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 1uu9_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 TDFGTAKVLX XXXXXXXXNX FVGTAQYVSP ELLTEKSACK SSDLWALGCI DATA SEQUENCE IYQLVAGLPP FRAGNEYLIF QKIIKLEYDF PEKFFPKARD LVEKLLVLDA DATA SEQUENCE TKRLGCEEME GYGPLKAHPF FESVTWENLH QQTPPK 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 0.022 0.000 1.155 72 P CA 0.000 63.109 63.100 0.015 0.000 0.800 72 P CB 0.000 31.707 31.700 0.012 0.000 0.726 73 Q N -0.421 119.394 119.800 0.025 0.000 2.553 73 Q HA 0.781 5.121 4.340 -0.000 0.000 0.293 73 Q C -2.809 173.209 176.000 0.030 0.000 1.038 73 Q CA -1.354 54.470 55.803 0.036 0.000 0.777 73 Q CB -0.545 28.220 28.738 0.046 0.000 1.487 73 Q HN 0.528 nan 8.270 nan 0.000 0.426 74 P HA 0.371 nan 4.420 nan 0.000 0.268 74 P C -0.442 176.860 177.300 0.003 0.000 1.208 74 P CA -0.509 62.601 63.100 0.017 0.000 0.777 74 P CB 0.500 32.217 31.700 0.028 0.000 0.875 75 R N 1.926 122.410 120.500 -0.026 0.000 2.638 75 R HA 0.011 4.351 4.340 -0.000 0.000 0.268 75 R C -0.049 176.221 176.300 -0.050 0.000 1.006 75 R CA 0.207 56.283 56.100 -0.040 0.000 1.088 75 R CB -0.067 30.193 30.300 -0.067 0.000 0.950 75 R HN 0.182 nan 8.270 nan 0.000 0.419 76 K N 3.094 123.475 120.400 -0.031 0.000 2.451 76 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 76 K C -0.391 176.123 176.600 -0.143 0.000 1.020 76 K CA 0.625 56.901 56.287 -0.018 0.000 1.008 76 K CB 0.359 32.873 32.500 0.024 0.000 0.917 76 K HN 0.538 nan 8.250 nan 0.000 0.478 77 K N 3.379 123.647 120.400 -0.221 0.000 2.102 77 K HA 0.357 4.676 4.320 -0.000 0.000 0.244 77 K C 0.001 176.024 176.600 -0.962 0.000 1.021 77 K CA -0.529 55.443 56.287 -0.524 0.000 0.913 77 K CB 0.757 32.920 32.500 -0.561 0.000 1.062 77 K HN 0.687 nan 8.250 nan 0.000 0.485 78 R N -0.650 119.249 120.500 -1.001 0.000 2.781 78 R HA 0.280 4.620 4.340 -0.000 0.000 0.269 78 R C -2.684 173.269 176.300 -0.578 0.000 1.025 78 R CA -1.973 53.548 56.100 -0.965 0.000 0.914 78 R CB 0.388 30.448 30.300 -0.400 0.000 1.236 78 R HN 0.173 nan 8.270 nan 0.000 0.465 79 P HA -0.189 nan 4.420 nan 0.000 0.216 79 P C 0.341 177.804 177.300 0.272 0.000 1.153 79 P CA 1.483 64.706 63.100 0.205 0.000 0.858 79 P CB 0.144 31.926 31.700 0.136 0.000 0.789 80 E N -0.726 119.512 120.200 0.062 0.000 2.331 80 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 80 E C 1.355 177.908 176.600 -0.077 0.000 1.008 80 E CA 0.973 57.384 56.400 0.019 0.000 0.843 80 E CB -0.963 28.716 29.700 -0.035 0.000 0.761 80 E HN 0.350 nan 8.360 nan 0.000 0.507 81 D N -0.804 119.471 120.400 -0.207 0.000 2.363 81 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 81 D C -0.234 175.627 176.300 -0.732 0.000 0.994 81 D CA 0.576 54.265 54.000 -0.518 0.000 0.890 81 D CB 0.138 40.453 40.800 -0.807 0.000 0.906 81 D HN 0.131 nan 8.370 nan 0.000 0.530 82 F N -0.011 119.838 119.950 -0.168 0.000 2.579 82 F HA 0.333 4.860 4.527 -0.000 0.000 0.324 82 F C 0.591 176.272 175.800 -0.199 0.000 1.058 82 F CA -1.214 56.631 58.000 -0.260 0.000 0.944 82 F CB 1.818 40.470 39.000 -0.580 0.000 1.245 82 F HN -0.526 nan 8.300 nan 0.000 0.477 83 K N 2.598 123.006 120.400 0.013 0.000 2.347 83 K HA 0.419 4.739 4.320 -0.000 0.000 0.262 83 K C -1.459 175.149 176.600 0.013 0.000 1.052 83 K CA -0.349 55.973 56.287 0.057 0.000 0.946 83 K CB 0.317 32.844 32.500 0.046 0.000 1.220 83 K HN 0.449 nan 8.250 nan 0.000 0.450 84 F N 1.799 121.838 119.950 0.149 0.000 2.471 84 F HA 0.272 4.799 4.527 -0.000 0.000 0.353 84 F C 1.402 177.246 175.800 0.073 0.000 1.113 84 F CA 0.585 58.653 58.000 0.115 0.000 1.262 84 F CB 1.268 40.335 39.000 0.112 0.000 1.146 84 F HN 0.668 nan 8.300 nan 0.000 0.578 85 G N 1.786 110.708 108.800 0.204 0.000 3.247 85 G HA2 0.352 4.312 3.960 -0.000 0.000 0.163 85 G HA3 0.352 4.312 3.960 -0.000 0.000 0.163 85 G C -0.869 174.095 174.900 0.106 0.000 1.206 85 G CA -0.902 44.268 45.100 0.117 0.000 0.918 85 G HN 0.587 nan 8.290 nan 0.000 0.625 86 K N -0.271 120.164 120.400 0.059 0.000 2.258 86 K HA 0.379 4.698 4.320 -0.000 0.000 0.264 86 K C -0.464 176.170 176.600 0.055 0.000 1.007 86 K CA -0.296 56.023 56.287 0.053 0.000 0.941 86 K CB 1.239 33.763 32.500 0.040 0.000 0.966 86 K HN 0.227 nan 8.250 nan 0.000 0.480 87 I N 3.478 124.080 120.570 0.052 0.000 2.416 87 I HA -0.057 4.113 4.170 -0.000 0.000 0.288 87 I C 1.192 177.339 176.117 0.049 0.000 1.051 87 I CA -0.273 61.056 61.300 0.049 0.000 1.375 87 I CB 0.686 38.706 38.000 0.034 0.000 1.407 87 I HN 0.643 nan 8.210 nan 0.000 0.516 88 L N 5.580 126.837 121.223 0.057 0.000 2.127 88 L HA 0.254 4.594 4.340 -0.000 0.000 0.203 88 L C 1.051 177.962 176.870 0.068 0.000 1.080 88 L CA 0.372 55.256 54.840 0.074 0.000 0.768 88 L CB -0.242 41.877 42.059 0.100 0.000 0.924 88 L HN 0.770 nan 8.230 nan 0.000 0.444 89 G N -0.648 108.186 108.800 0.058 0.000 2.646 89 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 89 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 89 G C -1.728 173.193 174.900 0.034 0.000 1.445 89 G CA -0.516 44.613 45.100 0.049 0.000 0.814 89 G HN -0.021 nan 8.290 nan 0.000 0.495 90 E N -0.514 119.700 120.200 0.025 0.000 2.234 90 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 90 E C 0.114 176.719 176.600 0.009 0.000 0.877 90 E CA -0.832 55.573 56.400 0.009 0.000 0.758 90 E CB 2.528 32.226 29.700 -0.004 0.000 1.170 90 E HN 0.685 nan 8.360 nan 0.000 0.415 91 G N 0.368 109.171 108.800 0.005 0.000 3.016 91 G HA2 0.247 4.207 3.960 -0.000 0.000 0.270 91 G HA3 0.247 4.207 3.960 -0.000 0.000 0.270 91 G C 0.464 175.334 174.900 -0.050 0.000 1.352 91 G CA -0.525 44.578 45.100 0.006 0.000 1.060 91 G HN 0.415 nan 8.290 nan 0.000 0.538 92 S N -0.888 114.751 115.700 -0.101 0.000 2.406 92 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 92 S C 1.144 175.400 174.600 -0.573 0.000 1.020 92 S CA 1.183 59.165 58.200 -0.363 0.000 0.965 92 S CB -0.210 62.663 63.200 -0.545 0.000 0.798 92 S HN 0.413 nan 8.310 nan 0.000 0.488 93 F N 1.400 121.339 119.950 -0.020 0.000 2.688 93 F HA 0.388 4.915 4.527 -0.000 0.000 0.310 93 F C 0.830 176.595 175.800 -0.057 0.000 1.098 93 F CA -0.375 57.585 58.000 -0.066 0.000 1.228 93 F CB 0.466 39.349 39.000 -0.196 0.000 1.042 93 F HN 0.097 nan 8.300 nan 0.000 0.557 94 S N -1.619 114.119 115.700 0.064 0.000 2.611 94 S HA 0.750 5.220 4.470 -0.000 0.000 0.268 94 S C -0.796 173.793 174.600 -0.020 0.000 1.156 94 S CA -0.663 57.534 58.200 -0.005 0.000 0.817 94 S CB 2.294 65.487 63.200 -0.012 0.000 1.122 94 S HN -0.153 nan 8.310 nan 0.000 0.466 95 T N 1.121 115.646 114.554 -0.048 0.000 2.916 95 T HA 0.605 4.955 4.350 -0.000 0.000 0.298 95 T C -1.192 173.500 174.700 -0.014 0.000 1.031 95 T CA -0.544 61.539 62.100 -0.027 0.000 0.993 95 T CB 1.597 70.439 68.868 -0.043 0.000 1.045 95 T HN 0.717 nan 8.240 nan 0.000 0.454 96 V N 3.560 123.490 119.914 0.025 0.000 2.370 96 V HA 0.594 4.714 4.120 -0.000 0.000 0.279 96 V C -0.269 175.865 176.094 0.066 0.000 1.029 96 V CA -0.566 61.767 62.300 0.054 0.000 0.870 96 V CB 1.418 33.290 31.823 0.081 0.000 0.984 96 V HN 0.714 nan 8.190 nan 0.000 0.451 97 V N 5.674 125.645 119.914 0.095 0.000 2.604 97 V HA 0.450 4.570 4.120 -0.000 0.000 0.305 97 V C -0.329 175.829 176.094 0.107 0.000 1.043 97 V CA -0.839 61.536 62.300 0.126 0.000 0.888 97 V CB 2.008 33.962 31.823 0.218 0.000 0.995 97 V HN 0.674 nan 8.190 nan 0.000 0.429 98 L N 4.118 125.355 121.223 0.023 0.000 2.367 98 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 98 L C 0.249 177.104 176.870 -0.025 0.000 1.129 98 L CA 0.517 55.290 54.840 -0.111 0.000 0.839 98 L CB 0.663 42.568 42.059 -0.255 0.000 1.133 98 L HN 0.903 nan 8.230 nan 0.000 0.453 99 A N 5.937 128.720 122.820 -0.061 0.000 2.449 99 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 99 A C -0.844 176.774 177.584 0.055 0.000 1.048 99 A CA -0.793 51.177 52.037 -0.111 0.000 0.708 99 A CB 1.137 19.855 19.000 -0.471 0.000 1.274 99 A HN 0.708 nan 8.150 nan 0.000 0.410 100 R N 1.505 122.052 120.500 0.079 0.000 2.387 100 R HA 0.355 4.695 4.340 -0.000 0.000 0.314 100 R C -0.498 175.910 176.300 0.180 0.000 0.958 100 R CA -0.341 55.836 56.100 0.128 0.000 0.846 100 R CB 1.045 31.369 30.300 0.041 0.000 1.147 100 R HN 0.880 nan 8.270 nan 0.000 0.447 101 E N 4.702 125.031 120.200 0.215 0.000 2.299 101 E HA -0.007 4.343 4.350 -0.000 0.000 0.272 101 E C 0.695 177.195 176.600 -0.167 0.000 1.043 101 E CA -0.153 56.162 56.400 -0.142 0.000 0.895 101 E CB 0.776 30.439 29.700 -0.062 0.000 1.011 101 E HN 0.666 nan 8.360 nan 0.000 0.432 102 L N 4.108 125.176 121.223 -0.258 0.000 2.012 102 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 102 L C 2.334 179.120 176.870 -0.140 0.000 1.073 102 L CA 1.436 56.178 54.840 -0.163 0.000 0.748 102 L CB -0.542 41.417 42.059 -0.166 0.000 0.891 102 L HN 0.667 nan 8.230 nan 0.000 0.431 103 A N -0.422 122.289 122.820 -0.182 0.000 2.121 103 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 103 A C 2.162 179.693 177.584 -0.088 0.000 1.154 103 A CA 2.045 54.002 52.037 -0.132 0.000 0.679 103 A CB -0.585 18.321 19.000 -0.157 0.000 0.795 103 A HN 0.573 nan 8.150 nan 0.000 0.458 104 T N -7.054 107.454 114.554 -0.077 0.000 2.986 104 T HA 0.261 4.610 4.350 -0.000 0.000 0.264 104 T C 0.741 175.426 174.700 -0.024 0.000 0.964 104 T CA 1.019 63.098 62.100 -0.035 0.000 0.895 104 T CB 0.055 68.921 68.868 -0.004 0.000 1.163 104 T HN 0.670 nan 8.240 nan 0.000 0.517 105 S N 0.559 116.242 115.700 -0.028 0.000 3.127 105 S HA -0.171 4.299 4.470 -0.000 0.000 0.281 105 S C 0.345 174.936 174.600 -0.016 0.000 1.293 105 S CA 0.631 58.821 58.200 -0.017 0.000 1.156 105 S CB -1.533 61.657 63.200 -0.016 0.000 1.389 105 S HN 0.765 nan 8.310 nan 0.000 0.672 106 R N 1.580 122.071 120.500 -0.017 0.000 2.490 106 R HA 0.365 4.705 4.340 -0.000 0.000 0.280 106 R C 0.204 176.436 