CA 1.366 46.459 45.100 -0.012 0.000 0.784 285 G HN 1.442 nan 8.290 nan 0.000 0.542 286 N N -2.539 116.141 118.700 -0.032 0.000 3.039 286 N HA 0.221 4.961 4.740 -0.000 0.000 0.257 286 N C 0.295 175.728 175.510 -0.127 0.000 1.497 286 N CA -0.699 52.320 53.050 -0.052 0.000 0.861 286 N CB 0.697 39.175 38.487 -0.015 0.000 1.479 286 N HN -0.093 nan 8.380 nan 0.000 0.547 287 E N -1.045 119.040 120.200 -0.192 0.000 2.077 287 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 287 E C 0.873 177.101 176.600 -0.621 0.000 0.989 287 E CA 1.249 57.357 56.400 -0.487 0.000 0.800 287 E CB -0.307 29.118 29.700 -0.459 0.000 0.746 287 E HN 0.543 nan 8.360 nan 0.000 0.452 288 Y N 1.517 121.629 120.300 -0.312 0.000 2.128 288 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 288 Y C 1.943 177.788 175.900 -0.092 0.000 1.154 288 Y CA 1.581 59.609 58.100 -0.120 0.000 1.149 288 Y CB -0.209 38.237 38.460 -0.024 0.000 0.976 288 Y HN -0.043 nan 8.280 nan 0.000 0.505 289 L N -0.394 120.817 121.223 -0.020 0.000 2.131 289 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 289 L C 2.396 179.191 176.870 -0.125 0.000 1.092 289 L CA 1.326 56.133 54.840 -0.056 0.000 0.759 289 L CB -0.540 41.537 42.059 0.030 0.000 0.903 289 L HN 0.330 nan 8.230 nan 0.000 0.435 290 I N -1.040 119.414 120.570 -0.194 0.000 2.202 290 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 290 I C 2.387 178.449 176.117 -0.092 0.000 1.091 290 I CA 1.209 62.419 61.300 -0.151 0.000 1.368 290 I CB -0.307 37.554 38.000 -0.232 0.000 1.058 290 I HN 0.077 nan 8.210 nan 0.000 0.410 291 F N 1.000 120.842 119.950 -0.179 0.000 2.126 291 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 291 F C 2.699 178.329 175.800 -0.282 0.000 1.096 291 F CA 1.314 59.172 58.000 -0.238 0.000 1.255 291 F CB -1.289 37.578 39.000 -0.221 0.000 0.997 291 F HN 0.159 nan 8.300 nan 0.000 0.479 292 Q N 0.318 120.026 119.800 -0.153 0.000 2.096 292 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 292 Q C 2.164 178.118 176.000 -0.077 0.000 0.982 292 Q CA 1.743 57.442 55.803 -0.173 0.000 0.850 292 Q CB -0.027 28.569 28.738 -0.237 0.000 0.901 292 Q HN 0.360 nan 8.270 nan 0.000 0.422 293 K N -0.130 120.249 120.400 -0.036 0.000 2.097 293 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 293 K C 2.015 178.589 176.600 -0.044 0.000 1.050 293 K CA 1.103 57.426 56.287 0.061 0.000 0.938 293 K CB -0.038 32.579 32.500 0.195 0.000 0.718 293 K HN 0.258 nan 8.250 nan 0.000 0.442 294 I N 1.605 121.998 120.570 -0.296 0.000 2.179 294 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 294 I C 2.356 178.298 176.117 -0.291 0.000 1.088 294 I CA 1.230 62.174 61.300 -0.594 0.000 1.357 294 I CB -0.363 37.316 38.000 -0.535 0.000 1.051 294 I HN 0.177 nan 8.210 nan 0.000 0.409 295 I N -1.307 119.143 120.570 -0.200 0.000 2.676 295 I HA -0.161 4.009 4.170 -0.000 0.000 0.259 295 I C 1.775 177.857 176.117 -0.058 0.000 1.194 295 I CA 1.444 62.654 61.300 -0.150 0.000 1.473 295 I CB -0.401 37.515 38.000 -0.139 0.000 1.096 