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 1uu8_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 XXXXXXXXNX FVGTAQYVSP ELLTEKSACK SSDLWALGCI DATA SEQUENCE IYQLVAGLPP FRAGNEYLIF QKIIKLEYDF PEKFFPKARD LVEKLLVLDA DATA SEQUENCE TKRLGCEEME GYGPLKAHPF FESVTWENLH QQTPPKL 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 0.000 177.312 177.300 0.019 0.000 1.155 72 P CA 0.000 63.109 63.100 0.014 0.000 0.800 72 P CB 0.000 31.706 31.700 0.011 0.000 0.726 73 Q N 1.383 121.198 119.800 0.025 0.000 2.199 73 Q HA 0.742 5.082 4.340 -0.000 0.000 0.232 73 Q C -2.107 173.911 176.000 0.029 0.000 0.969 73 Q CA -1.210 54.613 55.803 0.034 0.000 0.925 73 Q CB -0.786 27.980 28.738 0.046 0.000 1.198 73 Q HN 0.401 nan 8.270 nan 0.000 0.494 74 P HA 0.449 nan 4.420 nan 0.000 0.267 74 P C -0.041 177.260 177.300 0.002 0.000 1.200 74 P CA 0.288 63.397 63.100 0.015 0.000 0.772 74 P CB 0.143 31.857 31.700 0.022 0.000 0.855 75 R N 1.700 122.186 120.500 -0.023 0.000 2.619 75 R HA -0.025 4.315 4.340 -0.000 0.000 0.268 75 R C 0.530 176.802 176.300 -0.046 0.000 0.990 75 R CA 0.125 56.204 56.100 -0.035 0.000 1.092 75 R CB -0.863 29.402 30.300 -0.058 0.000 0.935 75 R HN 0.482 nan 8.270 nan 0.000 0.415 76 K N 1.788 122.173 120.400 -0.026 0.000 2.485 76 K HA 0.042 4.362 4.320 -0.000 0.000 0.277 76 K C -0.153 176.365 176.600 -0.138 0.000 0.990 76 K CA 0.689 56.968 56.287 -0.012 0.000 0.994 76 K CB 0.511 33.033 32.500 0.036 0.000 0.906 76 K HN 0.691 nan 8.250 nan 0.000 0.488 77 K N 2.923 123.184 120.400 -0.231 0.000 2.098 77 K HA 0.404 4.724 4.320 -0.000 0.000 0.244 77 K C -0.191 175.834 176.600 -0.960 0.000 1.014 77 K CA -0.721 55.248 56.287 -0.529 0.000 0.917 77 K CB 1.045 33.176 32.500 -0.615 0.000 1.072 77 K HN 0.699 nan 8.250 nan 0.000 0.477 78 R N -0.652 119.286 120.500 -0.937 0.000 2.774 78 R HA 0.296 4.636 4.340 -0.000 0.000 0.272 78 R C -2.689 173.309 176.300 -0.504 0.000 1.000 78 R CA -1.880 53.678 56.100 -0.903 0.000 0.906 78 R CB 0.844 30.920 30.300 -0.373 0.000 1.227 78 R HN 0.159 nan 8.270 nan 0.000 0.468 79 P HA -0.319 nan 4.420 nan 0.000 0.219 79 P C 0.656 178.140 177.300 0.307 0.000 1.158 79 P CA 1.780 65.013 63.100 0.221 0.000 0.895 79 P CB 0.039 31.802 31.700 0.104 0.000 0.792 80 E N -0.718 119.536 120.200 0.090 0.000 2.401 80 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 80 E C 0.924 177.496 176.600 -0.047 0.000 1.023 80 E CA 1.055 57.487 56.400 0.052 0.000 0.859 80 E CB -1.103 28.595 29.700 -0.004 0.000 0.780 80 E HN 0.354 nan 8.360 nan 0.000 0.523 81 D N -0.096 120.196 120.400 -0.180 0.000 2.363 81 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 81 D C -0.033 175.851 176.300 -0.693 0.000 0.994 81 D CA 0.479 54.185 54.000 -0.490 0.000 0.890 81 D CB -0.023 40.317 40.800 -0.765 0.000 0.906 81 D HN 0.139 nan 8.370 nan 0.000 0.530 82 F N 0.018 119.908 119.950 -0.100 0.000 2.594 82 F HA 0.369 4.896 4.527 -0.000 0.000 0.335 82 F C 0.600 176.343 175.800 -0.094 0.000 1.058 82 F CA -1.178 56.713 58.000 -0.181 0.000 0.981 82 F CB 1.535 40.236 39.000 -0.498 0.000 1.289 82 F HN -0.514 nan 8.300 nan 0.000 0.490 83 K N 1.738 122.176 120.400 0.062 0.000 2.572 83 K HA 0.443 4.763 4.320 -0.000 0.000 0.244 83 K C -1.766 174.862 176.600 0.046 0.000 0.965 83 K CA -0.328 56.022 56.287 0.105 0.000 0.943 83 K CB 0.380 32.917 32.500 0.062 0.000 1.154 83 K HN 0.382 nan 8.250 nan 0.000 0.447 84 F N 1.722 121.756 119.950 0.141 0.000 2.418 84 F HA 0.386 4.913 4.527 -0.000 0.000 0.341 84 F C 1.392 177.233 175.800 0.069 0.000 1.120 84 F CA 0.557 58.621 58.000 0.107 0.000 1.232 84 F CB 1.398 40.459 39.000 0.101 0.000 1.175 84 F HN 0.666 nan 8.300 nan 0.000 0.569 85 G N 1.521 110.433 108.800 0.186 0.000 3.356 85 G HA2 0.337 4.296 3.960 -0.000 0.000 0.178 85 G HA3 0.337 4.296 3.960 -0.000 0.000 0.178 85 G C -0.849 174.113 174.900 0.102 0.000 1.175 85 G CA -0.886 44.282 45.100 0.112 0.000 0.840 85 G HN 0.589 nan 8.290 nan 0.000 0.658 86 K N -0.080 120.354 120.400 0.058 0.000 2.319 86 K HA 0.361 4.681 4.320 -0.000 0.000 0.265 86 K C -0.425 176.209 176.600 0.057 0.000 1.000 86 K CA -0.224 56.095 56.287 0.054 0.000 0.943 86 K CB 1.239 33.764 32.500 0.041 0.000 0.950 86 K HN 0.227 nan 8.250 nan 0.000 0.485 87 I N 4.101 124.706 120.570 0.058 0.000 2.396 87 I HA -0.050 4.119 4.170 -0.000 0.000 0.289 87 I C 1.130 177.280 176.117 0.055 0.000 1.056 87 I CA -0.315 61.020 61.300 0.058 0.000 1.365 87 I CB 0.609 38.637 38.000 0.047 0.000 1.407 87 I HN 0.653 nan 8.210 nan 0.000 0.509 88 L N 5.979 127.239 121.223 0.061 0.000 2.179 88 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 88 L C 1.049 177.965 176.870 0.076 0.000 1.096 88 L CA 0.280 55.166 54.840 0.077 0.000 0.779 88 L CB -0.293 41.826 42.059 0.101 0.000 0.922 88 L HN 0.793 nan 8.230 nan 0.000 0.443 89 G N -0.397 108.443 108.800 0.065 0.000 2.547 89 G HA2 0.446 4.405 3.960 -0.000 0.000 0.291 89 G HA3 0.446 4.405 3.960 -0.000 0.000 0.291 89 G C -1.760 173.167 174.900 0.044 0.000 1.471 89 G CA -0.620 44.514 45.100 0.057 0.000 0.798 89 G HN 0.008 nan 8.290 nan 0.000 0.504 90 E N -0.341 119.880 120.200 0.035 0.000 2.256 90 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 90 E C 0.002 176.615 176.600 0.022 0.000 0.877 90 E CA -0.992 55.421 56.400 0.021 0.000 0.757 90 E CB 