176.300 -0.112 0.000 1.077 106 R CA 0.069 56.104 56.100 -0.108 0.000 1.065 106 R CB 0.528 30.719 30.300 -0.182 0.000 1.003 106 R HN 0.414 nan 8.270 nan 0.000 0.470 107 E N 2.358 122.443 120.200 -0.191 0.000 2.197 107 E HA 0.198 4.548 4.350 -0.000 0.000 0.281 107 E C -1.098 175.355 176.600 -0.246 0.000 0.995 107 E CA -0.265 56.071 56.400 -0.107 0.000 0.808 107 E CB 1.134 30.828 29.700 -0.010 0.000 1.093 107 E HN 0.372 nan 8.360 nan 0.000 0.394 108 Y N 0.014 120.354 120.300 0.067 0.000 2.570 108 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 108 Y C -0.109 175.795 175.900 0.008 0.000 1.014 108 Y CA -1.094 57.054 58.100 0.081 0.000 1.063 108 Y CB 1.897 40.438 38.460 0.136 0.000 1.272 108 Y HN 0.529 nan 8.280 nan 0.000 0.477 109 A N 3.450 126.424 122.820 0.256 0.000 2.260 109 A HA 0.636 4.955 4.320 -0.000 0.000 0.312 109 A C -0.786 176.887 177.584 0.148 0.000 1.321 109 A CA -0.420 51.714 52.037 0.161 0.000 0.928 109 A CB -0.549 18.601 19.000 0.251 0.000 1.158 109 A HN 0.678 nan 8.150 nan 0.000 0.542 110 I N 2.619 123.258 120.570 0.115 0.000 2.321 110 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 110 I C 0.372 176.541 176.117 0.087 0.000 0.998 110 I CA -0.431 60.928 61.300 0.099 0.000 1.227 110 I CB 1.607 39.693 38.000 0.143 0.000 1.368 110 I HN 0.657 nan 8.210 nan 0.000 0.466 111 K N 7.786 128.212 120.400 0.043 0.000 2.276 111 K HA 0.539 4.859 4.320 -0.000 0.000 0.285 111 K C -0.994 175.477 176.600 -0.214 0.000 1.062 111 K CA -0.337 55.933 56.287 -0.029 0.000 0.918 111 K CB 0.784 33.310 32.500 0.044 0.000 1.055 111 K HN 0.549 nan 8.250 nan 0.000 0.477 112 I N 6.164 126.587 120.570 -0.245 0.000 2.378 112 I HA 0.275 4.444 4.170 -0.000 0.000 0.291 112 I C -1.051 174.842 176.117 -0.374 0.000 0.992 112 I CA -1.107 59.928 61.300 -0.443 0.000 1.154 112 I CB 1.311 39.065 38.000 -0.409 0.000 1.315 112 I HN 0.438 nan 8.210 nan 0.000 0.448 113 L N 5.946 126.897 121.223 -0.452 0.000 2.365 113 L HA 0.430 4.769 4.340 -0.000 0.000 0.273 113 L C 0.047 176.783 176.870 -0.224 0.000 1.000 113 L CA -0.416 54.258 54.840 -0.277 0.000 0.819 113 L CB 1.688 43.575 42.059 -0.287 0.000 1.284 113 L HN 0.516 nan 8.230 nan 0.000 0.418 114 E N 2.647 122.791 120.200 -0.092 0.000 2.223 114 E HA 0.122 4.472 4.350 -0.000 0.000 0.282 114 E C 0.290 176.893 176.600 0.005 0.000 1.046 114 E CA -0.186 56.186 56.400 -0.046 0.000 0.857 114 E CB 0.924 30.631 29.700 0.012 0.000 1.055 114 E HN 0.526 nan 8.360 nan 0.000 0.409 115 K N 3.135 123.527 120.400 -0.014 0.000 2.032 115 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 115 K C 2.450 179.080 176.600 0.050 0.000 1.048 115 K CA 1.957 58.250 56.287 0.011 0.000 0.927 115 K CB -0.176 32.331 32.500 0.012 0.000 0.712 115 K HN 0.490 nan 8.250 nan 0.000 0.441 116 R N 1.041 121.578 120.500 0.061 0.000 2.103 116 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 116 R C 1.903 178.294 176.300 0.151 0.000 1.142 116 R CA 2.249 58.397 56.100 0.081 0.000 0.960 116 R CB -1.913 28.422 30.300 0.058 0.000 0.858 116 R HN 0.563 nan 8.270 nan 0.000 0.439 117 H N -0.636 118.465 119.070 0.051 0.000 2.357 117 H HA 0.007 4.562 4.556 -0.000 0.000 0.301 117 H C 1.984 177.421 175.328 0.182 0.000 1.082 117 H CA 1.061 57.175 56.048 0.110 0.000 1.342 117 H CB 0.150 29.972 29.762 0.099 0.000 1.389 117 H HN 0.320 nan 8.280 nan 0.000 0.511 118 I N 1.165 121.801 120.570 0.109 0.000 2.163 118 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 118 I C 2.563 178.664 176.117 -0.027 0.000 1.085 118 I CA 1.198 62.475 61.300 -0.039 0.000 1.347 118 I CB -0.993 36.983 38.000 -0.040 0.000 1.044 118 I HN 0.376 nan 8.210 nan 0.000 0.408 119 I N 1.141 121.728 120.570 0.029 0.000 2.142 119 I HA -0.310 3.859 4.170 -0.000 0.000 0.240 119 I C 2.967 179.113 176.117 0.049 0.000 1.078 119 I CA 2.023 63.341 61.300 0.030 0.000 1.343 119 I CB -0.738 37.285 38.000 0.039 0.000 1.046 119 I HN 0.201 nan 8.210 nan 0.000 0.405 120 K N 0.292 120.748 120.400 0.092 0.000 2.160 120 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 120 K C 1.720 178.387 176.600 0.112 0.000 1.047 120 K CA 1.639 57.993 56.287 0.113 0.000 0.930 120 K CB -0.621 31.978 32.500 0.165 0.000 0.720 120 K HN 0.334 nan 8.250 nan 0.000 0.450 121 E N 0.539 120.802 120.200 0.105 0.000 2.444 121 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 121 E C -0.502 176.084 176.600 -0.023 0.000 1.041 121 E CA -0.201 56.243 56.400 0.074 0.000 0.883 121 E CB 0.112 29.913 29.700 0.169 0.000 1.024 121 E HN 0.572 nan 8.360 nan 0.000 0.470 122 N N 1.473 120.164 118.700 -0.014 0.000 2.740 122 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 122 N C 0.338 175.835 175.510 -0.022 0.000 1.062 122 N CA 0.459 53.503 53.050 -0.009 0.000 0.704 122 N CB -0.591 37.908 38.487 0.020 0.000 0.968 122 N HN 0.152 nan 8.380 nan 0.000 0.547 123 K N -0.100 120.236 120.400 -0.105 0.000 2.358 123 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 123 K C 1.744 178.336 176.600 -0.012 0.000 1.025 123 K CA -0.027 56.197 56.287 -0.105 0.000 1.104 123 K CB 0.394 32.590 32.500 -0.506 0.000 0.855 123 K HN 0.093 nan 8.250 nan 0.000 0.531 124 V N 1.976 121.877 119.914 -0.022 0.000 2.324 124 V HA -0.206 3.913 4.120 -0.000 0.000 0.250 124 V C -0.867 175.213 176.094 -0.024 0.000 1.060 124 V CA 1.939 64.231 62.300 -0.013 0.000 1.042 124 V CB -1.210 30.606 31.823 -0.011 0.000 0.650 124 V HN 0.170 nan 8.190 nan 0.000 0.450 125 P HA -0.128 nan 4.420 nan 0.000 0.217 125 P C 1.321 178.491 177.300 -0.216 0.000 1.150 125 P CA 1.459 64.455 63.100 -0.173 0.000 0.832 125 P CB -0.094 31.439 31.700 -0.278 0.000 0.787 126 Y N -0.903 119.333 120.300 -0.106 0.000 2.163 126 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 126 Y C 2.409 178.265 175.900 -0.073 0.000 1.136 126 Y CA 0.981 59.007 58.100 -0.123 0.000 1.147 126 Y CB -1.459 36.885 38.460 -0.192 0.000 0.987 126 Y HN -0.277 nan 8.280 nan 0.000 0.509 127 V N -0.751 119.227 119.914 0.107 0.000 2.343 127 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 127 V C 2.167 178.344 176.094 0.140 0.000 1.051 127 V CA 2.371 64.752 62.300 0.134 0.000 1.036 127 V CB -1.093 30.785 31.823 0.091 0.000 0.654 127 V HN 0.456 nan 8.190 nan 0.000 0.451 128 T N -0.250 114.339 114.554 0.058 0.000 2.708 128 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 128 T C 2.051 176.736 174.700 -0.026 0.000 1.037 128 T CA 1.933 64.044 62.100 0.018 0.000 1.146 128 T CB -0.259 68.599 68.868 -0.016 0.000 0.865 128 T HN 0.414 nan 8.240 nan 0.000 0.435 129 R N 1.227 121.700 120.500 -0.044 0.000 2.091 129 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 129 R C 2.353 178.630 176.300 -0.038 0.000 1.136 129 R CA 1.984 58.047 56.100 -0.062 0.000 0.959 129 R CB -0.281 29.962 30.300 -0.095 0.000 0.856 129 R HN 0.537 nan 8.270 nan 0.000 0.437 130 E N 0.105 120.313 120.200 0.012 0.000 2.058 130 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 130 E C 2.140 178.673 176.600 -0.112 0.000 0.997 130 E CA 1.612 58.032 56.400 0.033 0.000 0.801 130 E CB -0.138 29.644 29.700 0.137 0.000 0.746 130 E HN 0.354 nan 8.360 nan 0.000 0.450 131 R N 0.162 120.531 120.500 -0.218 0.000 2.073 131 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 131 R C 1.753 177.898 176.300 -0.259 0.000 1.134 131 R CA 2.023 57.872 56.100 -0.418 0.000 0.952 131 R CB -0.115 29.924 30.300 -0.435 0.000 0.850 131 R HN 0.194 nan 8.270 nan 0.000 0.433 132 D N -0.095 120.204 120.400 -0.168 0.000 2.117 132 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 132 D C 1.962 178.164 176.300 -0.165 0.000 0.987 132 D CA 1.122 55.037 54.000 -0.142 0.000 0.829 132 D CB -0.180 40.558 40.800 -0.103 0.000 0.961 132 D HN 0.095 nan 8.370 nan 0.000 0.460 133 V N 0.898 120.710 119.914 -0.170 0.000 2.307 133 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 133 V C 2.494 178.380 176.094 -0.347 0.000 1.045 133 V CA 1.315 63.478 62.300 -0.229 0.000 1.024 133 V CB -0.377 31.337 31.823 -0.180 0.000 0.651 133 V HN 0.214 nan 8.190 nan 0.000 0.449 134 M N -0.435 118.963 119.600 -0.337 0.000 2.213 134 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 134 M C 2.341 178.477 176.300 -0.274 0.000 1.062 134 M CA 1.567 56.652 55.300 -0.358 0.000 1.105 134 M CB -0.471 31.977 32.600 -0.253 0.000 1.385 134 M HN 0.313 nan 8.290 nan 0.000 0.417 135 S N 0.206 115.768 115.700 -0.231 0.000 2.402 135 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 135 S C 1.758 176.264 174.600 -0.156 0.000 1.021 135 S CA 1.022 59.115 58.200 -0.177 0.000 0.974 135 S CB -0.209 62.903 63.200 -0.147 0.000 0.800 135 S HN 0.479 nan 8.310 nan 0.000 0.484 136 R N 0.325 120.718 120.500 -0.178 0.000 2.240 136 R HA 0.199 4.539 4.340 -0.000 0.000 0.203 136 R C 0.054 176.266 176.300 -0.146 0.000 1.011 136 R CA 0.269 56.276 56.100 -0.154 0.000 1.007 136 R CB -0.164 30.035 30.300 -0.169 0.000 0.911 136 R HN 0.313 nan 8.270 nan 0.000 0.468 137 L N 1.310 122.413 121.223 -0.200 0.000 2.349 137 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 137 L C -0.318 176.512 176.870 -0.067 0.000 1.115 137 L CA -0.135 54.618 54.840 -0.145 0.000 0.820 137 L CB 0.802 42.639 42.059 -0.370 0.000 1.135 137 L HN -0.064 nan 8.230 nan 0.000 0.445 138 D N 1.702 122.115 120.400 0.021 0.000 2.823 138 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 138 D C -1.102 175.102 176.300 -0.159 0.000 1.257 138 D CA -0.178 53.790 54.000 -0.054 0.000 0.803 138 D CB 0.320 41.105 40.800 -0.025 0.000 1.384 138 D HN 0.424 nan 8.370 nan 0.000 0.541 139 H N 1.831 120.710 119.070 -0.319 0.000 2.974 139 H HA 0.306 4.862 4.556 -0.000 0.000 0.366 139 H C -2.175 172.977 175.328 -0.294 0.000 1.155 139 H CA -1.430 54.333 56.048 -0.475 0.000 1.186 139 H CB 2.619 31.806 29.762 -0.959 0.000 1.799 139 H HN -0.006 nan 8.280 nan 0.000 0.541 140 P HA -0.103 nan 