295 I HN 0.087 nan 8.210 nan 0.000 0.443 296 K N 0.891 121.281 120.400 -0.015 0.000 2.374 296 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 296 K C 0.416 177.089 176.600 0.121 0.000 1.023 296 K CA -0.246 56.067 56.287 0.042 0.000 1.103 296 K CB 0.376 32.900 32.500 0.039 0.000 0.848 296 K HN 0.136 nan 8.250 nan 0.000 0.528 297 L N 2.129 123.468 121.223 0.194 0.000 3.660 297 L HA -0.217 4.123 4.340 -0.000 0.000 0.440 297 L C -0.435 176.695 176.870 0.434 0.000 1.262 297 L CA 0.912 55.997 54.840 0.407 0.000 0.837 297 L CB -1.260 41.003 42.059 0.340 0.000 1.689 297 L HN 0.265 nan 8.230 nan 0.000 0.890 298 E N 1.306 121.765 120.200 0.432 0.000 1.986 298 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 298 E C -0.635 176.134 176.600 0.281 0.000 1.023 298 E CA -0.472 56.084 56.400 0.261 0.000 0.834 298 E CB 0.339 30.136 29.700 0.162 0.000 1.111 298 E HN 0.428 nan 8.360 nan 0.000 0.417 299 Y N 1.122 121.359 120.300 -0.104 0.000 2.624 299 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 299 Y C -1.668 174.037 175.900 -0.326 0.000 1.155 299 Y CA -1.344 56.529 58.100 -0.379 0.000 1.046 299 Y CB 1.295 39.196 38.460 -0.933 0.000 1.316 299 Y HN 0.088 nan 8.280 nan 0.000 0.457 300 D N 1.459 121.585 120.400 -0.457 0.000 2.547 300 D HA 0.373 5.012 4.640 -0.000 0.000 0.231 300 D C -1.498 174.633 176.300 -0.282 0.000 1.099 300 D CA -0.337 53.409 54.000 -0.423 0.000 0.901 300 D CB 2.526 43.227 40.800 -0.165 0.000 1.478 300 D HN 0.431 nan 8.370 nan 0.000 0.471 301 F N 1.526 121.386 119.950 -0.150 0.000 2.394 301 F HA 0.281 4.808 4.527 -0.000 0.000 0.340 301 F C -1.315 174.433 175.800 -0.087 0.000 1.105 301 F CA -1.325 56.577 58.000 -0.163 0.000 1.124 301 F CB 0.672 39.431 39.000 -0.400 0.000 1.145 301 F HN -0.060 nan 8.300 nan 0.000 0.505 302 P HA 0.094 nan 4.420 nan 0.000 0.272 302 P C -0.926 176.430 177.300 0.093 0.000 1.230 302 P CA -0.408 62.746 63.100 0.090 0.000 0.788 302 P CB 0.650 32.383 31.700 0.056 0.000 0.949 303 E N 0.408 120.634 120.200 0.043 0.000 2.413 303 E HA 0.312 4.662 4.350 -0.000 0.000 0.263 303 E C 1.118 177.724 176.600 0.009 0.000 1.015 303 E CA 1.291 57.707 56.400 0.026 0.000 0.916 303 E CB -0.254 29.453 29.700 0.012 0.000 0.947 303 E HN 0.570 nan 8.360 nan 0.000 0.440 304 K N 1.778 122.182 120.400 0.006 0.000 3.553 304 K HA -0.236 4.084 4.320 -0.000 0.000 0.303 304 K C 0.243 176.768 176.600 -0.125 0.000 1.327 304 K CA 1.103 57.371 56.287 -0.031 0.000 0.983 304 K CB -2.664 29.808 32.500 -0.045 0.000 1.275 304 K HN 0.471 nan 8.250 nan 0.000 0.453 305 F N 1.908 121.713 119.950 -0.243 0.000 2.590 305 F HA 0.463 4.990 4.527 -0.000 0.000 0.389 305 F C 0.521 176.155 175.800 -0.277 0.000 1.049 305 F CA -0.630 57.154 58.000 -0.359 0.000 1.199 305 F CB -0.132 38.751 39.000 -0.195 0.000 1.058 305 F HN 0.257 nan 8.300 nan 0.000 0.556 306 F N 8.051 127.942 119.950 -0.098 0.000 2.548 306 F HA -0.003 4.524 4.527 -0.000 0.000 0.403 306 F C -1.257 174.575 175.800 0.055 0.000 1.004 306 F CA -1.567 56.422 