2.665 32.370 29.700 0.008 0.000 1.183 90 E HN 0.713 nan 8.360 nan 0.000 0.418 91 G N 0.334 109.146 108.800 0.020 0.000 2.735 91 G HA2 0.287 4.246 3.960 -0.000 0.000 0.301 91 G HA3 0.287 4.246 3.960 -0.000 0.000 0.301 91 G C 0.782 175.670 174.900 -0.020 0.000 1.279 91 G CA -0.473 44.643 45.100 0.027 0.000 1.019 91 G HN 0.449 nan 8.290 nan 0.000 0.497 92 S N -0.887 114.780 115.700 -0.055 0.000 2.382 92 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 92 S C 1.410 175.718 174.600 -0.486 0.000 1.027 92 S CA 1.233 59.263 58.200 -0.282 0.000 0.991 92 S CB -0.302 62.655 63.200 -0.405 0.000 0.823 92 S HN 0.359 nan 8.310 nan 0.000 0.469 93 F N 2.214 122.127 119.950 -0.062 0.000 2.678 93 F HA 0.445 4.972 4.527 -0.000 0.000 0.305 93 F C 1.093 176.837 175.800 -0.093 0.000 1.090 93 F CA -0.105 57.813 58.000 -0.136 0.000 1.272 93 F CB 0.336 39.185 39.000 -0.250 0.000 1.060 93 F HN 0.335 nan 8.300 nan 0.000 0.576 94 S N -1.833 113.899 115.700 0.055 0.000 2.636 94 S HA 0.722 5.192 4.470 -0.000 0.000 0.268 94 S C -0.761 173.831 174.600 -0.013 0.000 1.159 94 S CA -0.695 57.500 58.200 -0.009 0.000 0.815 94 S CB 2.218 65.396 63.200 -0.037 0.000 1.130 94 S HN -0.170 nan 8.310 nan 0.000 0.471 95 T N 1.129 115.662 114.554 -0.034 0.000 2.971 95 T HA 0.578 4.928 4.350 -0.000 0.000 0.304 95 T C -1.186 173.517 174.700 0.005 0.000 1.038 95 T CA -0.497 61.597 62.100 -0.009 0.000 1.007 95 T CB 1.511 70.369 68.868 -0.017 0.000 1.055 95 T HN 0.697 nan 8.240 nan 0.000 0.451 96 V N 3.964 123.901 119.914 0.038 0.000 2.394 96 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 96 V C -0.215 175.926 176.094 0.078 0.000 1.031 96 V CA -0.530 61.809 62.300 0.064 0.000 0.881 96 V CB 1.395 33.268 31.823 0.084 0.000 0.982 96 V HN 0.709 nan 8.190 nan 0.000 0.451 97 V N 5.708 125.685 119.914 0.106 0.000 2.656 97 V HA 0.418 4.538 4.120 -0.000 0.000 0.307 97 V C -0.359 175.786 176.094 0.084 0.000 1.051 97 V CA -0.834 61.542 62.300 0.126 0.000 0.893 97 V CB 2.007 33.970 31.823 0.232 0.000 0.999 97 V HN 0.675 nan 8.190 nan 0.000 0.426 98 L N 4.367 125.588 121.223 -0.003 0.000 2.410 98 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 98 L C 0.331 177.156 176.870 -0.075 0.000 1.144 98 L CA 0.661 55.417 54.840 -0.140 0.000 0.863 98 L CB 0.457 42.358 42.059 -0.264 0.000 1.140 98 L HN 0.896 nan 8.230 nan 0.000 0.463 99 A N 6.141 128.892 122.820 -0.115 0.000 2.435 99 A HA 0.770 5.090 4.320 -0.000 0.000 0.304 99 A C -0.740 176.852 177.584 0.014 0.000 1.064 99 A CA -0.809 51.119 52.037 -0.181 0.000 0.727 99 A CB 1.143 19.791 19.000 -0.587 0.000 1.284 99 A HN 0.703 nan 8.150 nan 0.000 0.415 100 R N 1.389 121.924 120.500 0.057 0.000 2.393 100 R HA 0.336 4.676 4.340 -0.000 0.000 0.315 100 R C -0.570 175.828 176.300 0.163 0.000 0.952 100 R CA -0.338 55.826 56.100 0.105 0.000 0.842 100 R CB 1.079 31.397 30.300 0.029 0.000 1.163 100 R HN 0.886 nan 8.270 nan 0.000 0.450 101 E N 5.107 125.427 120.200 0.199 0.000 2.265 101 E HA -0.011 4.339 4.350 -0.000 0.000 0.272 101 E C 0.666 177.180 176.600 -0.143 0.000 1.067 101 E CA -0.139 56.199 56.400 -0.102 0.000 0.900 101 E CB 0.676 30.371 29.700 -0.008 0.000 1.017 101 E HN 0.674 nan 8.360 nan 0.000 0.431 102 L N 4.382 125.478 121.223 -0.211 0.000 1.990 102 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 102 L C 2.433 179.231 176.870 -0.121 0.000 1.072 102 L CA 1.641 56.399 54.840 -0.136 0.000 0.755 102 L CB -0.664 41.312 42.059 -0.139 0.000 0.889 102 L HN 0.691 nan 8.230 nan 0.000 0.432 103 A N -0.459 122.264 122.820 -0.162 0.000 2.024 103 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 103 A C 2.205 179.744 177.584 -0.076 0.000 1.164 103 A CA 2.311 54.278 52.037 -0.118 0.000 0.643 103 A CB -0.662 18.253 19.000 -0.142 0.000 0.806 103 A HN 0.594 nan 8.150 nan 0.000 0.451 104 T N -7.320 107.194 114.554 -0.066 0.000 3.016 104 T HA 0.320 4.670 4.350 -0.000 0.000 0.271 104 T C 0.715 175.398 174.700 -0.028 0.000 0.968 104 T CA 1.012 63.093 62.100 -0.031 0.000 0.891 104 T CB 0.190 69.056 68.868 -0.003 0.000 1.149 104 T HN 0.619 nan 8.240 nan 0.000 0.524 105 S N 0.499 116.180 115.700 -0.032 0.000 2.929 105 S HA -0.168 4.302 4.470 -0.000 0.000 0.271 105 S C 0.401 174.977 174.600 -0.041 0.000 1.295 105 S CA 0.615 58.799 58.200 -0.027 0.000 1.277 105 S CB -1.378 61.809 63.200 -0.022 0.000 1.557 105 S HN 0.759 nan 8.310 nan 0.000 0.666 106 R N 1.608 122.071 120.500 -0.061 0.000 2.537 106 R HA 0.300 4.640 4.340 -0.000 0.000 0.280 106 R C 0.239 176.398 176.300 -0.234 0.000 1.058 106 R CA 0.272 56.253 56.100 -0.198 0.000 1.057 106 R CB 0.412 30.535 30.300 -0.294 0.000 0.973 106 R HN 0.359 nan 8.270 nan 0.000 0.438 107 E N 2.593 122.628 120.200 -0.274 0.000 2.146 107 E HA 0.181 4.531 4.350 -0.000 0.000 0.282 107 E C -1.226 175.221 176.600 -0.254 0.000 0.989 107 E CA -0.374 55.935 56.400 -0.152 0.000 0.799 107 E CB 0.672 30.363 29.700 -0.014 0.000 1.088 107 E HN 0.351 nan 8.360 nan 0.000 0.397 108 Y N 0.763 121.090 120.300 0.044 0.000 2.598 108 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 108 Y C -0.021 175.862 175.900 -0.028 0.000 1.038 108 Y CA -1.074 57.052 58.100 0.042 0.000 1.100 108 Y CB 1.964 40.472 38.460 0.081 0.000 1.281 108 Y HN 0.508 nan 8.280 nan 0.000 0.488 109 A N 2.849 125.813 122.820 