4.420 nan 0.000 0.221 140 P C 0.804 177.985 177.300 -0.198 0.000 1.145 140 P CA 0.869 63.581 63.100 -0.648 0.000 0.795 140 P CB 0.064 30.848 31.700 -1.526 0.000 0.775 141 F N -1.041 118.949 119.950 0.066 0.000 2.693 141 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 141 F C 0.686 176.129 175.800 -0.596 0.000 1.143 141 F CA -0.753 57.117 58.000 -0.216 0.000 1.389 141 F CB -1.018 37.812 39.000 -0.284 0.000 1.060 141 F HN -0.233 nan 8.300 nan 0.000 0.535 142 F N -1.611 118.479 119.950 0.233 0.000 2.551 142 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 142 F C 0.085 175.972 175.800 0.145 0.000 1.089 142 F CA -1.614 56.508 58.000 0.203 0.000 0.915 142 F CB 1.152 40.227 39.000 0.124 0.000 1.186 142 F HN -0.512 nan 8.300 nan 0.000 0.456 143 V N 2.742 122.869 119.914 0.355 0.000 2.673 143 V HA -0.012 4.108 4.120 -0.000 0.000 0.303 143 V C 0.225 176.420 176.094 0.169 0.000 1.046 143 V CA -0.188 62.264 62.300 0.253 0.000 1.126 143 V CB 0.876 32.864 31.823 0.275 0.000 0.934 143 V HN 0.644 nan 8.190 nan 0.000 0.487 144 K N 4.100 124.548 120.400 0.079 0.000 2.156 144 K HA 0.481 4.800 4.320 -0.000 0.000 0.271 144 K C -0.835 175.681 176.600 -0.140 0.000 0.995 144 K CA -0.818 55.395 56.287 -0.124 0.000 0.890 144 K CB 1.186 33.456 32.500 -0.385 0.000 1.073 144 K HN 0.484 nan 8.250 nan 0.000 0.454 145 L N 5.719 126.825 121.223 -0.195 0.000 2.261 145 L HA 0.216 4.555 4.340 -0.000 0.000 0.289 145 L C -0.543 176.200 176.870 -0.211 0.000 1.059 145 L CA 0.216 54.953 54.840 -0.172 0.000 0.816 145 L CB 0.331 42.264 42.059 -0.211 0.000 1.191 145 L HN 0.763 nan 8.230 nan 0.000 0.431 146 Y N 5.476 125.677 120.300 -0.164 0.000 2.347 146 Y HA 0.218 4.768 4.550 -0.000 0.000 0.294 146 Y C 0.189 176.115 175.900 0.044 0.000 1.117 146 Y CA 0.835 58.908 58.100 -0.045 0.000 1.184 146 Y CB 0.080 38.569 38.460 0.050 0.000 1.047 146 Y HN 0.621 nan 8.280 nan 0.000 0.546 147 F N -2.922 117.132 119.950 0.174 0.000 2.807 147 F HA 0.631 5.158 4.527 -0.000 0.000 0.316 147 F C -0.932 174.962 175.800 0.157 0.000 1.162 147 F CA -1.529 56.564 58.000 0.155 0.000 0.910 147 F CB 0.921 40.038 39.000 0.196 0.000 1.314 147 F HN -0.275 nan 8.300 nan 0.000 0.454 148 T N -0.473 114.374 114.554 0.487 0.000 2.883 148 T HA 0.891 5.240 4.350 -0.000 0.000 0.301 148 T C -1.283 173.735 174.700 0.529 0.000 1.158 148 T CA -0.696 61.649 62.100 0.409 0.000 1.007 148 T CB 2.423 71.470 68.868 0.298 0.000 1.186 148 T HN 1.648 nan 8.240 nan 0.000 0.499 149 F N -1.269 118.921 119.950 0.399 0.000 2.858 149 F HA 0.789 5.316 4.527 -0.000 0.000 0.319 149 F C -1.662 174.343 175.800 0.340 0.000 1.166 149 F CA -1.262 56.908 58.000 0.284 0.000 0.899 149 F CB 1.298 40.411 39.000 0.188 0.000 1.332 149 F HN 0.946 nan 8.300 nan 0.000 0.461 150 Q N 0.133 120.274 119.800 0.569 0.000 2.482 150 Q HA 0.645 4.984 4.340 -0.000 0.000 0.286 150 Q C -2.280 173.973 176.000 0.422 0.000 1.007 150 Q CA -0.971 55.119 55.803 0.478 0.000 0.801 150 Q CB 3.169 32.063 28.738 0.261 0.000 1.455 150 Q HN 0.735 nan 8.270 nan 0.000 0.398 151 D N -0.301 120.341 120.400 0.403 0.000 2.668 151 D HA 0.241 4.881 4.640 -0.000 0.000 0.249 151 D C -0.000 176.408 176.300 0.180 0.000 1.150 151 D CA -0.434 53.726 54.000 0.268 0.000 1.090 151 D CB 0.264 41.232 40.800 0.279 0.000 1.244 151 D HN 0.463 nan 8.370 nan 0.000 0.636 152 D N -0.855 119.622 120.400 0.129 0.000 2.219 152 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 152 D C 0.959 177.304 176.300 0.074 0.000 0.970 152 D CA 1.251 55.304 54.000 0.089 0.000 0.851 152 D CB 0.229 41.069 40.800 0.067 0.000 0.943 152 D HN 0.414 nan 8.370 nan 0.000 0.488 153 E N -0.208 120.038 120.200 0.077 0.000 2.330 153 E HA 0.162 4.511 4.350 -0.000 0.000 0.200 153 E C 0.217 176.818 176.600 0.001 0.000 0.922 153 E CA 0.429 56.852 56.400 0.038 0.000 0.935 153 E CB 0.629 30.345 29.700 0.026 0.000 0.917 153 E HN 0.065 nan 8.360 nan 0.000 0.491 154 K N 0.252 120.655 120.400 0.005 0.000 2.395 154 K HA 0.568 4.888 4.320 -0.000 0.000 0.247 154 K C -0.885 175.619 176.600 -0.160 0.000 0.973 154 K CA -0.635 55.550 56.287 -0.170 0.000 0.828 154 K CB 2.168 34.410 32.500 -0.432 0.000 1.272 154 K HN -0.141 nan 8.250 nan 0.000 0.439 155 L N 2.122 123.131 121.223 -0.357 0.000 2.317 155 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 155 L C -1.212 175.272 176.870 -0.643 0.000 1.024 155 L CA -0.952 53.702 54.840 -0.309 0.000 0.810 155 L CB 0.688 42.528 42.059 -0.366 0.000 1.240 155 L HN 0.509 nan 8.230 nan 0.000 0.427 156 Y N 2.033 122.046 120.300 -0.478 0.000 2.350 156 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 156 Y C -0.608 175.094 175.900 -0.329 0.000 0.961 156 Y CA -0.702 57.041 58.100 -0.595 0.000 1.100 156 Y CB 1.688 39.474 38.460 -1.125 0.000 1.179 156 Y HN 0.223 nan 8.280 nan 0.000 0.454 157 F N 1.574 121.424 119.950 -0.167 0.000 2.427 157 F HA 0.547 5.074 4.527 -0.000 0.000 0.348 157 F C 0.656 176.277 175.800 -0.297 0.000 1.125 157 F CA -1.975 55.914 58.000 -0.185 0.000 0.989 157 F CB 1.642 40.578 39.000 -0.106 0.000 1.165 157 F HN 0.607 nan 8.300 nan 0.000 0.442 158 G N 5.108 113.595 108.800 -0.521 0.000 2.351 158 G HA2 0.545 4.505 3.960 -0.000 0.000 0.287 158 G HA3 0.545 4.505 3.960 -0.000 0.000 0.287 158 G C -0.639 174.009 174.900 -0.420 0.000 1.159 158 G CA -0.271 44.196 45.100 -1.055 0.000 0.929 158 G HN 0.527 nan 8.290 nan 0.000 0.435 159 L N 1.390 122.621 121.223 0.014 0.000 2.301 159 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 159 L C 0.594 177.733 176.870 0.448 0.000 1.016 159 L CA -1.086 53.900 54.840 0.244 0.000 0.821 159 L CB 1.885 44.063 42.059 0.199 0.000 1.346 159 L HN 0.354 nan 8.230 nan 0.000 0.429 160 S N -0.027 115.955 115.700 0.471 0.000 2.558 160 S HA 0.029 4.499 4.470 -0.000 0.000 0.288 160 S C -0.747 174.065 174.600 0.354 0.000 1.318 160 S CA 0.023 58.491 58.200 0.447 0.000 1.056 160 S CB -0.007 63.396 63.200 0.338 0.000 0.853 160 S HN 0.367 nan 8.310 nan 0.000 0.505 161 Y N 2.579 122.963 120.300 0.139 0.000 2.434 161 Y HA 0.503 5.053 4.550 -0.000 0.000 0.341 161 Y C -0.101 175.852 175.900 0.089 0.000 0.965 161 Y CA -1.965 56.195 58.100 0.100 0.000 1.205 161 Y CB -0.134 38.358 38.460 0.053 0.000 1.121 161 Y HN 0.681 nan 8.280 nan 0.000 0.507 162 A N 7.053 129.799 122.820 -0.125 0.000 2.437 162 A HA 0.250 4.570 4.320 -0.000 0.000 0.303 162 A C 1.027 178.306 177.584 -0.508 0.000 1.324 162 A CA -0.462 51.447 52.037 -0.214 0.000 0.983 162 A CB -0.082 18.904 19.000 -0.022 0.000 1.142 162 A HN 0.968 nan 8.150 nan 0.000 0.541 163 K N 1.592 121.618 120.400 -0.623 0.000 2.209 163 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 163 K C 0.529 176.981 176.600 -0.246 0.000 1.048 163 K CA 1.133 57.078 56.287 -0.570 0.000 0.940 163 K CB 0.096 32.380 32.500 -0.360 0.000 0.729 163 K HN 0.614 nan 8.250 nan 0.000 0.451 164 N N 0.359 118.953 118.700 -0.176 0.000 2.276 164 N HA 0.053 4.792 4.740 -0.000 0.000 0.212 164 N C 0.551 176.002 175.510 -0.099 0.000 1.127 164 N CA 0.688 53.659 53.050 -0.132 0.000 0.834 164 N CB 0.892 39.281 38.487 -0.163 0.000 1.014 164 N HN 0.299 nan 8.380 nan 0.000 0.491 165 G N 1.917 110.680 108.800 -0.063 0.000 2.552 165 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 165 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 165 G C -0.355 174.543 174.900 -0.004 0.000 1.234 165 G CA 0.059 45.155 45.100 -0.006 0.000 0.944 165 G HN 0.459 nan 8.290 nan 0.000 0.568 166 E N -0.343 119.868 120.200 0.018 0.000 2.222 166 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 166 E C 1.249 177.869 176.600 0.033 0.000 0.963 166 E CA -0.726 55.687 56.400 0.022 0.000 0.837 166 E CB 1.783 31.503 29.700 0.033 0.000 1.183 166 E HN 0.685 nan 8.360 nan 0.000 0.403 167 L N 1.591 122.829 121.223 0.025 0.000 2.131 167 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 167 L C 1.942 178.856 176.870 0.072 0.000 1.092 167 L CA 1.324 56.198 54.840 0.058 0.000 0.759 167 L CB -0.697 41.354 42.059 -0.013 0.000 0.903 167 L HN 0.802 nan 8.230 nan 0.000 0.435 168 L N -0.398 120.847 121.223 0.037 0.000 2.042 168 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 168 L C 2.453 179.369 176.870 0.077 0.000 1.076 168 L CA 1.861 56.725 54.840 0.040 0.000 0.749 168 L CB -0.721 41.361 42.059 0.038 0.000 0.893 168 L HN 0.200 nan 8.230 nan 0.000 0.432 169 K N -1.627 118.830 120.400 0.095 0.000 2.063 169 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 169 K C 2.150 178.863 176.600 0.189 0.000 1.048 169 K CA 2.157 58.513 56.287 0.113 0.000 0.928 169 K CB -0.541 32.014 32.500 0.092 0.000 0.713 169 K HN 0.459 nan 8.250 nan 0.000 0.442 170 Y N 0.627 120.954 120.300 0.045 0.000 2.181 170 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 170 Y C 1.883 177.897 175.900 0.190 0.000 1.146 170 Y CA 1.021 59.177 58.100 0.092 0.000 1.164 170 Y CB 0.130 38.640 38.460 0.083 0.000 0.982 170 Y HN -0.021 nan 8.280 nan 0.000 0.515 171 I N -0.042 120.620 120.570 0.154 0.000 2.226 171 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 171 I C 2.390 178.536 176.117 0.049 0.000 1.100 171 I CA 1.387 62.700 61.300 0.021 0.000 1.374 171 I CB -0.381 37.542 38.000 -0.128 0.000 1.057 171 I HN 0.185 nan 8.210 nan 0.000 0.413 172 R N 0.689 121.225 120.500 0.061 0.000 2.075 172 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 172 R C 2.358 178.694 176.300 0.060 0.000 1.126 172 R CA 1.295 57.426 56.100 0.053 0.000 0.963 172 R CB -0.287 30.045 30.300 0.055 0.000 0.858 172 R HN 0.274 nan 8.270 nan 0.000 0.435 173 K N 1.095 121.548 120.400 0.089 0.000 2.032 173 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 173 K C 1.910 178.540 176.600 0.051 0.000 1.048 173 K CA 1.889 58.228 56.287 0.086 0.000 0.927 173 K CB -0.067 32.522 32.500 0.149 0.000 0.712 173 K HN 0.235 nan 8.250 nan 0.000 0.441 174 I N -1.867 118.718 120.570 0.025 0.000 3.941 174 I HA 0.274 4.444 4.170 -0.000 0.000 0.321 174 I C 0.622 176.752 176.117 0.023 0.000 1.284 174 I CA 0.750 62.038 61.300 -0.019 0.000 1.226 174 I CB 0.796 38.692 38.000 -0.174 0.000 1.045 174 I HN 0.378 nan 8.210 nan 0.000 0.420 175 G N 0.785 109.616 108.800 0.052 0.000 2.553 175 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.242 175 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.242 175 G C -0.170 174.782 174.900 0.088 0.000 1.277 175 G CA -0.145 44.980 45.100 0.042 0.000 0.910 175 G HN 0.528 nan 8.290 nan 0.000 0.576 176 S N 0.553 116.279 115.700 0.044 0.000 2.563 176 S HA 0.390 4.860 4.470 -0.000 0.000 0.294 176 S C 0.116 174.856 174.600 0.233 0.000 1.279 176 S CA 0.091 58.323 58.200 0.053 0.000 1.069 176 S CB 0.122 63.301 63.200 -0.035 0.000 0.828 176 S HN 0.536 nan 8.310 nan 0.000 0.497 177 F N 3.012 122.932 119.950 -0.051 0.000 2.375 177 F HA 0.263 4.790 4.527 -0.000 0.000 0.333 177 F C 1.056 176.929 175.800 0.121 0.000 1.104 177 F CA -2.085 55.913 58.000 -0.003 0.000 1.149 177 F CB 0.475 39.487 39.000 0.021 0.000 1.190 177 F HN 0.535 nan 8.300 nan 0.000 0.533 178 D N 0.432 120.969 120.400 0.229 0.000 2.414 178 D HA 0.015 4.655 4.640 -0.000 0.000 0.251 178 D C 0.924 177.280 176.300 0.094 0.000 1.252 178 D CA -0.308 53.825 54.000 0.222 0.000 0.999 178 D CB 0.170 41.003 40.800 0.055 0.000 1.093 178 D HN 0.689 nan 8.370 nan 0.000 0.515 179 E N -1.034 118.920 120.200 -0.410 0.000 2.110 179 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 179 E C 1.577 178.046 176.600 -0.219 0.000 0.988 179 E CA 1.429 57.393 56.400 -0.727 0.000 0.804 179 E CB -0.055 28.955 29.700 -1.150 0.000 0.745 179 E HN 0.549 nan 8.360 nan 0.000 0.458 180 T N -0.173 114.287 114.554 -0.157 0.000 2.746 180 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 180 T C 1.957 176.674 174.700 0.029 0.000 1.039 180 T CA 1.260 63.307 62.100 -0.088 0.000 1.142 180 T CB -0.380 68.429 68.868 -0.099 0.000 0.866 180 T HN 0.341 nan 8.240 nan 0.000 0.444 181 C N 1.416 120.764 119.300 0.080 0.000 2.440 181 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 181 C C 3.079 178.376 174.990 0.511 0.000 1.295 181 C CA 0.781 59.940 59.018 0.235 0.000 1.738 181 C CB -1.340 26.408 27.740 0.014 0.000 1.987 181 C HN 0.584 nan 8.230 nan 0.000 0.492 182 T N 0.239 115.069 114.554 0.460 0.000 2.708 182 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 182 T C 2.068 177.057 174.700 0.482 0.000 1.037 182 T CA 1.253 63.657 62.100 0.508 0.000 1.146 182 T CB -0.276 68.877 68.868 0.476 0.000 0.865 182 T HN 0.535 nan 8.240 nan 0.000 0.435 183 R N -0.329 120.365 120.500 0.322 0.000 2.073 183 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 183 R C 2.269 178.648 176.300 0.131 0.000 1.134 183 R CA 1.441 57.604 56.100 0.104 0.000 0.952 183 R CB -0.478 29.643 30.300 -0.299 0.000 0.850 183 R HN 0.381 nan 8.270 nan 0.000 0.433 184 F N 0.254 120.176 119.950 -0.047 0.000 2.075 184 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 184 F C 1.670 177.324 175.800 -0.244 0.000 1.113 184 F CA 1.624 59.494 58.000 -0.216 0.000 1.218 184 F CB -0.489 38.290 39.000 -0.367 0.000 0.984 184 F HN 0.028 nan 8.300 nan 0.000 0.472 185 Y N 0.089 120.471 120.300 0.137 0.000 2.293 185 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 185 Y C 2.677 178.574 175.900 -0.005 0.000 1.137 185 Y CA 1.747 59.870 58.100 0.038 0.000 1.202 185 Y CB -1.281 37.336 38.460 0.262 0.000 0.990 185 Y HN 0.003 nan 8.280 nan 0.000 0.537 186 T N -0.304 114.407 114.554 0.262 0.000 2.777 186 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 186 T C 2.240 177.073 174.700 0.223 0.000 1.040 186 T CA 1.252 63.546 62.100 0.323 0.000 1.141 186 T CB -0.541 68.671 68.868 0.573 0.000 0.868 186 T HN 0.423 nan 8.240 nan 0.000 0.444 187 A N 1.694 124.542 122.820 0.046 0.000 1.902 187 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 187 A C 2.220 179.703 177.584 -0.169 0.000 1.181 187 A CA 1.444 53.324 52.037 -0.261 0.000 0.623 187 A CB -0.459 18.097 19.000 -0.740 0.000 0.818 187 A HN 0.534 nan 8.150 nan 0.000 0.443 188 E N -0.326 119.635 120.200 -0.399 0.000 2.077 188 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 188 E C 1.932 178.328 176.600 -0.341 0.000 0.989 188 E CA 1.246 57.308 56.400 -0.564 0.000 0.800 188 E CB -0.308 28.780 29.700 -1.020 0.000 0.746 188 E HN 0.723 nan 8.360 nan 0.000 0.452 189 I N 0.773 121.246 120.570 -0.163 0.000 2.252 189 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 189 I C 2.458 178.599 176.117 0.040 0.000 1.102 189 I CA 0.703 61.966 61.300 -0.062 0.000 1.385 189 I CB -0.265 37.743 38.000 0.013 0.000 1.064 189 I HN -0.047 nan 8.210 nan 0.000 0.414 190 V N 0.020 120.010 119.914 0.127 0.000 2.287 190 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 190 V C 2.636 178.797 176.094 0.113 0.000 1.053 190 V CA 2.348 64.761 62.300 0.189 0.000 1.027 190 V CB -0.606 31.351 31.823 0.222 0.000 0.646 190 V HN 0.462 nan 8.190 nan 0.000 0.447 191 S N -0.532 115.290 115.700 0.204 0.000 2.382 191 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 191 S C 2.097 176.767 174.600 0.116 0.000 1.027 191 S CA 1.617 59.946 58.200 0.215 0.000 0.991 191 S CB -0.304 63.173 63.200 0.460 0.000 0.823 191 S HN 0.626 nan 8.310 nan 0.000 0.469 192 A N 1.243 124.142 122.820 0.131 0.000 1.898 192 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 192 A C 2.195 179.884 177.584 0.176 0.000 1.181 192 A CA 1.230 53.313 52.037 0.076 0.000 0.620 192 A CB -0.730 18.173 19.000 -0.161 0.000 0.819 192 A HN 0.561 nan 8.150 nan 0.000 0.442 193 L N -0.730 120.503 121.223 0.016 0.000 2.083 193 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 193 L C 2.659 179.259 176.870 -0.450 0.000 1.083 193 L CA 1.791 56.529 54.840 -0.169 0.000 0.752 193 L CB -0.479 41.522 42.059 -0.096 0.000 0.899 193 L HN 0.647 nan 8.230 nan 0.000 0.433 194 E N -0.163 119.630 120.200 -0.679 0.000 2.058 194 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 194 E C 2.217 178.569 176.600 -0.413 0.000 0.997 194 E CA 1.673 57.390 56.400 -1.139 0.000 0.801 194 E CB -0.266 28.864 29.700 -0.950 0.000 0.746 194 E HN 0.456 nan 8.360 nan 0.000 0.450 195 Y N 0.654 120.781 120.300 -0.289 0.000 2.145 195 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 195 Y C 2.116 177.926 175.900 -0.150 0.000 1.145 195 Y CA 1.737 59.729 58.100 -0.180 0.000 1.148 195 Y CB -0.413 37.914 38.460 -0.222 0.000 0.981 195 Y HN 0.183 nan 8.280 nan 0.000 0.507 196 L N -0.053 121.119 121.223 -0.085 0.000 2.017 196 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 196 L C 2.336 179.190 176.870 -0.027 0.000 1.073 196 L CA 2.209 56.967 54.840 -0.136 0.000 0.745 196 L CB -0.941 41.181 42.059 0.105 0.000 0.894 196 L HN 0.367 nan 8.230 nan 0.000 0.432 197 H N -1.746 117.302 119.070 -0.037 0.000 2.457 197 H HA -0.045 4.511 4.556 -0.000 0.000 0.294 197 H C 2.024 177.318 175.328 -0.055 0.000 1.064 197 H CA 0.418 56.476 56.048 0.017 0.000 1.330 197 H CB -0.119 29.746 29.762 0.172 0.000 1.395 197 H HN 0.538 nan 8.280 nan 0.000 0.541 198 G N 0.947 109.729 108.800 -0.030 0.000 2.448 198 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 198 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 198 G C 1.369 176.176 174.900 -0.154 0.000 1.127 198 G CA 0.400 45.439 45.100 -0.101 0.000 0.766 198 G HN 0.330 nan 8.290 nan 0.000 0.552 199 K N -0.151 120.111 120.400 -0.229 0.000 2.417 199 K HA 0.288 4.608 4.320 -0.000 0.000 0.196 199 K C 1.373 177.898 176.600 -0.125 0.000 1.023 199 K CA 0.315 56.467 56.287 -0.225 0.000 1.122 199 K CB 0.451 32.739 32.500 -0.352 0.000 0.850 199 K HN 0.261 nan 8.250 nan 0.000 0.521 200 G N 2.029 110.791 108.800 -0.063 0.000 2.160 200 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 200 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 200 G C -0.049 174.840 174.900 -0.017 0.000 1.022 200 G CA -0.095 44.983 45.100 -0.035 0.000 0.741 200 G HN 0.255 nan 8.290 nan 0.000 0.508 201 I N 0.303 120.883 120.570 0.017 0.000 2.404 201 I HA 0.567 4.736 4.170 -0.000 0.000 0.293 201 I C 0.440 176.676 176.117 0.198 0.000 0.992 201 I CA -1.128 60.207 61.300 0.059 0.000 1.149 201 I CB 1.684 39.686 38.000 0.003 0.000 1.315 201 I HN -0.043 nan 8.210 nan 0.000 0.446 202 I N 4.723 125.399 120.570 0.177 0.000 2.441 202 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 202 I C 1.106 177.400 176.117 0.295 0.000 0.994 202 I CA -0.550 60.905 61.300 0.257 0.000 1.144 202 I CB 1.761 39.843 38.000 0.136 0.000 1.314 202 I HN 0.678 nan 8.210 nan 0.000 0.445 203 H N 6.578 125.808 119.070 0.266 0.000 2.307 203 H HA 0.046 4.602 4.556 -0.000 0.000 0.303 203 H C 0.997 176.408 175.328 0.139 0.000 1.073 203 H CA 1.866 58.020 56.048 0.177 0.000 1.338 203 H CB 0.471 30.313 29.762 0.134 0.000 1.389 203 H HN 0.611 nan 8.280 nan 0.000 0.503 204 R N -0.740 120.024 120.500 0.439 0.000 3.785 204 R HA -0.172 4.168 4.340 -0.000 0.000 0.476 204 R C -0.481 176.139 176.300 0.533 0.000 0.905 204 R CA 1.232 57.583 56.100 0.418 0.000 1.412 204 R CB -1.548 28.993 30.300 0.402 0.000 2.077 204 R HN 0.345 nan 8.270 nan 0.000 0.504 205 D N 0.326 121.132 120.400 0.678 0.000 3.078 205 D HA 0.166 4.806 4.640 -0.000 0.000 0.363 205 D C -1.123 175.264 176.300 0.145 0.000 1.391 205 D CA -0.384 53.895 54.000 0.464 0.000 0.754 205 D CB 0.341 41.423 40.800 0.470 0.000 1.238 205 D HN 0.030 nan 8.370 nan 0.000 0.500 206 L N 2.191 123.328 121.223 -0.143 0.000 2.360 206 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 206 L C -0.137 176.511 176.870 -0.370 0.000 1.121 206 L CA 0.632 55.195 54.840 -0.461 0.000 0.845 206 L CB 0.014 41.870 42.059 -0.339 0.000 1.143 206 L HN 0.190 nan 8.230 nan 0.000 0.452 207 K N 2.885 123.023 120.400 -0.436 0.000 2.607 207 