58.000 -0.020 0.000 1.177 306 F CB -0.587 38.386 39.000 -0.045 0.000 0.974 306 F HN 0.442 nan 8.300 nan 0.000 0.541 307 P HA -0.184 nan 4.420 nan 0.000 0.215 307 P C 1.239 178.590 177.300 0.084 0.000 1.153 307 P CA 1.933 65.092 63.100 0.098 0.000 0.853 307 P CB 0.161 31.907 31.700 0.077 0.000 0.788 308 K N -0.713 119.778 120.400 0.151 0.000 2.148 308 K HA 0.005 4.324 4.320 -0.000 0.000 0.204 308 K C 2.116 178.736 176.600 0.034 0.000 1.050 308 K CA 1.225 57.626 56.287 0.190 0.000 0.942 308 K CB -0.506 32.180 32.500 0.311 0.000 0.724 308 K HN 0.040 nan 8.250 nan 0.000 0.446 309 A N 1.623 124.317 122.820 -0.210 0.000 1.930 309 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 309 A C 2.090 179.645 177.584 -0.049 0.000 1.175 309 A CA 1.285 52.992 52.037 -0.550 0.000 0.627 309 A CB -0.391 18.236 19.000 -0.621 0.000 0.815 309 A HN 0.233 nan 8.150 nan 0.000 0.443 310 R N -0.047 120.477 120.500 0.040 0.000 2.073 310 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 310 R C 1.865 177.961 176.300 -0.340 0.000 1.134 310 R CA 2.076 57.919 56.100 -0.429 0.000 0.952 310 R CB -0.515 29.335 30.300 -0.751 0.000 0.850 310 R HN 0.527 nan 8.270 nan 0.000 0.433 311 D N -0.182 120.128 120.400 -0.150 0.000 2.123 311 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 311 D C 1.874 178.171 176.300 -0.005 0.000 0.992 311 D CA 1.143 55.131 54.000 -0.020 0.000 0.833 311 D CB -0.012 40.862 40.800 0.124 0.000 0.954 311 D HN 0.221 nan 8.370 nan 0.000 0.455 312 L N -0.052 121.062 121.223 -0.182 0.000 2.046 312 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 312 L C 2.184 178.969 176.870 -0.143 0.000 1.077 312 L CA 1.344 55.928 54.840 -0.427 0.000 0.747 312 L CB -0.626 41.029 42.059 -0.673 0.000 0.896 312 L HN 0.055 nan 8.230 nan 0.000 0.432 313 V N -0.292 119.599 119.914 -0.038 0.000 2.427 313 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 313 V C 2.473 178.646 176.094 0.131 0.000 1.051 313 V CA 1.811 64.163 62.300 0.087 0.000 1.048 313 V CB -0.614 31.381 31.823 0.287 0.000 0.666 313 V HN 0.495 nan 8.190 nan 0.000 0.456 314 E N -0.149 120.152 120.200 0.169 0.000 2.209 314 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 314 E C 2.031 178.696 176.600 0.107 0.000 0.993 314 E CA 1.006 57.511 56.400 0.175 0.000 0.819 314 E CB -0.087 29.669 29.700 0.093 0.000 0.745 314 E HN 0.557 nan 8.360 nan 0.000 0.477 315 K N -0.165 120.274 120.400 0.066 0.000 2.426 315 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 315 K C 1.593 178.228 176.600 0.059 0.000 1.028 315 K CA 0.184 56.511 56.287 0.068 0.000 1.047 315 K CB 0.442 32.987 32.500 0.074 0.000 0.821 315 K HN 0.094 nan 8.250 nan 0.000 0.513 316 L N -0.056 121.186 121.223 0.032 0.000 2.445 316 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 316 L C 0.666 177.525 176.870 -0.018 0.000 1.053 316 L CA 0.084 54.937 54.840 0.021 0.000 0.841 316 L CB 0.255 42.309 42.059 -0.009 0.000 1.074 316 L HN 0.024 nan 8.230 nan 0.000 0.479 317 L N 2.214 123.352 121.223 -0.142 