0.239 0.000 2.273 109 A HA 0.631 4.951 4.320 -0.000 0.000 0.320 109 A C -0.849 176.806 177.584 0.118 0.000 1.358 109 A CA -0.482 51.635 52.037 0.134 0.000 0.910 109 A CB -0.557 18.578 19.000 0.226 0.000 1.159 109 A HN 0.671 nan 8.150 nan 0.000 0.526 110 I N 2.516 123.134 120.570 0.080 0.000 2.315 110 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 110 I C 0.438 176.613 176.117 0.096 0.000 1.006 110 I CA -0.373 60.974 61.300 0.079 0.000 1.265 110 I CB 1.543 39.595 38.000 0.088 0.000 1.387 110 I HN 0.642 nan 8.210 nan 0.000 0.475 111 K N 7.898 128.328 120.400 0.051 0.000 2.262 111 K HA 0.517 4.836 4.320 -0.000 0.000 0.282 111 K C -0.970 175.507 176.600 -0.204 0.000 1.066 111 K CA -0.418 55.849 56.287 -0.033 0.000 0.901 111 K CB 0.741 33.242 32.500 0.001 0.000 1.089 111 K HN 0.544 nan 8.250 nan 0.000 0.476 112 I N 6.116 126.567 120.570 -0.197 0.000 2.339 112 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 112 I C -0.982 174.937 176.117 -0.330 0.000 0.994 112 I CA -0.992 60.090 61.300 -0.363 0.000 1.191 112 I CB 1.126 38.953 38.000 -0.288 0.000 1.343 112 I HN 0.415 nan 8.210 nan 0.000 0.458 113 L N 6.180 127.150 121.223 -0.421 0.000 2.341 113 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 113 L C 0.063 176.797 176.870 -0.226 0.000 1.005 113 L CA -0.414 54.264 54.840 -0.271 0.000 0.818 113 L CB 1.537 43.420 42.059 -0.294 0.000 1.259 113 L HN 0.502 nan 8.230 nan 0.000 0.418 114 E N 2.888 123.028 120.200 -0.100 0.000 2.152 114 E HA 0.129 4.479 4.350 -0.000 0.000 0.285 114 E C 0.349 176.947 176.600 -0.003 0.000 1.043 114 E CA -0.286 56.081 56.400 -0.054 0.000 0.839 114 E CB 0.795 30.497 29.700 0.003 0.000 1.069 114 E HN 0.497 nan 8.360 nan 0.000 0.399 115 K N 3.058 123.443 120.400 -0.025 0.000 2.059 115 K HA -0.297 4.023 4.320 -0.000 0.000 0.212 115 K C 2.404 179.031 176.600 0.045 0.000 1.050 115 K CA 1.986 58.276 56.287 0.005 0.000 0.927 115 K CB -0.392 32.112 32.500 0.006 0.000 0.714 115 K HN 0.488 nan 8.250 nan 0.000 0.447 116 R N 1.389 121.921 120.500 0.053 0.000 2.083 116 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 116 R C 2.111 178.497 176.300 0.143 0.000 1.137 116 R CA 2.228 58.372 56.100 0.073 0.000 0.951 116 R CB -1.916 28.412 30.300 0.047 0.000 0.851 116 R HN 0.391 nan 8.270 nan 0.000 0.434 117 H N 0.620 119.707 119.070 0.029 0.000 2.352 117 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 117 H C 2.028 177.444 175.328 0.146 0.000 1.097 117 H CA 1.875 57.963 56.048 0.068 0.000 1.311 117 H CB -0.340 29.447 29.762 0.042 0.000 1.377 117 H HN 0.453 nan 8.280 nan 0.000 0.504 118 I N -0.345 120.306 120.570 0.135 0.000 2.226 118 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 118 I C 2.472 178.610 176.117 0.036 0.000 1.100 118 I CA 1.039 62.356 61.300 0.029 0.000 1.374 118 I CB -0.177 37.819 38.000 -0.006 0.000 1.057 118 I HN 0.210 nan 8.210 nan 0.000 0.413 119 I N 1.005 121.613 120.570 0.063 0.000 2.202 119 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 119 I C 3.129 179.290 176.117 0.074 0.000 1.091 119 I CA 1.727 63.061 61.300 0.056 0.000 1.368 119 I CB -0.662 37.369 38.000 0.052 0.000 1.058 119 I HN 0.177 nan 8.210 nan 0.000 0.410 120 K N 0.392 120.859 120.400 0.112 0.000 2.032 120 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 120 K C 1.727 178.405 176.600 0.130 0.000 1.048 120 K CA 1.623 57.984 56.287 0.123 0.000 0.927 120 K CB -0.722 31.872 32.500 0.158 0.000 0.712 120 K HN 0.274 nan 8.250 nan 0.000 0.441 121 E N 0.871 121.169 120.200 0.164 0.000 2.403 121 E HA 0.030 4.379 4.350 -0.000 0.000 0.187 121 E C -0.594 176.027 176.600 0.036 0.000 1.073 121 E CA -0.167 56.318 56.400 0.142 0.000 0.888 121 E CB -0.532 29.348 29.700 0.299 0.000 1.035 121 E HN 0.606 nan 8.360 nan 0.000 0.471 122 N N 1.545 120.265 118.700 0.033 0.000 2.714 122 N HA -0.185 4.554 4.740 -0.000 0.000 0.253 122 N C 0.336 175.850 175.510 0.008 0.000 1.024 122 N CA 0.284 53.349 53.050 0.024 0.000 0.726 122 N CB -0.302 38.210 38.487 0.042 0.000 0.908 122 N HN 0.109 nan 8.380 nan 0.000 0.542 123 K N 0.012 120.378 120.400 -0.056 0.000 2.358 123 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 123 K C 1.812 178.434 176.600 0.037 0.000 1.025 123 K CA 0.078 56.320 56.287 -0.074 0.000 1.104 123 K CB 0.373 32.620 32.500 -0.422 0.000 0.855 123 K HN 0.102 nan 8.250 nan 0.000 0.531 124 V N 2.049 121.974 119.914 0.019 0.000 2.317 124 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 124 V C -0.851 175.250 176.094 0.010 0.000 1.065 124 V CA 2.001 64.312 62.300 0.018 0.000 1.049 124 V CB -1.378 30.453 31.823 0.014 0.000 0.651 124 V HN 0.163 nan 8.190 nan 0.000 0.450 125 P HA -0.124 nan 4.420 nan 0.000 0.218 125 P C 1.309 178.491 177.300 -0.197 0.000 1.149 125 P CA 1.445 64.472 63.100 -0.122 0.000 0.817 125 P CB -0.085 31.502 31.700 -0.188 0.000 0.785 126 Y N -1.182 119.055 120.300 -0.105 0.000 2.206 126 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 126 Y C 2.363 178.216 175.900 -0.077 0.000 1.123 126 Y CA 0.885 58.908 58.100 -0.128 0.000 1.142 126 Y CB -1.214 37.119 38.460 -0.212 0.000 1.006 126 Y HN -0.284 nan 8.280 nan 0.000 0.518 127 V N -0.858 119.117 119.914 0.101 0.000 2.358 127 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 127 V C 2.146 178.316 176.094 0.126 0.000 