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 207 K C -2.799 173.580 176.600 -0.367 0.000 0.996 207 K CA -1.510 54.364 56.287 -0.687 0.000 0.876 207 K CB 0.713 32.721 32.500 -0.819 0.000 1.496 207 K HN 0.040 nan 8.250 nan 0.000 0.415 208 P HA -0.243 nan 4.420 nan 0.000 0.217 208 P C 0.955 178.208 177.300 -0.079 0.000 1.148 208 P CA 1.442 64.460 63.100 -0.137 0.000 0.828 208 P CB 0.198 31.850 31.700 -0.080 0.000 0.783 209 E N -0.645 119.513 120.200 -0.070 0.000 2.204 209 E HA -0.176 4.173 4.350 -0.000 0.000 0.195 209 E C 1.055 177.651 176.600 -0.006 0.000 0.990 209 E CA 0.922 57.314 56.400 -0.013 0.000 0.821 209 E CB -0.295 29.412 29.700 0.012 0.000 0.750 209 E HN 0.124 nan 8.360 nan 0.000 0.477 210 N N 0.027 118.703 118.700 -0.040 0.000 2.280 210 N HA 0.135 4.875 4.740 -0.000 0.000 0.192 210 N C -0.513 174.986 175.510 -0.018 0.000 1.109 210 N CA 0.295 53.338 53.050 -0.012 0.000 0.855 210 N CB 0.614 39.093 38.487 -0.014 0.000 0.974 210 N HN 0.184 nan 8.380 nan 0.000 0.482 211 I N 2.023 122.569 120.570 -0.040 0.000 2.337 211 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 211 I C -0.083 176.032 176.117 -0.003 0.000 1.041 211 I CA -0.416 60.864 61.300 -0.034 0.000 1.199 211 I CB 0.821 38.782 38.000 -0.065 0.000 1.370 211 I HN -0.265 nan 8.210 nan 0.000 0.470 212 L N 6.152 127.390 121.223 0.026 0.000 2.439 212 L HA 0.517 4.857 4.340 -0.000 0.000 0.259 212 L C -0.340 176.545 176.870 0.025 0.000 1.129 212 L CA -0.805 54.053 54.840 0.031 0.000 0.803 212 L CB 0.825 42.920 42.059 0.060 0.000 1.161 212 L HN 0.415 nan 8.230 nan 0.000 0.462 213 L N 1.777 122.997 121.223 -0.004 0.000 2.325 213 L HA 0.335 4.675 4.340 -0.000 0.000 0.281 213 L C -0.161 176.703 176.870 -0.010 0.000 1.004 213 L CA -0.778 54.057 54.840 -0.009 0.000 0.823 213 L CB 1.595 43.587 42.059 -0.113 0.000 1.236 213 L HN 0.680 nan 8.230 nan 0.000 0.415 214 N N 1.457 120.191 118.700 0.058 0.000 2.322 214 N HA 0.131 4.870 4.740 -0.000 0.000 0.270 214 N C 0.964 176.472 175.510 -0.003 0.000 1.286 214 N CA 0.212 53.285 53.050 0.037 0.000 0.948 214 N CB 0.272 38.834 38.487 0.126 0.000 1.164 214 N HN 0.547 nan 8.380 nan 0.000 0.551 215 E N -0.903 119.286 120.200 -0.019 0.000 2.209 215 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 215 E C 0.630 177.230 176.600 0.000 0.000 0.993 215 E CA 1.794 58.175 56.400 -0.031 0.000 0.819 215 E CB -0.835 28.849 29.700 -0.026 0.000 0.745 215 E HN 0.686 nan 8.360 nan 0.000 0.477 216 D N -0.724 119.713 120.400 0.062 0.000 2.342 216 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 216 D C 0.456 176.774 176.300 0.030 0.000 1.101 216 D CA 0.108 54.155 54.000 0.079 0.000 0.837 216 D CB 0.620 41.532 40.800 0.187 0.000 0.938 216 D HN 0.198 nan 8.370 nan 0.000 0.508 217 M N 0.194 119.805 119.600 0.018 0.000 2.872 217 M HA -0.216 4.264 4.480 -0.000 0.000 0.200 217 M C -0.308 176.056 176.300 0.106 0.000 0.582 217 M CA 0.886 56.189 55.300 0.005 0.000 0.706 217 M CB -2.426 30.145 32.600 -0.049 0.000 2.560 217 M HN 0.235 nan 8.290 nan 0.000 0.476 218 H N 0.437 119.659 119.070 0.253 0.000 2.488 218 H HA 0.631 5.187 4.556 -0.000 0.000 0.347 218 H C 0.686 176.161 175.328 0.245 0.000 1.174 218 H CA -0.352 55.898 56.048 0.336 0.000 1.307 218 H CB 1.134 31.166 29.762 0.450 0.000 1.517 218 H HN 0.540 nan 8.280 nan 0.000 0.554 219 I N -0.361 120.355 120.570 0.243 0.000 2.720 219 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 219 I C -0.492 175.697 176.117 0.121 0.000 1.090 219 I CA -0.363 60.993 61.300 0.093 0.000 1.384 219 I CB 0.681 38.633 38.000 -0.081 0.000 1.420 219 I HN 0.365 nan 8.210 nan 0.000 0.575 220 Q N 5.705 125.552 119.800 0.078 0.000 2.350 220 Q HA 0.508 4.848 4.340 -0.000 0.000 0.255 220 Q C -1.187 174.855 176.000 0.070 0.000 0.951 220 Q CA -0.477 55.382 55.803 0.092 0.000 0.751 220 Q CB 2.377 31.200 28.738 0.141 0.000 1.296 220 Q HN 0.662 nan 8.270 nan 0.000 0.453 221 I N 1.349 121.924 120.570 0.007 0.000 2.529 221 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 221 I C 0.647 176.987 176.117 0.372 0.000 1.082 221 I CA 0.428 61.794 61.300 0.111 0.000 1.406 221 I CB 1.312 39.335 38.000 0.039 0.000 1.405 221 I HN 0.486 nan 8.210 nan 0.000 0.548 222 T N 2.489 117.186 114.554 0.239 0.000 2.626 222 T HA 0.304 4.654 4.350 -0.000 0.000 0.279 222 T C -1.193 173.472 174.700 -0.060 0.000 0.983 222 T CA -0.254 62.000 62.100 0.256 0.000 1.059 222 T CB 1.143 70.144 68.868 0.222 0.000 1.396 222 T HN 0.720 nan 8.240 nan 0.000 0.519 223 D N -0.123 120.270 120.400 -0.012 0.000 3.241 223 D HA -0.128 4.512 4.640 -0.000 0.000 0.248 223 D C -0.387 175.628 176.300 -0.475 0.000 1.093 223 D CA 0.456 54.382 54.000 -0.123 0.000 0.940 223 D CB -1.491 39.283 40.800 -0.044 0.000 0.980 223 D HN 0.403 nan 8.370 nan 0.000 0.421 224 F N -0.383 119.517 119.950 -0.084 0.000 2.695 224 F HA 0.352 4.878 4.527 -0.000 0.000 0.303 224 F C 2.402 178.115 175.800 -0.145 0.000 1.091 224 F CA 0.300 58.198 58.000 -0.170 0.000 1.300 224 F CB 0.470 39.409 39.000 -0.101 0.000 1.071 224 F HN 0.338 nan 8.300 nan 0.000 0.578 225 G N -0.032 108.775 108.800 0.013 0.000 2.450 225 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 225 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 225 G C 1.551 176.444 174.900 -0.010 0.000 1.130 225 G CA 1.589 46.705 45.100 0.027 0.000 0.760 225 G HN 0.371 nan 8.290 nan 0.000 0.557 226 T N -1.425 112.996 114.554 -0.222 0.000 3.188 226 T HA 0.658 5.007 4.350 -0.000 0.000 0.250 226 T C 1.038 175.574 174.700 -0.274 0.000 1.077 226 T CA 0.286 62.123 62.100 -0.438 0.000 0.967 226 T CB 0.385 68.449 68.868 -1.341 0.000 1.006 226 T HN 0.375 nan 8.240 nan 0.000 0.552 227 A N 1.000 123.732 122.820 -0.145 0.000 2.327 227 A HA 0.692 5.012 4.320 -0.000 0.000 0.255 227 A C 0.462 178.046 177.584 0.000 0.000 1.099 227 A CA -0.364 51.653 52.037 -0.033 0.000 0.801 227 A CB 0.018 19.081 19.000 0.105 0.000 1.062 227 A HN 0.824 nan 8.150 nan 0.000 0.496 228 K N -0.188 120.236 120.400 0.040 0.000 2.443 228 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 228 K C -1.268 175.338 176.600 0.010 0.000 0.933 228 K CA -0.522 55.774 56.287 0.015 0.000 0.792 228 K CB 1.509 34.031 32.500 0.038 0.000 1.185 228 K HN 1.030 nan 8.250 nan 0.000 0.425 229 V N 4.680 124.581 119.914 -0.022 0.000 2.350 229 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 229 V C 0.662 176.737 176.094 -0.032 0.000 1.028 229 V CA -0.797 61.484 62.300 -0.032 0.000 0.860 229 V CB 0.577 32.368 31.823 -0.053 0.000 0.990 229 V HN 0.839 nan 8.190 nan 0.000 0.453 243 V N 5.225 124.472 119.914 -1.113 0.000 2.525 243 V HA 0.724 4.844 4.120 -0.000 0.000 0.299 243 V C 0.533 175.901 176.094 -1.211 0.000 1.034 243 V CA -0.094 61.696 62.300 -0.850 0.000 0.863 243 V CB 1.176 32.742 31.823 -0.428 0.000 0.999 243 V HN 1.122 nan 8.190 nan 0.000 0.423 244 G N 2.974 111.346 108.800 -0.714 0.000 2.486 244 G HA2 0.279 4.239 3.960 -0.000 0.000 0.272 244 G HA3 0.279 4.239 3.960 -0.000 0.000 0.272 244 G C 0.210 175.122 174.900 0.020 0.000 1.426 244 G CA -0.274 44.715 45.100 -0.185 0.000 1.058 244 G HN 0.619 nan 8.290 nan 0.000 0.531 245 T N 0.879 115.549 114.554 0.193 0.000 2.871 245 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 245 T C 1.758 176.606 174.700 0.247 0.000 0.998 245 T CA 0.387 62.630 62.100 0.239 0.000 1.162 245 T CB 1.024 70.092 68.868 0.333 0.000 0.947 245 T HN 0.765 nan 8.240 nan 0.000 0.536 246 A N 3.982 126.910 122.820 0.180 0.000 1.896 246 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 246 A C 2.222 179.866 177.584 0.100 0.000 1.206 246 A CA 2.025 54.168 52.037 0.176 0.000 0.647 246 A CB -0.798 18.140 19.000 -0.103 0.000 0.828 246 A HN 0.870 nan 8.150 nan 0.000 0.455 247 Q N -2.227 117.540 119.800 -0.054 0.000 2.297 247 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 247 Q C 0.908 176.652 176.000 -0.426 0.000 0.981 247 Q CA 1.644 57.272 55.803 -0.291 0.000 0.876 247 Q CB -0.197 28.223 28.738 -0.530 0.000 0.921 247 Q HN 0.916 nan 8.270 nan 0.000 0.446 248 Y N -1.774 118.641 120.300 0.193 0.000 2.481 248 Y HA 0.220 4.770 4.550 -0.000 0.000 0.247 248 Y C 0.221 176.286 175.900 0.275 0.000 1.151 248 Y CA -0.628 57.620 58.100 0.246 0.000 1.238 248 Y CB 0.709 39.272 38.460 0.171 0.000 1.179 248 Y HN -0.213 nan 8.280 nan 0.000 0.524 249 V N 2.199 122.247 119.914 0.223 0.000 2.655 249 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 249 V C 0.673 176.587 176.094 -0.300 0.000 1.044 249 V CA -0.414 61.890 62.300 0.006 0.000 1.095 249 V CB 0.705 32.501 31.823 -0.045 0.000 0.952 249 V HN 0.424 nan 8.190 nan 0.000 0.485 250 S N 5.516 120.896 115.700 -0.534 0.000 2.632 250 S HA 0.366 4.836 4.470 -0.000 0.000 0.267 250 S C -1.863 172.180 174.600 -0.928 0.000 1.276 250 S CA -1.225 56.263 58.200 -1.185 0.000 0.998 250 S CB 1.280 64.052 63.200 -0.712 0.000 0.953 250 S HN 0.518 nan 8.310 nan 0.000 0.547 251 P HA -0.136 nan 4.420 nan 0.000 0.217 251 P C 1.636 178.674 177.300 -0.436 0.000 1.150 251 P CA 1.158 63.862 63.100 -0.660 0.000 0.832 251 P CB -0.051 31.294 31.700 -0.592 0.000 0.787 252 E N 0.322 120.293 120.200 -0.381 0.000 2.153 252 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 252 E C 1.913 178.369 176.600 -0.239 0.000 0.988 252 E CA 1.132 57.383 56.400 -0.249 0.000 0.811 252 E CB -1.352 28.239 29.700 -0.182 0.000 0.746 252 E HN 0.287 nan 8.360 nan 0.000 0.466 253 L N 0.288 121.339 121.223 -0.287 0.000 2.201 253 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 253 L C 2.533 179.213 176.870 -0.318 0.000 1.105 253 L CA 0.650 55.330 54.840 -0.266 0.000 0.775 253 L CB -0.145 41.749 42.059 -0.275 0.000 0.913 253 L HN 0.095 nan 8.230 nan 0.000 0.440 254 L N -1.443 119.554 121.223 -0.378 0.000 2.446 254 L HA -0.025 4.314 4.340 -0.000 0.000 0.219 254 L C 2.399 179.107 176.870 -0.270 0.000 