0.000 2.384 317 L HA 0.208 4.547 4.340 -0.000 0.000 0.258 317 L C -0.946 175.982 176.870 0.097 0.000 1.266 317 L CA -0.245 54.373 54.840 -0.370 0.000 1.162 317 L CB -0.017 41.655 42.059 -0.644 0.000 1.375 317 L HN -0.061 nan 8.230 nan 0.000 0.420 318 V N 2.486 122.587 119.914 0.311 0.000 2.487 318 V HA 0.206 4.326 4.120 -0.000 0.000 0.298 318 V C 1.098 177.415 176.094 0.373 0.000 1.028 318 V CA -0.554 61.924 62.300 0.296 0.000 0.860 318 V CB 2.356 34.290 31.823 0.185 0.000 0.991 318 V HN 0.548 nan 8.190 nan 0.000 0.427 319 L N 1.284 122.671 121.223 0.273 0.000 2.046 319 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 319 L C 1.247 178.147 176.870 0.049 0.000 1.077 319 L CA 1.267 56.186 54.840 0.132 0.000 0.747 319 L CB -0.055 42.050 42.059 0.076 0.000 0.896 319 L HN 0.711 nan 8.230 nan 0.000 0.432 320 D N 0.466 120.906 120.400 0.066 0.000 2.346 320 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 320 D C 0.925 177.256 176.300 0.052 0.000 1.252 320 D CA 0.404 54.426 54.000 0.037 0.000 0.895 320 D CB 1.685 42.507 40.800 0.038 0.000 1.097 320 D HN 0.142 nan 8.370 nan 0.000 0.489 321 A N 3.114 125.947 122.820 0.022 0.000 2.070 321 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 321 A C 1.937 179.541 177.584 0.034 0.000 1.159 321 A CA 1.837 53.893 52.037 0.032 0.000 0.656 321 A CB -0.561 18.433 19.000 -0.009 0.000 0.800 321 A HN 0.658 nan 8.150 nan 0.000 0.453 322 T N -3.363 111.205 114.554 0.022 0.000 3.148 322 T HA 0.142 4.491 4.350 -0.000 0.000 0.253 322 T C 1.040 175.758 174.700 0.029 0.000 1.134 322 T CA 0.964 63.075 62.100 0.018 0.000 1.051 322 T CB -0.142 68.731 68.868 0.009 0.000 0.959 322 T HN 0.479 nan 8.240 nan 0.000 0.525 323 K N 0.495 120.923 120.400 0.046 0.000 2.478 323 K HA 0.275 4.595 4.320 -0.000 0.000 0.205 323 K C 0.026 176.666 176.600 0.067 0.000 1.033 323 K CA -0.361 55.958 56.287 0.053 0.000 1.091 323 K CB 0.748 33.282 32.500 0.057 0.000 0.844 323 K HN 0.254 nan 8.250 nan 0.000 0.507 324 R N 1.303 121.845 120.500 0.070 0.000 2.297 324 R HA 0.191 4.531 4.340 -0.000 0.000 0.308 324 R C -0.397 175.928 176.300 0.041 0.000 1.029 324 R CA -0.848 55.299 56.100 0.078 0.000 0.929 324 R CB 0.762 31.130 30.300 0.113 0.000 1.046 324 R HN -0.053 nan 8.270 nan 0.000 0.461 325 L N 2.539 123.787 121.223 0.043 0.000 2.513 325 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 325 L C 1.142 177.984 176.870 -0.046 0.000 1.187 325 L CA 1.833 56.687 54.840 0.023 0.000 0.895 325 L CB 0.513 42.612 42.059 0.067 0.000 1.147 325 L HN 0.965 nan 8.230 nan 0.000 0.483 326 G N 2.190 110.910 108.800 -0.134 0.000 2.238 326 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 326 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 326 G C 0.445 175.162 174.900 -0.305 0.000 0.996 326 G CA -0.038 44.833 45.100 -0.383 0.000 0.632 326 G HN 1.130 nan 8.290 nan 0.000 0.503 327 C N 0.534 119.767 119.300 -0.112 0.000 2.500 327 C HA 0.783 5.243 4.460 -0.000 0.000 0.367 327 C C 1.838 176.809 174.990 -0.032 0.000 