1.047 127 V CA 2.285 64.660 62.300 0.126 0.000 1.035 127 V CB -1.062 30.818 31.823 0.094 0.000 0.658 127 V HN 0.433 nan 8.190 nan 0.000 0.452 128 T N -0.388 114.197 114.554 0.052 0.000 2.622 128 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 128 T C 2.084 176.769 174.700 -0.025 0.000 1.047 128 T CA 1.921 64.030 62.100 0.014 0.000 1.159 128 T CB -0.273 68.584 68.868 -0.018 0.000 0.863 128 T HN 0.339 nan 8.240 nan 0.000 0.422 129 R N 0.739 121.205 120.500 -0.057 0.000 2.096 129 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 129 R C 2.550 178.819 176.300 -0.051 0.000 1.139 129 R CA 2.067 58.117 56.100 -0.082 0.000 0.952 129 R CB -0.256 29.960 30.300 -0.139 0.000 0.854 129 R HN 0.586 nan 8.270 nan 0.000 0.436 130 E N 0.169 120.373 120.200 0.007 0.000 2.097 130 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 130 E C 2.113 178.684 176.600 -0.048 0.000 1.000 130 E CA 1.501 57.932 56.400 0.052 0.000 0.804 130 E CB -0.105 29.688 29.700 0.155 0.000 0.740 130 E HN 0.257 nan 8.360 nan 0.000 0.454 131 R N 0.053 120.485 120.500 -0.113 0.000 2.073 131 R HA -0.124 4.215 4.340 -0.000 0.000 0.229 131 R C 1.419 177.586 176.300 -0.222 0.000 1.120 131 R CA 1.850 57.766 56.100 -0.307 0.000 0.967 131 R CB -0.050 30.065 30.300 -0.309 0.000 0.862 131 R HN 0.166 nan 8.270 nan 0.000 0.436 132 D N -0.208 120.104 120.400 -0.147 0.000 2.219 132 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 132 D C 1.767 177.973 176.300 -0.158 0.000 0.970 132 D CA 0.676 54.595 54.000 -0.134 0.000 0.851 132 D CB 0.207 40.947 40.800 -0.101 0.000 0.943 132 D HN 0.064 nan 8.370 nan 0.000 0.488 133 V N 0.311 120.124 119.914 -0.169 0.000 2.346 133 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 133 V C 2.301 178.196 176.094 -0.332 0.000 1.037 133 V CA 1.081 63.245 62.300 -0.227 0.000 1.029 133 V CB -0.283 31.420 31.823 -0.200 0.000 0.663 133 V HN 0.208 nan 8.190 nan 0.000 0.454 134 M N -0.261 119.141 119.600 -0.330 0.000 2.279 134 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 134 M C 2.189 178.322 176.300 -0.278 0.000 1.062 134 M CA 1.482 56.567 55.300 -0.359 0.000 1.099 134 M CB -0.454 31.997 32.600 -0.249 0.000 1.394 134 M HN 0.285 nan 8.290 nan 0.000 0.426 135 S N -0.116 115.443 115.700 -0.234 0.000 2.489 135 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 135 S C 1.697 176.198 174.600 -0.165 0.000 0.995 135 S CA 0.686 58.776 58.200 -0.184 0.000 0.934 135 S CB -0.117 62.989 63.200 -0.155 0.000 0.771 135 S HN 0.467 nan 8.310 nan 0.000 0.522 136 R N 0.324 120.709 120.500 -0.192 0.000 2.246 136 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 136 R C -0.056 176.142 176.300 -0.170 0.000 0.984 136 R CA 0.249 56.245 56.100 -0.173 0.000 1.015 136 R CB -0.047 30.139 30.300 -0.190 0.000 0.930 136 R HN 0.311 nan 8.270 nan 0.000 0.475 137 L N 1.244 122.337 121.223 -0.216 0.000 2.326 137 L HA 0.214 4.553 4.340 -0.000 0.000 0.278 137 L C -0.382 176.445 176.870 -0.073 0.000 1.092 137 L CA -0.222 54.523 54.840 -0.158 0.000 0.810 137 L CB 0.992 42.819 42.059 -0.386 0.000 1.153 137 L HN -0.100 nan 8.230 nan 0.000 0.439 138 D N 1.666 122.091 120.400 0.041 0.000 2.714 138 D HA 0.199 4.839 4.640 -0.000 0.000 0.264 138 D C -1.046 175.190 176.300 -0.106 0.000 1.231 138 D CA -0.169 53.812 54.000 -0.031 0.000 0.802 138 D CB 0.313 41.104 40.800 -0.015 0.000 1.319 138 D HN 0.411 nan 8.370 nan 0.000 0.528 139 H N 1.710 120.609 119.070 -0.285 0.000 2.954 139 H HA 0.292 4.848 4.556 -0.000 0.000 0.361 139 H C -2.121 173.031 175.328 -0.294 0.000 1.122 139 H CA -1.481 54.298 56.048 -0.448 0.000 1.217 139 H CB 2.535 31.725 29.762 -0.954 0.000 1.776 139 H HN -0.005 nan 8.280 nan 0.000 0.533 140 P HA -0.134 nan 4.420 nan 0.000 0.220 140 P C 0.654 177.847 177.300 -0.179 0.000 1.144 140 P CA 1.000 63.733 63.100 -0.612 0.000 0.800 140 P CB 0.033 30.813 31.700 -1.534 0.000 0.772 141 F N -1.124 118.899 119.950 0.120 0.000 2.663 141 F HA 0.340 4.867 4.527 -0.000 0.000 0.299 141 F C 0.588 176.121 175.800 -0.445 0.000 1.143 141 F CA -0.831 57.056 58.000 -0.188 0.000 1.387 141 F CB -0.938 37.862 39.000 -0.333 0.000 1.019 141 F HN -0.240 nan 8.300 nan 0.000 0.523 142 F N -1.599 118.484 119.950 0.222 0.000 2.578 142 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 142 F C -0.024 175.878 175.800 0.171 0.000 1.094 142 F CA -1.572 56.558 58.000 0.217 0.000 0.923 142 F CB 1.317 40.402 39.000 0.141 0.000 1.230 142 F HN -0.496 nan 8.300 nan 0.000 0.450 143 V N 2.957 123.125 119.914 0.424 0.000 2.673 143 V HA 0.022 4.141 4.120 -0.000 0.000 0.303 143 V C 0.211 176.430 176.094 0.208 0.000 1.046 143 V CA -0.169 62.312 62.300 0.302 0.000 1.126 143 V CB 0.930 32.945 31.823 0.321 0.000 0.934 143 V HN 0.617 nan 8.190 nan 0.000 0.487 144 K N 4.924 125.395 120.400 0.118 0.000 2.130 144 K HA 0.467 4.787 4.320 -0.000 0.000 0.268 144 K C -0.774 175.761 176.600 -0.107 0.000 0.983 144 K CA -0.689 55.546 56.287 -0.087 0.000 0.893 144 K CB 1.096 33.409 32.500 -0.311 0.000 1.066 144 K HN 0.606 nan 8.250 nan 0.000 0.450 145 L N 6.172 127.281 121.223 -0.189 0.000 2.255 145 L HA 0.205 4.544 4.340 -0.000 0.000 0.289 145 L C -0.450 176.278 176.870 -0.236 0.000 1.046 145 L CA -0.364 54.373 54.840 -0.170 0.000 0.816 145 L CB 0.416 42.348 42.059 -0.212 0.000 1.197 