1.116 254 L CA 1.042 55.640 54.840 -0.403 0.000 0.844 254 L CB -0.358 41.413 42.059 -0.479 0.000 0.970 254 L HN 0.386 nan 8.230 nan 0.000 0.457 255 T N -4.162 110.256 114.554 -0.228 0.000 3.087 255 T HA 0.042 4.392 4.350 -0.000 0.000 0.237 255 T C 1.500 176.123 174.700 -0.129 0.000 0.990 255 T CA 0.117 62.119 62.100 -0.163 0.000 1.160 255 T CB 0.005 68.782 68.868 -0.151 0.000 0.923 255 T HN 0.120 nan 8.240 nan 0.000 0.442 256 E N 1.150 121.273 120.200 -0.129 0.000 2.452 256 E HA 0.331 4.681 4.350 -0.000 0.000 0.197 256 E C 0.520 177.065 176.600 -0.092 0.000 1.022 256 E CA 0.380 56.721 56.400 -0.098 0.000 0.890 256 E CB 0.124 29.771 29.700 -0.087 0.000 0.918 256 E HN 0.644 nan 8.360 nan 0.000 0.496 257 K N 0.910 121.241 120.400 -0.115 0.000 3.974 257 K HA -0.169 4.151 4.320 -0.000 0.000 0.280 257 K C -0.285 176.274 176.600 -0.069 0.000 0.949 257 K CA 0.942 57.170 56.287 -0.099 0.000 0.817 257 K CB -2.606 29.846 32.500 -0.080 0.000 1.535 257 K HN 0.162 nan 8.250 nan 0.000 0.444 258 S N -1.235 114.422 115.700 -0.071 0.000 2.535 258 S HA 0.822 5.292 4.470 -0.000 0.000 0.272 258 S C -0.623 173.955 174.600 -0.037 0.000 1.149 258 S CA 0.205 58.378 58.200 -0.045 0.000 0.888 258 S CB 1.632 64.805 63.200 -0.046 0.000 1.110 258 S HN 1.994 nan 8.310 nan 0.000 0.463 259 A N 2.420 125.235 122.820 -0.009 0.000 2.289 259 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 259 A C 0.109 177.692 177.584 -0.002 0.000 1.208 259 A CA -0.451 51.593 52.037 0.012 0.000 0.845 259 A CB -0.051 18.979 19.000 0.051 0.000 1.125 259 A HN 1.141 nan 8.150 nan 0.000 0.517 260 C N 2.171 121.469 119.300 -0.003 0.000 3.171 260 C HA 0.556 5.016 4.460 -0.000 0.000 0.308 260 C C 1.383 176.353 174.990 -0.033 0.000 1.334 260 C CA -0.688 58.315 59.018 -0.025 0.000 1.473 260 C CB 1.163 28.885 27.740 -0.030 0.000 1.866 260 C HN 1.029 nan 8.230 nan 0.000 0.465 261 K N 1.181 121.512 120.400 -0.116 0.000 2.209 261 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 261 K C 2.057 178.643 176.600 -0.023 0.000 1.048 261 K CA 1.837 57.968 56.287 -0.261 0.000 0.940 261 K CB -0.044 32.145 32.500 -0.520 0.000 0.729 261 K HN 0.824 nan 8.250 nan 0.000 0.451 262 S N 0.475 116.182 115.700 0.011 0.000 2.400 262 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 262 S C 2.024 176.714 174.600 0.149 0.000 1.025 262 S CA 1.587 59.835 58.200 0.080 0.000 0.993 262 S CB -0.253 62.975 63.200 0.046 0.000 0.808 262 S HN 0.091 nan 8.310 nan 0.000 0.478 263 S N 1.979 117.749 115.700 0.116 0.000 2.383 263 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 263 S C 1.512 176.266 174.600 0.257 0.000 1.026 263 S CA 1.239 59.528 58.200 0.148 0.000 0.981 263 S CB -0.520 62.729 63.200 0.081 0.000 0.818 263 S HN 0.559 nan 8.310 nan 0.000 0.472 264 D N 1.509 122.074 120.400 0.275 0.000 2.144 264 D HA 0.010 4.650 4.640 -0.000 0.000 0.200 264 D C 1.828 178.309 176.300 0.302 0.000 0.978 264 D CA 0.674 54.865 54.000 0.319 0.000 0.833 264 D CB -0.292 40.788 40.800 0.466 0.000 0.961 264 D HN 0.314 nan 8.370 nan 0.000 0.470 265 L N -0.071 121.338 121.223 0.310 0.000 2.141 265 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 265 L C 2.467 179.479 176.870 0.237 0.000 1.094 265 L CA 0.642 55.631 54.840 0.248 0.000 0.763 265 L CB -0.249 41.928 42.059 0.196 0.000 0.908 265 L HN 0.242 nan 8.230 nan 0.000 0.437 266 W N 1.400 122.759 121.300 0.098 0.000 2.379 266 W HA -0.198 4.462 4.660 -0.000 0.000 0.307 266 W C 2.402 178.987 176.519 0.110 0.000 1.200 266 W CA 1.711 59.103 57.345 0.078 0.000 1.297 266 W CB -0.155 29.332 29.460 0.044 0.000 1.140 266 W HN 0.156 nan 8.180 nan 0.000 0.507 267 A N 1.290 124.341 122.820 0.386 0.000 1.908 267 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 267 A C 2.023 179.702 177.584 0.160 0.000 1.181 267 A CA 1.970 54.194 52.037 0.311 0.000 0.627 267 A CB -1.256 17.905 19.000 0.267 0.000 0.818 267 A HN 0.382 nan 8.150 nan 0.000 0.445 268 L N 0.176 121.478 121.223 0.132 0.000 2.042 268 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 268 L C 2.343 179.251 176.870 0.065 0.000 1.076 268 L CA 2.500 57.403 54.840 0.105 0.000 0.749 268 L CB -1.073 41.072 42.059 0.143 0.000 0.893 268 L HN 0.279 nan 8.230 nan 0.000 0.432 269 G N -1.236 107.555 108.800 -0.015 0.000 2.418 269 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 269 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 269 G C 1.560 176.386 174.900 -0.123 0.000 1.158 269 G CA 1.009 46.047 45.100 -0.103 0.000 0.771 269 G HN 0.555 nan 8.290 nan 0.000 0.545 270 C N 0.259 119.458 119.300 -0.168 0.000 2.429 270 C HA 0.062 4.522 4.460 -0.000 0.000 0.277 270 C C 2.838 177.897 174.990 0.115 0.000 1.262 270 C CA 0.449 59.407 59.018 -0.100 0.000 1.733 270 C CB -0.950 26.810 27.740 0.033 0.000 2.010 270 C HN 0.475 nan 8.230 nan 0.000 0.483 271 I N 0.617 121.279 120.570 0.154 0.000 2.252 271 I HA -0.184 3.985 4.170 -0.000 0.000 0.245 271 I C 2.273 178.444 176.117 0.091 0.000 1.102 271 I CA 1.618 62.993 61.300 0.125 0.000 1.385 271 I CB -0.340 37.691 38.000 0.051 0.000 1.064 271 I HN 0.299 nan 8.210 nan 0.000 0.414 272 I N -0.318 120.316 120.570 0.106 0.000 2.226 272 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 272 I C 2.617 178.820 176.117 0.145 0.000 1.100 272 I CA 1.567 62.932 61.300 0.108 0.000 1.374 272 I CB -0.484 37.579 38.000 0.105 0.000 1.057 272 I HN 0.207 nan 8.210 nan 0.000 0.413 273 Y N 1.556 121.909 120.300 0.089 0.000 2.128 273 Y HA -0.366 4.183 4.550 -0.000 0.000 0.284 273 Y C 2.738 178.685 175.900 0.077 0.000 1.154 273 Y CA 2.206 60.425 58.100 0.198 0.000 1.149 273 Y CB -0.442 37.984 38.460 -0.057 0.000 0.976 273 Y HN 0.178 nan 8.280 nan 0.000 0.505 274 Q N -0.063 119.887 119.800 0.249 0.000 2.124 274 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 274 Q C 2.112 178.046 176.000 -0.109 0.000 0.977 274 Q CA 1.951 57.815 55.803 0.103 0.000 0.850 274 Q CB -0.248 28.563 28.738 0.122 0.000 0.901 274 Q HN 0.648 nan 8.270 nan 0.000 0.429 275 L N -0.486 120.631 121.223 -0.176 0.000 2.093 275 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 275 L C 2.304 179.005 176.870 -0.282 0.000 1.085 275 L CA 0.665 55.272 54.840 -0.389 0.000 0.755 275 L CB -0.259 41.603 42.059 -0.328 0.000 0.904 275 L HN 0.141 nan 8.230 nan 0.000 0.435 276 V N -0.282 119.457 119.914 -0.292 0.000 2.407 276 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 276 V C 2.462 178.247 176.094 -0.514 0.000 1.041 276 V CA 1.699 63.695 62.300 -0.507 0.000 1.040 276 V CB -0.497 30.611 31.823 -1.192 0.000 0.671 276 V HN 0.436 nan 8.190 nan 0.000 0.455 277 A N -1.084 121.474 122.820 -0.436 0.000 2.147 277 A HA 0.422 4.742 4.320 -0.000 0.000 0.211 277 A C 2.053 179.544 177.584 -0.154 0.000 1.160 277 A CA 1.222 53.074 52.037 -0.309 0.000 0.781 277 A CB -0.068 18.672 19.000 -0.433 0.000 0.842 277 A HN 1.089 nan 8.150 nan 0.000 0.475 278 G N -1.796 106.926 108.800 -0.130 0.000 2.217 278 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 278 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 278 G C 0.041 174.929 174.900 -0.021 0.000 0.990 278 G CA 0.420 45.477 45.100 -0.071 0.000 0.627 278 G HN 0.590 nan 8.290 nan 0.000 0.522 279 L N 0.879 122.117 121.223 0.025 0.000 2.469 279 L HA 0.537 4.877 4.340 -0.000 0.000 0.256 279 L C -2.289 174.669 176.870 0.147 0.000 1.006 279 L CA -2.473 52.408 54.840 0.067 0.000 0.832 279 L CB 2.787 44.880 42.059 0.057 0.000 1.421 279 L HN -0.113 nan 8.230 nan 0.000 0.410 280 P HA 0.142 nan 4.420 nan 0.000 0.272 280 P C -2.375 174.765 177.300 -0.267 0.000 1.240 280 P CA -1.210 61.862 63.100 -0.047 0.000 0.791 280 P CB 0.407 31.996 31.700 -0.186 0.000 0.978 281 P HA -0.044 nan 4.420 nan 0.000 0.217 281 P C 0.009 176.651 177.300 -1.096 0.000 1.151 281 P CA 1.332 63.550 63.100 -1.470 0.000 0.828 281 P CB 0.068 30.360 31.700 -2.347 0.000 0.788 282 F N 1.217 120.944 119.950 -0.373 0.000 2.361 282 F HA 0.440 4.967 4.527 -0.000 0.000 0.364 282 F C 1.039 176.730 175.800 -0.182 0.000 1.117 282 F CA -0.588 57.282 58.000 -0.217 0.000 1.071 282 F CB 1.069 39.971 39.000 -0.163 0.000 1.188 282 F HN -0.322 nan 8.300 nan 0.000 0.464 283 R N 2.364 122.853 120.500 -0.019 0.000 2.673 283 R HA 0.951 5.291 4.340 -0.000 0.000 0.281 283 R C -1.071 175.215 176.300 -0.024 0.000 0.991 283 R CA -1.185 54.892 56.100 -0.038 0.000 0.896 283 R CB 2.471 32.740 30.300 -0.051 0.000 1.201 283 R HN 0.719 nan 8.270 nan 0.000 0.457 284 A N 0.344 123.142 122.820 -0.037 0.000 2.536 284 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 284 A C 0.520 178.080 177.584 -0.039 0.000 1.119 284 A CA -0.247 51.770 52.037 -0.033 0.000 0.654 284 A CB 0.726 19.703 19.000 -0.038 0.000 1.291 284 A HN 0.719 nan 8.150 nan 0.000 0.439 285 G N -0.342 108.442 108.800 -0.026 0.000 2.471 285 G HA2 0.230 4.190 3.960 -0.000 0.000 0.219 285 G HA3 0.230 4.190 3.960 -0.000 0.000 0.219 285 G C 0.350 175.230 174.900 -0.033 0.000 1.125 285 G CA 1.492 46.578 45.100 -0.023 0.000 0.775 285 G HN 1.454 nan 8.290 nan 0.000 0.548 286 N N -2.701 115.968 118.700 -0.051 0.000 2.934 286 N HA 0.204 4.943 4.740 -0.000 0.000 0.253 286 N C 0.268 175.683 175.510 -0.158 0.000 1.466 286 N CA -0.662 52.345 53.050 -0.071 0.000 0.858 286 N CB 0.740 39.212 38.487 -0.026 0.000 1.459 286 N HN -0.095 nan 8.380 nan 0.000 0.532 287 E N -1.010 119.054 120.200 -0.227 0.000 2.058 287 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 287 E C 0.856 177.039 176.600 -0.695 0.000 0.997 287 E CA 1.354 57.429 56.400 -0.542 0.000 0.801 287 E CB -0.288 29.116 29.700 -0.494 0.000 0.746 287 E HN 0.547 nan 8.360 nan 0.000 0.450 288 Y N 1.253 121.343 120.300 -0.350 0.000 2.151 288 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 288 Y C 1.904 177.730 175.900 -0.123 0.000 1.166 288 Y CA 1.540 59.552 58.100 -0.147 0.000 