1.283 327 C CA 0.531 59.521 59.018 -0.048 0.000 2.456 327 C CB 0.955 28.691 27.740 -0.006 0.000 2.457 327 C HN 0.522 nan 8.230 nan 0.000 0.632 328 E N 0.408 120.603 120.200 -0.009 0.000 2.110 328 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 328 E C 1.782 178.383 176.600 0.001 0.000 0.988 328 E CA 1.986 58.389 56.400 0.004 0.000 0.804 328 E CB -0.136 29.567 29.700 0.004 0.000 0.745 328 E HN 0.807 nan 8.360 nan 0.000 0.458 329 E N -0.171 120.028 120.200 -0.001 0.000 2.347 329 E HA -0.039 4.310 4.350 -0.000 0.000 0.196 329 E C 1.065 177.668 176.600 0.006 0.000 1.008 329 E CA 0.657 57.059 56.400 0.003 0.000 0.852 329 E CB 0.190 29.893 29.700 0.004 0.000 0.783 329 E HN 0.165 nan 8.360 nan 0.000 0.505 330 M N 0.357 119.958 119.600 0.003 0.000 2.419 330 M HA 0.101 4.580 4.480 -0.000 0.000 0.252 330 M C -0.359 175.941 176.300 0.001 0.000 1.143 330 M CA 0.377 55.680 55.300 0.006 0.000 0.985 330 M CB 0.327 32.930 32.600 0.006 0.000 1.489 330 M HN -0.090 nan 8.290 nan 0.000 0.484 331 E N -0.374 119.826 120.200 0.001 0.000 2.957 331 E HA -0.135 4.215 4.350 -0.000 0.000 0.287 331 E C 0.722 177.324 176.600 0.004 0.000 0.976 331 E CA 0.882 57.286 56.400 0.007 0.000 0.907 331 E CB -2.430 27.278 29.700 0.013 0.000 1.456 331 E HN 0.710 nan 8.360 nan 0.000 0.421 332 G N -0.330 108.458 108.800 -0.020 0.000 2.593 332 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.237 332 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.237 332 G C 0.390 175.226 174.900 -0.107 0.000 1.312 332 G CA 0.136 45.222 45.100 -0.023 0.000 0.896 332 G HN 0.118 nan 8.290 nan 0.000 0.574 333 Y N 1.808 122.103 120.300 -0.008 0.000 2.457 333 Y HA 0.165 4.715 4.550 -0.000 0.000 0.292 333 Y C 2.985 178.817 175.900 -0.114 0.000 1.125 333 Y CA 1.938 60.002 58.100 -0.061 0.000 1.254 333 Y CB -0.434 37.970 38.460 -0.094 0.000 1.012 333 Y HN 0.765 nan 8.280 nan 0.000 0.555 334 G N 1.420 110.237 108.800 0.029 0.000 2.628 334 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 334 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 334 G C -0.513 174.385 174.900 -0.004 0.000 1.240 334 G CA 1.238 46.329 45.100 -0.015 0.000 0.792 334 G HN 0.266 nan 8.290 nan 0.000 0.593 335 P HA -0.069 nan 4.420 nan 0.000 0.216 335 P C 2.013 179.375 177.300 0.102 0.000 1.150 335 P CA 0.620 63.752 63.100 0.054 0.000 0.837 335 P CB -0.110 31.615 31.700 0.042 0.000 0.786 336 L N 0.203 121.461 121.223 0.057 0.000 2.017 336 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 336 L C 1.866 178.892 176.870 0.260 0.000 1.073 336 L CA 2.051 56.979 54.840 0.146 0.000 0.745 336 L CB -1.140 40.927 42.059 0.014 0.000 0.894 336 L HN -0.192 nan 8.230 nan 0.000 0.432 337 K N -0.560 119.821 120.400 -0.031 0.000 2.362 337 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 337 K C 1.706 178.438 176.600 0.220 0.000 1.046 337 K CA 0.863 56.990 56.287 -0.266 0.000 0.952 337 K CB -0.239 31.554 32.500 -1.178 0.000 0.753 337 K HN 0.439 nan 8.250 nan 0.000 0.466 338 A N 0.823 123.765 