145 L HN 0.901 nan 8.230 nan 0.000 0.427 146 Y N 5.783 125.937 120.300 -0.244 0.000 2.365 146 Y HA 0.065 4.615 4.550 -0.000 0.000 0.293 146 Y C 0.208 176.072 175.900 -0.061 0.000 1.119 146 Y CA 0.434 58.448 58.100 -0.144 0.000 1.203 146 Y CB 0.196 38.582 38.460 -0.123 0.000 1.026 146 Y HN 0.623 nan 8.280 nan 0.000 0.549 147 F N -3.087 116.945 119.950 0.137 0.000 2.842 147 F HA 0.589 5.116 4.527 -0.000 0.000 0.319 147 F C -0.921 174.955 175.800 0.126 0.000 1.159 147 F CA -1.569 56.508 58.000 0.128 0.000 0.902 147 F CB 0.796 39.908 39.000 0.188 0.000 1.311 147 F HN -0.270 nan 8.300 nan 0.000 0.453 148 T N -0.491 114.360 114.554 0.495 0.000 2.883 148 T HA 0.908 5.258 4.350 -0.000 0.000 0.301 148 T C -1.306 173.709 174.700 0.526 0.000 1.158 148 T CA -0.624 61.712 62.100 0.394 0.000 1.007 148 T CB 2.487 71.486 68.868 0.219 0.000 1.186 148 T HN 1.855 nan 8.240 nan 0.000 0.499 149 F N -1.283 118.915 119.950 0.413 0.000 2.842 149 F HA 0.749 5.276 4.527 -0.000 0.000 0.319 149 F C -1.772 174.269 175.800 0.402 0.000 1.159 149 F CA -1.219 56.968 58.000 0.312 0.000 0.902 149 F CB 1.108 40.238 39.000 0.216 0.000 1.311 149 F HN 0.961 nan 8.300 nan 0.000 0.453 150 Q N 0.126 120.288 119.800 0.604 0.000 2.534 150 Q HA 0.653 4.993 4.340 -0.000 0.000 0.290 150 Q C -2.229 174.041 176.000 0.451 0.000 0.991 150 Q CA -0.985 55.120 55.803 0.503 0.000 0.783 150 Q CB 3.143 32.036 28.738 0.258 0.000 1.470 150 Q HN 0.731 nan 8.270 nan 0.000 0.406 151 D N -0.137 120.509 120.400 0.410 0.000 2.658 151 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 151 D C -0.273 176.132 176.300 0.175 0.000 1.159 151 D CA -0.437 53.732 54.000 0.281 0.000 1.084 151 D CB 0.086 41.071 40.800 0.307 0.000 1.227 151 D HN 0.550 nan 8.370 nan 0.000 0.636 152 D N -1.419 119.057 120.400 0.128 0.000 2.264 152 D HA -0.001 4.638 4.640 -0.000 0.000 0.208 152 D C 0.691 177.030 176.300 0.066 0.000 0.966 152 D CA 1.129 55.180 54.000 0.085 0.000 0.864 152 D CB 0.263 41.103 40.800 0.067 0.000 0.933 152 D HN 0.396 nan 8.370 nan 0.000 0.499 153 E N -1.050 119.190 120.200 0.066 0.000 2.441 153 E HA 0.232 4.582 4.350 -0.000 0.000 0.212 153 E C 0.026 176.611 176.600 -0.024 0.000 0.840 153 E CA 0.179 56.593 56.400 0.024 0.000 1.143 153 E CB 0.635 30.345 29.700 0.016 0.000 1.153 153 E HN -0.027 nan 8.360 nan 0.000 0.539 154 K N 0.331 120.701 120.400 -0.050 0.000 2.395 154 K HA 0.619 4.938 4.320 -0.000 0.000 0.245 154 K C -0.962 175.456 176.600 -0.305 0.000 1.017 154 K CA -0.696 55.440 56.287 -0.251 0.000 0.852 154 K CB 2.090 34.293 32.500 -0.496 0.000 1.311 154 K HN -0.148 nan 8.250 nan 0.000 0.452 155 L N 2.126 123.067 121.223 -0.471 0.000 2.322 155 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 155 L C -1.321 175.124 176.870 -0.708 0.000 1.014 155 L CA -0.861 53.744 54.840 -0.391 0.000 0.815 155 L CB 0.793 42.653 42.059 -0.332 0.000 1.247 155 L HN 0.514 nan 8.230 nan 0.000 0.421 156 Y N 2.470 122.542 120.300 -0.381 0.000 2.376 156 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 156 Y C -0.580 175.220 175.900 -0.167 0.000 0.965 156 Y CA -0.688 57.114 58.100 -0.496 0.000 1.078 156 Y CB 1.720 39.559 38.460 -1.034 0.000 1.193 156 Y HN 0.228 nan 8.280 nan 0.000 0.452 157 F N 1.543 121.414 119.950 -0.132 0.000 2.427 157 F HA 0.510 5.037 4.527 -0.000 0.000 0.348 157 F C 0.602 176.242 175.800 -0.268 0.000 1.125 157 F CA -2.025 55.880 58.000 -0.157 0.000 0.989 157 F CB 1.675 40.621 39.000 -0.090 0.000 1.165 157 F HN 0.617 nan 8.300 nan 0.000 0.442 158 G N 5.183 113.693 108.800 -0.483 0.000 2.365 158 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 158 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 158 G C -0.594 174.043 174.900 -0.438 0.000 1.128 158 G CA -0.268 44.227 45.100 -1.009 0.000 0.971 158 G HN 0.518 nan 8.290 nan 0.000 0.422 159 L N 1.567 122.773 121.223 -0.028 0.000 2.319 159 L HA 0.440 4.779 4.340 -0.000 0.000 0.267 159 L C 0.591 177.713 176.870 0.419 0.000 1.011 159 L CA -1.023 53.947 54.840 0.217 0.000 0.818 159 L CB 1.994 44.175 42.059 0.202 0.000 1.316 159 L HN 0.412 nan 8.230 nan 0.000 0.432 160 S N -0.051 115.946 115.700 0.494 0.000 2.568 160 S HA 0.057 4.527 4.470 -0.000 0.000 0.282 160 S C -0.732 174.098 174.600 0.384 0.000 1.338 160 S CA -0.101 58.392 58.200 0.489 0.000 1.045 160 S CB 0.194 63.639 63.200 0.409 0.000 0.873 160 S HN 0.397 nan 8.310 nan 0.000 0.516 161 Y N 2.004 122.407 120.300 0.171 0.000 2.491 161 Y HA 0.517 5.067 4.550 -0.000 0.000 0.334 161 Y C -0.157 175.813 175.900 0.117 0.000 0.969 161 Y CA -1.961 56.216 58.100 0.127 0.000 1.241 161 Y CB -0.149 38.360 38.460 0.083 0.000 1.105 161 Y HN 0.740 nan 8.280 nan 0.000 0.503 162 A N 7.020 129.799 122.820 -0.068 0.000 2.457 162 A HA 0.223 4.542 4.320 -0.000 0.000 0.298 162 A C 1.095 178.402 177.584 -0.462 0.000 1.288 162 A CA -0.368 51.571 52.037 -0.164 0.000 0.956 162 A CB -0.044 18.962 19.000 0.010 0.000 1.135 162 A HN 0.958 nan 8.150 nan 0.000 0.535 163 K N 1.637 121.676 120.400 -0.602 0.000 2.209 163 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 163 K C 0.393 176.887 176.600 -0.177 0.000 1.048 163 K CA 1.001 56.951 56.287 -0.562 0.000 0.940 163 K CB 0.101 32.400 32.500 -0.335 0.000 0.729 163 K HN 0.638 nan 8.250 nan 0.000 0.451 164 N N 0.437 119.090 118.700 -0.077 0.000 2.295 164 N HA 0.043 4.783 4.740 -0.000 0.000 0.221 164 N C 0.602 176.192 175.510 0.135 0.000 1.129 164 N CA 0.638 53.720 53.050 0.052 0.000 0.836 164 N CB 0.911 39.414 38.487 0.027 0.000 1.040 164 N HN 0.292 nan 8.380 nan 0.000 0.494 165 G N 1.921 110.774 108.800 0.089 0.000 2.528 165 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.262 165 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.262 165 G C -0.432 174.536 174.900 0.113 0.000 1.200 165 G CA 0.082 45.256 45.100 0.124 0.000 0.951 165 G HN 0.460 nan 8.290 nan 0.000 0.566 166 E N -0.434 119.844 120.200 0.130 0.000 2.263 166 E HA 0.667 5.016 4.350 -0.000 0.000 0.264 166 E C 1.067 177.743 176.600 0.126 0.000 0.923 166 E CA -0.897 55.559 56.400 0.093 0.000 0.802 166 E CB 1.911 31.651 29.700 0.066 0.000 1.228 166 E HN 0.616 nan 8.360 nan 0.000 0.417 167 L N 1.385 122.633 121.223 0.041 0.000 2.131 167 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 167 L C 1.927 178.829 176.870 0.053 0.000 1.092 167 L CA 1.364 56.213 54.840 0.015 0.000 0.759 167 L CB -0.733 41.269 42.059 -0.095 0.000 0.903 167 L HN 0.809 nan 8.230 nan 0.000 0.435 168 L N 0.214 121.456 121.223 0.032 0.000 2.083 168 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 168 L C 2.697 179.597 176.870 0.050 0.000 1.083 168 L CA 2.583 57.439 54.840 0.026 0.000 0.752 168 L CB -1.193 40.883 42.059 0.029 0.000 0.899 168 L HN 0.278 nan 8.230 nan 0.000 0.433 169 K N -1.026 119.417 120.400 0.073 0.000 2.032 169 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 169 K C 1.999 178.567 176.600 -0.054 0.000 1.048 169 K CA 2.240 58.533 56.287 0.010 0.000 0.927 169 K CB -1.799 30.705 32.500 0.007 0.000 0.712 169 K HN 0.575 nan 8.250 nan 0.000 0.441 170 Y N 0.670 120.997 120.300 0.044 0.000 2.145 170 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 170 Y C 2.372 178.382 175.900 0.183 0.000 1.145 170 Y CA 1.691 59.859 58.100 0.113 0.000 1.148 170 Y CB -0.293 38.260 38.460 0.154 0.000 0.981 170 Y HN 0.120 nan 8.280 nan 0.000 0.507 171 I N -0.233 120.455 120.570 0.196 0.000 2.151 171 I HA -0.388 3.782 4.170 -0.000 0.000 0.243 171 I C 2.383 178.546 176.117 0.077 0.000 1.080 171 I CA 1.554 62.887 61.300 0.054 0.000 1.339 171 I CB -0.460 37.468 38.000 -0.120 0.000 1.039 171 I HN 0.210 nan 8.210 nan 0.000 0.409 172 R N 0.806 121.329 120.500 0.038 0.000 2.062 172 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 172 R C 2.378 178.683 176.300 0.009 0.000 1.136 172 R CA 1.488 57.598 56.100 0.018 0.000 0.948 172 R CB -0.455 29.846 30.300 0.001 0.000 0.845 172 R HN 0.318 nan 8.270 nan 0.000 0.430 173 K N 1.393 121.773 120.400 -0.033 0.000 2.034 173 K HA -0.203 4.116 4.320 -0.000 0.000 0.214 173 K C 1.947 178.540 176.600 -0.011 0.000 1.051 173 K CA 2.224 58.467 56.287 -0.074 0.000 0.931 173 K CB -0.173 32.187 32.500 -0.233 0.000 0.715 173 K HN 0.270 nan 8.250 nan 0.000 0.446 174 I N -3.224 117.385 120.570 0.065 0.000 3.783 174 I HA 0.353 4.523 4.170 -0.000 0.000 0.310 174 I C 1.115 177.305 176.117 0.120 0.000 1.274 174 I CA 0.796 62.151 61.300 0.092 0.000 1.294 174 I CB 0.896 38.963 38.000 0.111 0.000 1.051 174 I HN 0.446 nan 8.210 nan 0.000 0.435 175 G N 0.992 109.867 108.800 0.126 0.000 5.045 175 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.229 175 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.229 175 G C 0.441 175.413 174.900 0.120 0.000 1.440 175 G CA 0.306 45.463 45.100 0.095 0.000 0.936 175 G HN 0.907 nan 8.290 nan 0.000 0.690 176 S N 0.093 115.898 115.700 0.174 0.000 2.619 176 S HA 0.680 5.149 4.470 -0.000 0.000 0.280 176 S C -0.761 174.058 174.600 0.364 0.000 1.150 176 S CA -0.591 57.717 58.200 0.181 0.000 0.978 176 S CB 0.631 63.865 63.200 0.057 0.000 1.041 176 S HN 0.687 nan 8.310 nan 0.000 0.485 177 F N 4.092 124.080 119.950 0.063 0.000 2.429 177 F HA 0.281 4.807 4.527 -0.000 0.000 0.348 177 F C 1.249 177.155 175.800 0.176 0.000 1.109 177 F CA -1.128 56.940 58.000 0.113 0.000 1.232 177 F CB 0.540 39.622 39.000 0.136 0.000 1.157 177 F HN 0.708 nan 8.300 nan 0.000 0.564 178 D N 0.758 121.312 120.400 0.256 0.000 2.425 178 D HA 0.041 4.681 4.640 -0.000 0.000 0.274 178 D C 0.960 177.299 176.300 0.064 0.000 1.242 178 D CA -0.255 53.885 54.000 0.234 0.000 1.060 178 D CB 0.040 40.886 40.800 0.077 0.000 1.112 178 D HN 0.630 nan 8.370 nan 0.000 0.561 179 E N -1.349 118.617 120.200 -0.391 0.000 2.107 179 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 179 E C 1.747 178.243 176.600 -0.174 0.000 0.982 179 E CA 1.015 57.078 56.400 -0.562 0.000 0.809 179 E CB -0.023 29.129 29.700 -0.914 0.000 0.756 179 E HN 0.492 nan 8.360 nan 0.000 0.459 180 T N -0.140 114.330 114.554 -0.139 0.000 2.746 180 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 180 T C 1.910 176.607 174.700 -0.006 0.000 1.039 180 T CA 1.285 63.330 62.100 -0.091 0.000 1.142 180 T CB -0.293 68.511 68.868 -0.107 0.000 0.866 180 T HN 0.338 nan 8.240 nan 0.000 0.444 181 C N 1.135 120.464 119.300 0.048 0.000 2.492 181 C HA 0.029 4.488 4.460 -0.000 0.000 0.279 181 C C 3.069 178.333 174.990 0.455 0.000 1.335 181 C CA 0.452 59.581 59.018 0.185 0.000 1.734 181 C CB -1.245 26.491 27.740 -0.006 0.000 2.027 181 C HN 0.557 nan 8.230 nan 0.000 0.496 182 T N 0.773 115.588 114.554 0.434 0.000 2.684 