1.163 288 Y CB -0.180 38.256 38.460 -0.042 0.000 0.974 288 Y HN -0.018 nan 8.280 nan 0.000 0.511 289 L N -0.605 120.548 121.223 -0.116 0.000 2.141 289 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 289 L C 2.335 179.097 176.870 -0.180 0.000 1.094 289 L CA 1.061 55.827 54.840 -0.123 0.000 0.763 289 L CB -0.426 41.625 42.059 -0.013 0.000 0.908 289 L HN 0.299 nan 8.230 nan 0.000 0.437 290 I N -1.133 119.283 120.570 -0.257 0.000 2.233 290 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 290 I C 2.308 178.332 176.117 -0.154 0.000 1.093 290 I CA 1.098 62.274 61.300 -0.207 0.000 1.380 290 I CB -0.245 37.581 38.000 -0.290 0.000 1.067 290 I HN 0.078 nan 8.210 nan 0.000 0.413 291 F N 0.999 120.812 119.950 -0.229 0.000 2.161 291 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 291 F C 2.678 178.281 175.800 -0.329 0.000 1.089 291 F CA 1.296 59.121 58.000 -0.291 0.000 1.282 291 F CB -1.243 37.585 39.000 -0.286 0.000 1.010 291 F HN 0.172 nan 8.300 nan 0.000 0.485 292 Q N 0.451 120.131 119.800 -0.200 0.000 2.084 292 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 292 Q C 2.142 178.074 176.000 -0.113 0.000 0.978 292 Q CA 1.686 57.357 55.803 -0.220 0.000 0.844 292 Q CB -0.013 28.543 28.738 -0.303 0.000 0.898 292 Q HN 0.348 nan 8.270 nan 0.000 0.426 293 K N -0.037 120.322 120.400 -0.069 0.000 2.097 293 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 293 K C 2.054 178.615 176.600 -0.065 0.000 1.050 293 K CA 1.128 57.436 56.287 0.034 0.000 0.938 293 K CB -0.049 32.554 32.500 0.173 0.000 0.718 293 K HN 0.259 nan 8.250 nan 0.000 0.442 294 I N 1.717 122.094 120.570 -0.322 0.000 2.142 294 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 294 I C 2.344 178.254 176.117 -0.345 0.000 1.078 294 I CA 1.330 62.236 61.300 -0.656 0.000 1.343 294 I CB -0.406 37.243 38.000 -0.584 0.000 1.046 294 I HN 0.188 nan 8.210 nan 0.000 0.405 295 I N -1.215 119.209 120.570 -0.243 0.000 2.614 295 I HA -0.198 3.971 4.170 -0.000 0.000 0.258 295 I C 1.671 177.736 176.117 -0.086 0.000 1.189 295 I CA 1.531 62.720 61.300 -0.185 0.000 1.462 295 I CB -0.454 37.445 38.000 -0.168 0.000 1.092 295 I HN 0.109 nan 8.210 nan 0.000 0.442 296 K N 0.978 121.354 120.400 -0.040 0.000 2.387 296 K HA 0.269 4.589 4.320 -0.000 0.000 0.198 296 K C 0.381 177.044 176.600 0.104 0.000 1.022 296 K CA -0.341 55.960 56.287 0.023 0.000 1.128 296 K CB 0.419 32.932 32.500 0.022 0.000 0.853 296 K HN 0.130 nan 8.250 nan 0.000 0.523 297 L N 2.162 123.483 121.223 0.162 0.000 3.660 297 L HA -0.222 4.118 4.340 -0.000 0.000 0.440 297 L C -0.453 176.683 176.870 0.443 0.000 1.262 297 L CA 0.931 56.003 54.840 0.387 0.000 0.837 297 L CB -1.259 40.998 42.059 0.331 0.000 1.689 297 L HN 0.281 nan 8.230 nan 0.000 0.890 298 E N 1.282 121.737 120.200 0.426 0.000 1.936 298 E HA 0.447 4.796 4.350 -0.000 0.000 0.267 298 E C -0.550 176.226 176.600 0.294 0.000 1.076 298 E CA -0.319 56.246 56.400 0.275 0.000 0.870 298 E CB 0.279 30.076 29.700 0.161 0.000 1.093 298 E HN 0.456 nan 8.360 nan 0.000 0.411 299 Y N 0.897 121.134 120.300 -0.104 0.000 2.689 299 Y HA 0.544 5.093 4.550 -0.000 0.000 0.333 299 Y C -1.974 173.720 175.900 -0.344 0.000 1.208 299 Y CA -1.525 56.340 58.100 -0.392 0.000 1.055 299 Y CB 0.884 38.762 38.460 -0.970 0.000 1.304 299 Y HN 0.259 nan 8.280 nan 0.000 0.455 300 D N 0.043 120.109 120.400 -0.557 0.000 2.583 300 D HA 0.471 5.111 4.640 -0.000 0.000 0.248 300 D C -1.812 174.281 176.300 -0.345 0.000 1.209 300 D CA -0.580 53.084 54.000 -0.560 0.000 0.848 300 D CB 1.396 42.048 40.800 -0.247 0.000 1.431 300 D HN 0.380 nan 8.370 nan 0.000 0.436 301 F N 0.635 120.466 119.950 -0.200 0.000 2.394 301 F HA 0.433 4.960 4.527 -0.000 0.000 0.340 301 F C -1.502 174.242 175.800 -0.093 0.000 1.105 301 F CA -1.342 56.550 58.000 -0.179 0.000 1.124 301 F CB 0.823 39.566 39.000 -0.430 0.000 1.145 301 F HN 0.108 nan 8.300 nan 0.000 0.505 302 P HA 0.119 nan 4.420 nan 0.000 0.274 302 P C -0.771 176.581 177.300 0.087 0.000 1.256 302 P CA -0.434 62.718 63.100 0.086 0.000 0.795 302 P CB 0.763 32.494 31.700 0.051 0.000 1.038 303 E N 0.149 120.370 120.200 0.035 0.000 2.398 303 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 303 E C 0.989 177.588 176.600 -0.001 0.000 1.046 303 E CA 1.410 57.821 56.400 0.017 0.000 0.908 303 E CB -0.223 29.479 29.700 0.002 0.000 0.963 303 E HN 0.578 nan 8.360 nan 0.000 0.431 304 K N 2.022 122.419 120.400 -0.005 0.000 3.500 304 K HA -0.236 4.084 4.320 -0.000 0.000 0.313 304 K C 0.202 176.715 176.600 -0.145 0.000 1.338 304 K CA 1.142 57.402 56.287 -0.045 0.000 0.963 304 K CB -2.680 29.783 32.500 -0.062 0.000 1.267 304 K HN 0.444 nan 8.250 nan 0.000 0.448 305 F N 1.949 121.742 119.950 -0.261 0.000 2.571 305 F HA 0.513 5.040 4.527 -0.000 0.000 0.384 305 F C 0.472 176.078 175.800 -0.323 0.000 1.058 305 F CA -1.031 56.732 58.000 -0.395 0.000 1.200 305 F CB -0.067 38.807 39.000 -0.209 0.000 1.077 305 F HN 0.240 nan 8.300 nan 0.000 0.558 306 F N 8.140 128.046 119.950 -0.072 0.000 2.548 306 F HA -0.011 4.516 4.527 -0.000 0.000 0.403 306 F C -1.269 174.589 175.800 0.097 0.000 1.004 306 F CA -1.563 56.442 58.000 0.009 0.000 1.177 306 F CB -0.660 38.325 39.000 -0.025 0.000 0.974 306 F HN 0.455 nan 8.300 nan 0.000 0.541 307 P HA -0.220 nan 4.420 nan 0.000 0.216 307 P C 1.320 178.681 177.300 0.102 0.000 1.157 307 P CA 2.070 65.232 63.100 0.103 0.000 0.880 307 P CB 0.154 31.903 31.700 0.082 0.000 0.791 308 K N -0.906 119.605 120.400 0.185 0.000 2.148 308 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 308 K C 2.142 178.803 176.600 0.101 0.000 1.050 308 K CA 1.260 57.691 56.287 0.240 0.000 0.942 308 K CB -0.525 32.190 32.500 0.358 0.000 0.724 308 K HN 0.040 nan 8.250 nan 0.000 0.446 309 A N 1.492 124.243 122.820 -0.115 0.000 1.898 309 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 309 A C 2.076 179.648 177.584 -0.020 0.000 1.181 309 A CA 1.334 53.067 52.037 -0.506 0.000 0.620 309 A CB -0.407 18.286 19.000 -0.511 0.000 0.819 309 A HN 0.235 nan 8.150 nan 0.000 0.442 310 R N -0.037 120.510 120.500 0.078 0.000 2.081 310 R HA -0.215 4.124 4.340 -0.000 0.000 0.235 310 R C 1.854 177.969 176.300 -0.308 0.000 1.131 310 R CA 2.129 57.976 56.100 -0.421 0.000 0.960 310 R CB -0.517 29.282 30.300 -0.836 0.000 0.856 310 R HN 0.549 nan 8.270 nan 0.000 0.436 311 D N -0.184 120.138 120.400 -0.129 0.000 2.104 311 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 311 D C 1.922 178.223 176.300 0.002 0.000 0.994 311 D CA 1.212 55.211 54.000 -0.001 0.000 0.830 311 D CB -0.023 40.870 40.800 0.155 0.000 0.959 311 D HN 0.224 nan 8.370 nan 0.000 0.452 312 L N 0.036 121.143 121.223 -0.193 0.000 2.017 312 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 312 L C 2.209 178.996 176.870 -0.139 0.000 1.073 312 L CA 1.419 55.984 54.840 -0.458 0.000 0.745 312 L CB -0.649 40.979 42.059 -0.718 0.000 0.894 312 L HN 0.059 nan 8.230 nan 0.000 0.432 313 V N -0.089 119.806 119.914 -0.032 0.000 2.343 313 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 313 V C 2.471 178.637 176.094 0.119 0.000 1.051 313 V CA 2.058 64.409 62.300 0.086 0.000 1.036 313 V CB -0.741 31.259 31.823 0.295 0.000 0.654 313 V HN 0.526 nan 8.190 nan 0.000 0.451 314 E N -0.195 120.103 120.200 0.163 0.000 2.265 314 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 314 E C 1.965 178.630 176.600 0.109 0.000 0.996 314 E CA 0.843 57.349 56.400 0.177 0.000 0.832 314 E CB -0.103 29.666 29.700 0.116 0.000 0.756 314 E HN 0.567 nan 8.360 nan 0.000 0.491 315 K N -0.064 120.378 120.400 0.071 0.000 2.444 315 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 315 K C 1.519 178.158 176.600 0.065 0.000 1.024 315 K CA 0.147 56.479 56.287 0.075 0.000 1.077 315 K CB 0.467 33.021 32.500 0.090 0.000 0.833 315 K HN 0.085 nan 8.250 nan 0.000 0.517 316 L N -0.104 121.141 121.223 0.036 0.000 2.445 316 L HA 0.147 4.486 4.340 -0.000 0.000 0.207 316 L C 0.585 177.448 176.870 -0.012 0.000 1.053 316 L CA 0.080 54.934 54.840 0.024 0.000 0.841 316 L CB 0.278 42.330 42.059 -0.011 0.000 1.074 316 L HN 0.027 nan 8.230 nan 0.000 0.479 317 L N 2.245 123.381 121.223 -0.144 0.000 2.399 317 L HA 0.220 4.560 4.340 -0.000 0.000 0.257 317 L C -0.954 175.986 176.870 0.117 0.000 1.236 317 L CA -0.260 54.362 54.840 -0.364 0.000 1.144 317 L CB -0.006 41.666 42.059 -0.644 0.000 1.379 317 L HN -0.069 nan 8.230 nan 0.000 0.414 318 V N 2.609 122.712 119.914 0.315 0.000 2.487 318 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 318 V C 1.156 177.456 176.094 0.342 0.000 1.028 318 V CA -0.574 61.896 62.300 0.284 0.000 0.860 318 V CB 2.285 34.216 31.823 0.179 0.000 0.991 318 V HN 0.562 nan 8.190 nan 0.000 0.427 319 L N 1.255 122.628 121.223 0.250 0.000 2.042 319 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 319 L C 1.285 178.181 176.870 0.043 0.000 1.076 319 L CA 1.315 56.222 54.840 0.112 0.000 0.749 319 L CB -0.089 42.005 42.059 0.060 0.000 0.893 319 L HN 0.716 nan 8.230 nan 0.000 0.432 320 D N 0.547 120.984 120.400 0.062 0.000 2.348 320 D HA 0.125 4.764 4.640 -0.000 0.000 0.259 320 D C 1.016 177.345 176.300 0.048 0.000 1.296 320 D CA 0.463 54.484 54.000 0.034 0.000 0.931 320 D CB 1.570 42.391 40.800 0.036 0.000 1.067 320 D HN 0.147 nan 8.370 nan 0.000 0.503 321 A N 3.189 126.021 122.820 0.020 0.000 1.986 321 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 321 A C 2.024 179.629 177.584 0.035 0.000 1.171 321 A CA 2.166 54.222 52.037 0.031 0.000 0.640 321 A CB -0.738 18.255 19.000 -0.012 0.000 0.811 321 A HN 0.655 nan 8.150 nan 0.000 0.451 322 T N -2.962 111.605 114.554 0.021 0.000 3.160 322 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 322 T C 1.082 175.798 174.700 0.027 0.000 1.147 322 T CA 1.059 63.169 62.100 0.017 0.000 1.064 322 T CB -0.170 68.702 68.868 0.008 0.000 