122.820 0.203 0.000 2.251 338 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 338 A C 0.237 178.002 177.584 0.300 0.000 1.187 338 A CA -0.080 52.099 52.037 0.238 0.000 0.823 338 A CB -0.470 18.603 19.000 0.122 0.000 0.846 338 A HN 0.258 nan 8.150 nan 0.000 0.486 339 H N 0.667 119.951 119.070 0.356 0.000 2.848 339 H HA 0.079 4.635 4.556 -0.000 0.000 0.341 339 H C -1.758 173.708 175.328 0.229 0.000 1.060 339 H CA -1.089 55.119 56.048 0.266 0.000 1.444 339 H CB 1.105 31.023 29.762 0.261 0.000 1.446 339 H HN 0.015 nan 8.280 nan 0.000 0.583 340 P HA -0.196 nan 4.420 nan 0.000 0.218 340 P C 1.364 178.759 177.300 0.158 0.000 1.146 340 P CA 0.967 64.056 63.100 -0.019 0.000 0.813 340 P CB -0.172 31.447 31.700 -0.135 0.000 0.778 341 F N -0.694 119.349 119.950 0.156 0.000 2.202 341 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 341 F C 1.294 177.020 175.800 -0.123 0.000 1.082 341 F CA 1.312 59.277 58.000 -0.058 0.000 1.313 341 F CB -0.583 38.253 39.000 -0.274 0.000 1.024 341 F HN -0.167 nan 8.300 nan 0.000 0.495 342 F N 0.403 120.458 119.950 0.175 0.000 2.660 342 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 342 F C 2.081 177.897 175.800 0.026 0.000 1.103 342 F CA 0.339 58.358 58.000 0.033 0.000 1.340 342 F CB -1.621 37.614 39.000 0.392 0.000 1.048 342 F HN 0.051 nan 8.300 nan 0.000 0.551 343 E N 0.389 120.677 120.200 0.147 0.000 2.097 343 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 343 E C 2.105 178.738 176.600 0.055 0.000 1.000 343 E CA 1.802 58.270 56.400 0.113 0.000 0.804 343 E CB -1.027 28.708 29.700 0.058 0.000 0.740 343 E HN 0.398 nan 8.360 nan 0.000 0.454 344 S N -0.630 115.060 115.700 -0.018 0.000 2.593 344 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 344 S C 0.761 175.304 174.600 -0.095 0.000 0.966 344 S CA 0.171 58.341 58.200 -0.050 0.000 0.914 344 S CB -0.129 63.025 63.200 -0.076 0.000 0.776 344 S HN 0.275 nan 8.310 nan 0.000 0.523 345 V N 2.932 122.757 119.914 -0.149 0.000 2.555 345 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 345 V C 0.351 176.242 176.094 -0.339 0.000 1.044 345 V CA -0.060 62.012 62.300 -0.380 0.000 1.026 345 V CB 0.933 32.252 31.823 -0.841 0.000 0.981 345 V HN 0.380 nan 8.190 nan 0.000 0.480 346 T N 5.471 119.864 114.554 -0.268 0.000 2.738 346 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 346 T C 0.396 175.005 174.700 -0.152 0.000 0.962 346 T CA -0.039 61.986 62.100 -0.126 0.000 0.972 346 T CB 0.355 69.198 68.868 -0.041 0.000 0.928 346 T HN 0.735 nan 8.240 nan 0.000 0.474 347 W N 1.336 122.636 121.300 -0.001 0.000 2.770 347 W HA 0.134 4.794 4.660 -0.000 0.000 0.256 347 W C 2.409 178.937 176.519 0.014 0.000 1.291 347 W CA 0.562 57.901 57.345 -0.010 0.000 1.396 347 W CB -0.015 29.435 29.460 -0.017 0.000 1.114 347 W HN 0.833 nan 8.180 nan 0.000 0.637 348 E N 1.361 121.691 120.200 0.217 0.000 2.152 348 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 348 E C 0.930 177.582 176.600 0.087 0.000 0.983 348 E CA 1.547 58.032 56.400 0.141 