182 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 182 T C 2.029 176.993 174.700 0.441 0.000 1.036 182 T CA 1.586 63.989 62.100 0.503 0.000 1.148 182 T CB -0.304 68.849 68.868 0.475 0.000 0.863 182 T HN 0.575 nan 8.240 nan 0.000 0.436 183 R N -0.299 120.358 120.500 0.262 0.000 2.081 183 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 183 R C 2.242 178.561 176.300 0.032 0.000 1.131 183 R CA 1.291 57.398 56.100 0.012 0.000 0.960 183 R CB -0.451 29.643 30.300 -0.344 0.000 0.856 183 R HN 0.398 nan 8.270 nan 0.000 0.436 184 F N 0.272 120.149 119.950 -0.122 0.000 2.084 184 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 184 F C 1.536 177.141 175.800 -0.325 0.000 1.111 184 F CA 1.518 59.343 58.000 -0.292 0.000 1.224 184 F CB -0.447 38.288 39.000 -0.442 0.000 0.991 184 F HN -0.011 nan 8.300 nan 0.000 0.471 185 Y N 0.475 120.845 120.300 0.115 0.000 2.224 185 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 185 Y C 2.700 178.570 175.900 -0.051 0.000 1.146 185 Y CA 1.843 59.949 58.100 0.010 0.000 1.182 185 Y CB -1.341 37.246 38.460 0.211 0.000 0.983 185 Y HN 0.026 nan 8.280 nan 0.000 0.524 186 T N -0.180 114.500 114.554 0.210 0.000 2.708 186 T HA -0.225 4.124 4.350 -0.000 0.000 0.266 186 T C 2.271 177.044 174.700 0.122 0.000 1.037 186 T CA 1.389 63.644 62.100 0.259 0.000 1.146 186 T CB -0.707 68.469 68.868 0.514 0.000 0.865 186 T HN 0.427 nan 8.240 nan 0.000 0.435 187 A N 1.836 124.621 122.820 -0.058 0.000 1.892 187 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 187 A C 2.207 179.640 177.584 -0.251 0.000 1.188 187 A CA 1.865 53.674 52.037 -0.380 0.000 0.631 187 A CB -0.641 17.879 19.000 -0.800 0.000 0.822 187 A HN 0.588 nan 8.150 nan 0.000 0.447 188 E N -0.544 119.381 120.200 -0.458 0.000 2.110 188 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 188 E C 1.931 178.314 176.600 -0.361 0.000 0.988 188 E CA 1.267 57.319 56.400 -0.581 0.000 0.804 188 E CB -0.308 28.782 29.700 -1.017 0.000 0.745 188 E HN 0.756 nan 8.360 nan 0.000 0.458 189 I N 0.533 120.987 120.570 -0.194 0.000 2.286 189 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 189 I C 2.430 178.560 176.117 0.021 0.000 1.104 189 I CA 0.581 61.825 61.300 -0.093 0.000 1.397 189 I CB -0.225 37.762 38.000 -0.022 0.000 1.072 189 I HN -0.055 nan 8.210 nan 0.000 0.417 190 V N 0.078 120.060 119.914 0.114 0.000 2.287 190 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 190 V C 2.643 178.817 176.094 0.133 0.000 1.053 190 V CA 2.348 64.767 62.300 0.199 0.000 1.027 190 V CB -0.554 31.427 31.823 0.262 0.000 0.646 190 V HN 0.444 nan 8.190 nan 0.000 0.447 191 S N -0.582 115.242 115.700 0.207 0.000 2.399 191 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 191 S C 2.020 176.687 174.600 0.111 0.000 1.022 191 S CA 1.543 59.870 58.200 0.211 0.000 0.983 191 S CB -0.259 63.189 63.200 0.413 0.000 0.803 191 S HN 0.635 nan 8.310 nan 0.000 0.480 192 A N 0.560 123.442 122.820 0.104 0.000 2.016 192 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 192 A C 2.066 179.747 177.584 0.161 0.000 1.162 192 A CA 0.659 52.720 52.037 0.041 0.000 0.662 192 A CB -0.389 18.489 19.000 -0.204 0.000 0.812 192 A HN 0.551 nan 8.150 nan 0.000 0.450 193 L N -0.850 120.376 121.223 0.006 0.000 2.131 193 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 193 L C 2.540 179.181 176.870 -0.382 0.000 1.087 193 L CA 1.403 56.152 54.840 -0.151 0.000 0.767 193 L CB -0.399 41.558 42.059 -0.169 0.000 0.917 193 L HN 0.619 nan 8.230 nan 0.000 0.441 194 E N 0.158 119.999 120.200 -0.598 0.000 2.097 194 E HA -0.325 4.025 4.350 -0.000 0.000 0.196 194 E C 2.185 178.560 176.600 -0.374 0.000 1.000 194 E CA 1.772 57.531 56.400 -1.068 0.000 0.804 194 E CB -0.243 28.892 29.700 -0.942 0.000 0.740 194 E HN 0.487 nan 8.360 nan 0.000 0.454 195 Y N 0.537 120.679 120.300 -0.264 0.000 2.163 195 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 195 Y C 2.085 177.910 175.900 -0.124 0.000 1.136 195 Y CA 1.514 59.521 58.100 -0.155 0.000 1.147 195 Y CB -0.378 37.978 38.460 -0.173 0.000 0.987 195 Y HN 0.181 nan 8.280 nan 0.000 0.509 196 L N 0.211 121.431 121.223 -0.004 0.000 1.994 196 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 196 L C 2.273 179.142 176.870 -0.002 0.000 1.071 196 L CA 2.249 57.043 54.840 -0.076 0.000 0.745 196 L CB -1.150 41.010 42.059 0.167 0.000 0.892 196 L HN 0.381 nan 8.230 nan 0.000 0.431 197 H N -1.734 117.315 119.070 -0.034 0.000 2.521 197 H HA -0.029 4.527 4.556 -0.000 0.000 0.286 197 H C 1.958 177.249 175.328 -0.062 0.000 1.034 197 H CA 0.350 56.401 56.048 0.005 0.000 1.278 197 H CB -0.027 29.820 29.762 0.141 0.000 1.386 197 H HN 0.549 nan 8.280 nan 0.000 0.567 198 G N 0.757 109.533 108.800 -0.040 0.000 2.448 198 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 198 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 198 G C 1.312 176.123 174.900 -0.148 0.000 1.135 198 G CA 0.099 45.142 45.100 -0.095 0.000 0.784 198 G HN 0.271 nan 8.290 nan 0.000 0.543 199 K N 0.302 120.563 120.400 -0.233 0.000 2.469 199 K HA 0.279 4.598 4.320 -0.000 0.000 0.201 199 K C 1.258 177.774 176.600 -0.140 0.000 1.028 199 K CA 0.241 56.386 56.287 -0.237 0.000 1.170 199 K CB 0.278 32.550 32.500 -0.380 0.000 0.874 199 K HN 0.232 nan 8.250 nan 0.000 0.507 200 G N 2.005 