0.949 322 T HN 0.506 nan 8.240 nan 0.000 0.526 323 K N 0.750 121.175 120.400 0.043 0.000 2.440 323 K HA 0.245 4.565 4.320 -0.000 0.000 0.206 323 K C 0.191 176.828 176.600 0.062 0.000 1.025 323 K CA -0.290 56.026 56.287 0.049 0.000 1.135 323 K CB 0.713 33.245 32.500 0.052 0.000 0.856 323 K HN 0.350 nan 8.250 nan 0.000 0.502 324 R N 1.189 121.729 120.500 0.067 0.000 2.357 324 R HA 0.183 4.523 4.340 -0.000 0.000 0.296 324 R C -0.170 176.154 176.300 0.041 0.000 1.052 324 R CA -0.866 55.280 56.100 0.077 0.000 0.988 324 R CB 0.613 30.980 30.300 0.110 0.000 1.025 324 R HN -0.088 nan 8.270 nan 0.000 0.469 325 L N 2.208 123.458 121.223 0.045 0.000 2.540 325 L HA 0.040 4.380 4.340 -0.000 0.000 0.276 325 L C 1.293 178.131 176.870 -0.053 0.000 1.212 325 L CA 2.016 56.869 54.840 0.022 0.000 0.893 325 L CB 0.550 42.651 42.059 0.069 0.000 1.138 325 L HN 0.985 nan 8.230 nan 0.000 0.491 326 G N 1.926 110.636 108.800 -0.150 0.000 2.284 326 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 326 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 326 G C 0.498 175.220 174.900 -0.298 0.000 1.009 326 G CA -0.091 44.767 45.100 -0.404 0.000 0.625 326 G HN 0.769 nan 8.290 nan 0.000 0.501 327 C N 1.659 120.889 119.300 -0.116 0.000 2.657 327 C HA 0.587 5.047 4.460 -0.000 0.000 0.404 327 C C 2.254 177.219 174.990 -0.042 0.000 1.291 327 C CA 0.829 59.814 59.018 -0.055 0.000 2.218 327 C CB 0.783 28.515 27.740 -0.015 0.000 2.687 327 C HN 0.872 nan 8.230 nan 0.000 0.634 328 E N 0.843 121.032 120.200 -0.018 0.000 2.160 328 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 328 E C 1.506 178.105 176.600 -0.002 0.000 0.991 328 E CA 1.941 58.340 56.400 -0.002 0.000 0.810 328 E CB -0.504 29.199 29.700 0.005 0.000 0.742 328 E HN 0.888 nan 8.360 nan 0.000 0.466 329 E N -0.542 119.656 120.200 -0.003 0.000 2.268 329 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 329 E C 1.509 178.112 176.600 0.005 0.000 0.995 329 E CA 0.974 57.375 56.400 0.002 0.000 0.836 329 E CB 0.188 29.890 29.700 0.004 0.000 0.763 329 E HN 0.426 nan 8.360 nan 0.000 0.491 330 M N 0.413 120.013 119.600 0.000 0.000 2.475 330 M HA 0.114 4.594 4.480 -0.000 0.000 0.261 330 M C -0.417 175.883 176.300 0.000 0.000 1.177 330 M CA 0.313 55.616 55.300 0.005 0.000 0.979 330 M CB 0.300 32.904 32.600 0.007 0.000 1.482 330 M HN -0.096 nan 8.290 nan 0.000 0.484 331 E N -0.412 119.788 120.200 -0.000 0.000 2.957 331 E HA -0.136 4.214 4.350 -0.000 0.000 0.287 331 E C 0.715 177.315 176.600 -0.001 0.000 0.976 331 E CA 0.900 57.303 56.400 0.005 0.000 0.907 331 E CB -2.448 27.259 29.700 0.012 0.000 1.456 331 E HN 0.731 nan 8.360 nan 0.000 0.421 332 G N -0.386 108.399 108.800 -0.026 0.000 2.642 332 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.231 332 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.231 332 G C 0.397 175.224 174.900 -0.123 0.000 1.338 332 G CA 0.124 45.200 45.100 -0.041 0.000 0.883 332 G HN 0.111 nan 8.290 nan 0.000 0.570 333 Y N 1.694 121.990 120.300 -0.007 0.000 2.421 333 Y HA 0.099 4.649 4.550 -0.000 0.000 0.292 333 Y C 2.964 178.794 175.900 -0.118 0.000 1.136 333 Y CA 2.141 60.204 58.100 -0.062 0.000 1.255 333 Y CB -0.427 37.979 38.460 -0.090 0.000 0.991 333 Y HN 0.728 nan 8.280 nan 0.000 0.552 334 G N 0.831 109.647 108.800 0.026 0.000 2.480 334 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 334 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 334 G C -0.532 174.363 174.900 -0.009 0.000 1.200 334 G CA 0.899 45.986 45.100 -0.020 0.000 0.782 334 G HN 0.271 nan 8.290 nan 0.000 0.554 335 P HA -0.041 nan 4.420 nan 0.000 0.218 335 P C 1.969 179.333 177.300 0.107 0.000 1.149 335 P CA 0.441 63.574 63.100 0.056 0.000 0.817 335 P CB -0.044 31.682 31.700 0.044 0.000 0.785 336 L N 0.264 121.524 121.223 0.061 0.000 2.027 336 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 336 L C 1.843 178.861 176.870 0.248 0.000 1.074 336 L CA 2.039 56.967 54.840 0.145 0.000 0.745 336 L CB -1.146 40.924 42.059 0.018 0.000 0.898 336 L HN -0.203 nan 8.230 nan 0.000 0.433 337 K N -0.420 119.949 120.400 -0.052 0.000 2.211 337 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 337 K C 1.779 178.522 176.600 0.237 0.000 1.050 337 K CA 0.997 57.095 56.287 -0.315 0.000 0.945 337 K CB -0.278 31.514 32.500 -1.181 0.000 0.732 337 K HN 0.459 nan 8.250 nan 0.000 0.451 338 A N 0.868 123.815 122.820 0.212 0.000 2.238 338 A HA -0.055 4.265 4.320 -0.000 0.000 0.208 338 A C 0.365 178.139 177.584 0.317 0.000 1.177 338 A CA -0.060 52.130 52.037 0.255 0.000 0.804 338 A CB -0.495 18.587 19.000 0.136 0.000 0.823 338 A HN 0.272 nan 8.150 nan 0.000 0.482 339 H N 0.689 119.979 119.070 0.366 0.000 2.972 339 H HA 0.039 4.594 4.556 -0.000 0.000 0.343 339 H C -1.709 173.768 175.328 0.248 0.000 1.054 339 H CA -0.838 55.380 56.048 0.284 0.000 1.412 339 H CB 0.990 30.926 29.762 0.291 0.000 1.385 339 H HN 0.016 nan 8.280 nan 0.000 0.600 340 P HA -0.194 nan 4.420 nan 0.000 0.217 340 P C 1.370 178.760 177.300 0.151 0.000 1.148 340 P CA 1.052 64.134 63.100 -0.030 0.000 0.828 340 P CB -0.191 31.423 31.700 -0.144 0.000 0.783 341 F N -0.780 119.282 119.950 0.187 0.000 2.250 341 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 341 F C 1.292 177.022 175.800 -0.116 0.000 1.077 341 F CA 1.282 59.261 58.000 -0.035 0.000 1.348 341 F CB -0.533 38.327 39.000 -0.234 0.000 1.040 341 F HN -0.180 nan 8.300 nan 0.000 0.509 342 F N 0.197 120.251 119.950 0.174 0.000 2.660 342 F HA 0.175 4.702 4.527 -0.000 0.000 0.302 342 F C 1.985 177.811 175.800 0.042 0.000 1.103 342 F CA -0.084 57.947 58.000 0.052 0.000 1.340 342 F CB -1.162 38.089 39.000 0.417 0.000 1.048 342 F HN 0.050 nan 8.300 nan 0.000 0.551 343 E N 0.945 121.247 120.200 0.170 0.000 2.136 343 E HA -0.279 4.070 4.350 -0.000 0.000 0.202 343 E C 1.992 178.630 176.600 0.064 0.000 1.019 343 E CA 2.051 58.523 56.400 0.121 0.000 0.819 343 E CB 0.010 29.746 29.700 0.060 0.000 0.739 343 E HN 0.367 nan 8.360 nan 0.000 0.458 344 S N -0.484 115.211 115.700 -0.009 0.000 2.593 344 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 344 S C 0.545 175.096 174.600 -0.082 0.000 0.966 344 S CA -0.332 57.843 58.200 -0.041 0.000 0.914 344 S CB 0.374 63.533 63.200 -0.069 0.000 0.776 344 S HN 0.035 nan 8.310 nan 0.000 0.523 345 V N 2.760 122.597 119.914 -0.130 0.000 2.555 345 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 345 V C 0.341 176.230 176.094 -0.342 0.000 1.044 345 V CA -0.005 62.084 62.300 -0.350 0.000 1.026 345 V CB 1.019 32.377 31.823 -0.775 0.000 0.981 345 V HN 0.366 nan 8.190 nan 0.000 0.480 346 T N 5.505 119.893 114.554 -0.276 0.000 2.832 346 T HA 0.176 4.526 4.350 -0.000 0.000 0.313 346 T C 0.472 175.090 174.700 -0.138 0.000 1.035 346 T CA -0.106 61.927 62.100 -0.112 0.000 0.950 346 T CB 0.258 69.109 68.868 -0.029 0.000 0.984 346 T HN 0.719 nan 8.240 nan 0.000 0.486 347 W N 1.517 122.828 121.300 0.019 0.000 2.467 347 W HA 0.035 4.695 4.660 -0.000 0.000 0.275 347 W C 2.496 179.032 176.519 0.028 0.000 1.239 347 W CA 0.912 58.263 57.345 0.010 0.000 1.266 347 W CB -0.199 29.259 29.460 -0.003 0.000 1.112 347 W HN 0.800 nan 8.180 nan 0.000 0.576 348 E N 1.419 121.759 120.200 0.234 0.000 2.204 348 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 348 E C 1.004 177.659 176.600 0.093 0.000 0.990 348 E CA 1.634 58.120 56.400 0.145 0.000 0.821 348 E CB -0.977 28.785 29.700 0.103 0.000 0.750 348 E HN 0.441 nan 8.360 nan 0.000 0.477 349 N N -0.730 118.019 118.700 0.082 0.000 2.598 349 N HA 0.184 4.923 4.740 -0.000 0.000 0.295 349 N C 0.735 176.299 175.510 0.091 0.000 1.729 349 N CA -0.134 52.949 53.050 0.055 0.000 0.877 349 N CB -0.642 37.864 38.487 0.031 0.000 1.405 349 N HN 0.298 nan 8.380 nan 0.000 0.491 350 L N 0.052 121.358 121.223 0.139 0.000 2.089 350 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 350 L C 2.480 179.567 176.870 0.362 0.000 1.079 350 L CA 1.672 56.648 54.840 0.226 0.000 0.758 350 L CB -0.604 41.584 42.059 0.214 0.000 0.891 350 L HN 0.517 nan 8.230 nan 0.000 0.433 351 H N -0.276 118.844 119.070 0.085 0.000 2.489 351 H HA -0.171 4.384 4.556 -0.000 0.000 0.293 351 H C 1.869 177.051 175.328 -0.244 0.000 1.066 351 H CA 1.219 57.136 56.048 -0.217 0.000 1.305 351 H CB 0.442 29.936 29.762 -0.447 0.000 1.386 351 H HN 0.380 nan 8.280 nan 0.000 0.551 352 Q N 0.393 120.130 119.800 -0.105 0.000 2.425 352 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 352 Q C 0.143 176.152 176.000 0.015 0.000 0.933 352 Q CA 0.083 55.817 55.803 -0.114 0.000 0.939 352 Q CB 0.593 29.296 28.738 -0.059 0.000 1.044 352 Q HN 0.518 nan 8.270 nan 0.000 0.513 353 Q N -0.186 119.704 119.800 0.151 0.000 2.306 353 Q HA 0.242 4.582 4.340 -0.000 0.000 0.241 353 Q C -0.561 175.522 176.000 0.138 0.000 0.948 353 Q CA -0.000 55.897 55.803 0.157 0.000 0.886 353 Q CB 1.144 30.027 28.738 0.241 0.000 1.227 353 Q HN -0.005 nan 8.270 nan 0.000 0.457 354 T N 3.983 118.507 114.554 -0.051 0.000 2.761 354 T HA 0.236 4.586 4.350 -0.000 0.000 0.296 354 T C -2.240 172.174 174.700 -0.476 0.000 0.934 354 T CA -1.206 60.794 62.100 -0.167 0.000 1.091 354 T CB 0.410 69.192 68.868 -0.142 0.000 0.896 354 T HN 0.315 nan 8.240 nan 0.000 0.515 355 P HA 0.173 nan 4.420 nan 0.000 0.269 355 P C -2.249 174.645 177.300 -0.677 0.000 1.209 355 P CA -1.174 61.242 63.100 -1.141 0.000 0.776 355 P CB -0.191 31.081 31.700 -0.714 0.000 0.876 356 P HA 0.112 nan 4.420 nan 0.000 0.271 356 P C -1.476 175.716 177.300 -0.179 0.000 1.216 356 P CA 0.084 62.987 63.100 -0.329 0.000 0.771 356 P CB 0.949 32.493 31.700 -0.260 0.000 0.864 357 K N 0.000 120.321 120.400 -0.132 0.000 2.780 357 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 357 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 357 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543