0.000 0.818 348 E CB -0.844 28.912 29.700 0.093 0.000 0.758 348 E HN 0.381 nan 8.360 nan 0.000 0.467 349 N N -0.624 118.111 118.700 0.057 0.000 2.628 349 N HA 0.188 4.928 4.740 -0.000 0.000 0.299 349 N C 0.608 176.113 175.510 -0.008 0.000 1.834 349 N CA -0.197 52.846 53.050 -0.011 0.000 0.871 349 N CB -0.599 37.855 38.487 -0.055 0.000 1.377 349 N HN 0.284 nan 8.380 nan 0.000 0.493 350 L N 0.305 121.582 121.223 0.090 0.000 2.079 350 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 350 L C 2.387 179.421 176.870 0.273 0.000 1.081 350 L CA 1.968 56.915 54.840 0.180 0.000 0.752 350 L CB -0.547 41.625 42.059 0.188 0.000 0.896 350 L HN 0.527 nan 8.230 nan 0.000 0.433 351 H N -1.401 117.681 119.070 0.020 0.000 2.545 351 H HA -0.097 4.458 4.556 -0.000 0.000 0.282 351 H C 1.882 176.984 175.328 -0.377 0.000 1.020 351 H CA 0.875 56.725 56.048 -0.329 0.000 1.243 351 H CB -0.081 29.341 29.762 -0.567 0.000 1.377 351 H HN 0.363 nan 8.280 nan 0.000 0.581 352 Q N 0.133 119.590 119.800 -0.571 0.000 2.356 352 Q HA 0.144 4.483 4.340 -0.000 0.000 0.205 352 Q C 0.022 175.972 176.000 -0.083 0.000 0.901 352 Q CA -0.120 55.450 55.803 -0.387 0.000 0.938 352 Q CB 0.696 29.187 28.738 -0.412 0.000 1.081 352 Q HN 0.618 nan 8.270 nan 0.000 0.517 353 Q N 0.199 120.042 119.800 0.072 0.000 2.260 353 Q HA 0.222 4.561 4.340 -0.000 0.000 0.242 353 Q C -0.568 175.498 176.000 0.111 0.000 0.932 353 Q CA -0.044 55.821 55.803 0.103 0.000 0.891 353 Q CB 1.203 30.045 28.738 0.173 0.000 1.222 353 Q HN -0.042 nan 8.270 nan 0.000 0.453 354 T N 4.074 118.586 114.554 -0.069 0.000 2.752 354 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 354 T C -2.220 172.183 174.700 -0.495 0.000 0.923 354 T CA -1.146 60.843 62.100 -0.184 0.000 1.112 354 T CB 0.206 68.980 68.868 -0.157 0.000 0.884 354 T HN 0.318 nan 8.240 nan 0.000 0.525 355 P HA 0.173 nan 4.420 nan 0.000 0.269 355 P C -2.208 174.659 177.300 -0.722 0.000 1.209 355 P CA -1.160 61.231 63.100 -1.181 0.000 0.776 355 P CB -0.233 30.982 31.700 -0.808 0.000 0.876 356 P HA 0.159 nan 4.420 nan 0.000 0.271 356 P C -0.371 176.773 177.300 -0.260 0.000 1.218 356 P CA -0.115 62.758 63.100 -0.379 0.000 0.780 356 P CB 0.232 31.749 31.700 -0.306 0.000 0.901 357 K N 3.047 123.328 120.400 -0.197 0.000 2.350 357 K HA 0.212 4.532 4.320 -0.000 0.000 0.279 357 K C 0.244 176.744 176.600 -0.168 0.000 1.027 357 K CA -0.387 55.805 56.287 -0.159 0.000 0.969 357 K CB -0.434 31.994 32.500 -0.120 0.000 0.954 357 K HN 0.528 nan 8.250 nan 0.000 0.474 358 L N 3.006 124.116 121.223 -0.187 0.000 2.342 358 L HA 0.586 4.926 4.340 -0.000 0.000 0.285 358 L C 0.941 177.723 176.870 -0.147 0.000 1.095 358 L CA 0.469 55.153 54.840 -0.260 0.000 0.843 358 L CB 0.062 41.922 42.059 -0.331 0.000 1.201 358 L HN 1.161 nan 8.230 nan 0.000 0.445 359 T N 0.000 114.475 114.554 -0.131 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 nan 62.100 nan 0.000 1.349 359 T CB 0.000 nan 68.868 nan 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658