110.758 108.800 -0.078 0.000 2.273 200 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 200 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 200 G C -0.071 174.805 174.900 -0.039 0.000 1.047 200 G CA 0.195 45.265 45.100 -0.051 0.000 0.869 200 G HN 0.312 nan 8.290 nan 0.000 0.502 201 I N 0.443 121.012 120.570 -0.002 0.000 2.569 201 I HA 0.644 4.814 4.170 -0.000 0.000 0.296 201 I C 0.558 176.780 176.117 0.175 0.000 1.028 201 I CA -1.465 59.856 61.300 0.035 0.000 1.082 201 I CB 1.945 39.929 38.000 -0.026 0.000 1.264 201 I HN 0.247 nan 8.210 nan 0.000 0.429 202 I N 1.320 121.990 120.570 0.167 0.000 2.569 202 I HA 0.404 4.574 4.170 -0.000 0.000 0.296 202 I C 0.603 176.894 176.117 0.292 0.000 1.028 202 I CA -0.603 60.862 61.300 0.275 0.000 1.082 202 I CB 2.070 40.166 38.000 0.160 0.000 1.264 202 I HN 0.655 nan 8.210 nan 0.000 0.429 203 H N 6.043 125.282 119.070 0.282 0.000 2.307 203 H HA 0.081 4.636 4.556 -0.000 0.000 0.303 203 H C 0.700 176.132 175.328 0.174 0.000 1.073 203 H CA 2.125 58.304 56.048 0.218 0.000 1.338 203 H CB 0.399 30.269 29.762 0.180 0.000 1.389 203 H HN 0.802 nan 8.280 nan 0.000 0.503 204 R N -0.247 120.515 120.500 0.437 0.000 3.919 204 R HA -0.175 4.165 4.340 -0.000 0.000 0.412 204 R C -0.683 175.946 176.300 0.550 0.000 1.102 204 R CA 1.036 57.385 56.100 0.415 0.000 1.082 204 R CB -1.691 28.837 30.300 0.380 0.000 1.671 204 R HN 0.403 nan 8.270 nan 0.000 0.540 205 D N -0.043 120.731 120.400 0.623 0.000 3.868 205 D HA 0.114 4.754 4.640 -0.000 0.000 0.283 205 D C -1.079 175.308 176.300 0.145 0.000 1.439 205 D CA -0.371 53.907 54.000 0.464 0.000 0.760 205 D CB 0.244 41.362 40.800 0.531 0.000 1.335 205 D HN 0.067 nan 8.370 nan 0.000 0.737 206 L N 2.048 123.212 121.223 -0.098 0.000 2.380 206 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 206 L C -0.140 176.506 176.870 -0.373 0.000 1.138 206 L CA 0.766 55.355 54.840 -0.418 0.000 0.832 206 L CB 0.144 42.038 42.059 -0.275 0.000 1.124 206 L HN 0.249 nan 8.230 nan 0.000 0.454 207 K N 2.415 122.555 120.400 -0.434 0.000 2.685 207 K HA 0.382 4.702 4.320 -0.000 0.000 0.290 207 K C -2.791 173.603 176.600 -0.344 0.000 1.018 207 K CA -1.428 54.487 56.287 -0.620 0.000 0.860 207 K CB 0.514 32.573 32.500 -0.735 0.000 1.498 207 K HN 0.048 nan 8.250 nan 0.000 0.390 208 P HA -0.158 nan 4.420 nan 0.000 0.221 208 P C 0.223 177.474 177.300 -0.082 0.000 1.145 208 P CA 1.310 64.325 63.100 -0.141 0.000 0.795 208 P CB 0.158 31.803 31.700 -0.091 0.000 0.775 209 E N -1.202 118.956 120.200 -0.070 0.000 2.208 209 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 209 E C 1.313 177.906 176.600 -0.011 0.000 0.988 209 E CA 0.717 57.110 56.400 -0.012 0.000 0.828 209 E CB -0.598 29.113 29.700 0.018 0.000 0.763 209 E HN 0.201 nan 8.360 nan 0.000 0.478 210 N N -0.055 118.611 118.700 -0.057 0.000 2.336 210 N HA 0.127 4.867 4.740 -0.000 0.000 0.189 210 N C -0.532 174.940 175.510 -0.064 0.000 1.113 210 N CA 0.260 53.281 53.050 -0.049 0.000 0.858 210 N CB 0.588 39.020 38.487 -0.093 0.000 0.970 210 N HN 0.142 nan 8.380 nan 0.000 0.471 211 I N 2.001 122.528 120.570 -0.071 0.000 2.460 211 I HA 0.209 4.379 4.170 -0.000 0.000 0.277 211 I C 0.031 176.129 176.117 -0.031 0.000 1.057 211 I CA -0.414 60.843 61.300 -0.071 0.000 1.179 211 I CB 0.729 38.664 38.000 -0.109 0.000 1.329 211 I HN -0.253 nan 8.210 nan 0.000 0.478 212 L N 5.397 126.625 121.223 0.009 0.000 2.475 212 L HA 0.426 4.766 4.340 -0.000 0.000 0.250 212 L C -0.270 176.609 176.870 0.015 0.000 1.224 212 L CA -0.577 54.281 54.840 0.031 0.000 0.821 212 L CB 0.463 42.563 42.059 0.069 0.000 1.141 212 L HN 0.416 nan 8.230 nan 0.000 0.494 213 L N 1.366 122.594 121.223 0.009 0.000 2.376 213 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 213 L C -0.208 176.668 176.870 0.009 0.000 0.987 213 L CA -0.782 54.052 54.840 -0.010 0.000 0.828 213 L CB 1.676 43.657 42.059 -0.131 0.000 1.249 213 L HN 0.667 nan 8.230 nan 0.000 0.409 214 N N 1.400 120.137 118.700 0.062 0.000 2.328 214 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 214 N C 0.947 176.466 175.510 0.015 0.000 1.286 214 N CA 0.242 53.319 53.050 0.046 0.000 0.949 214 N CB 0.234 38.794 38.487 0.121 0.000 1.136 214 N HN 0.544 nan 8.380 nan 0.000 0.550 215 E N -1.183 119.019 120.200 0.003 0.000 2.265 215 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 215 E C 0.713 177.326 176.600 0.021 0.000 0.996 215 E CA 1.455 57.853 56.400 -0.003 0.000 0.832 215 E CB -0.771 28.926 29.700 -0.006 0.000 0.756 215 E HN 0.636 nan 8.360 nan 0.000 0.491 216 D N -0.944 119.498 120.400 0.070 0.000 2.339 216 D HA 0.087 4.727 4.640 -0.000 0.000 0.217 216 D C 0.602 176.900 176.300 -0.004 0.000 1.050 216 D CA 0.193 54.240 54.000 0.079 0.000 0.856 216 D CB 0.551 41.486 40.800 0.225 0.000 0.922 216 D HN 0.191 nan 8.370 nan 0.000 0.518 217 M N -0.191 119.408 119.600 -0.001 0.000 2.943 217 M HA -0.213 4.267 4.480 -0.000 0.000 0.198 217 M C -0.286 176.040 176.300 0.043 0.000 0.606 217 M CA 0.781 56.053 55.300 -0.046 0.000 0.744 217 M CB -2.223 30.306 32.600 -0.119 0.000 2.671 217 M HN 0.219 nan 8.290 nan 0.000 0.342 218 H N 0.639 119.825 119.070 0.193 0.000 2.508 218 H HA 0.610 5.166 4.556 -0.000 0.000 0.358 218 H C 0.778 176.211 175.328 0.174 0.000 1.212 218 H CA -0.146 56.062 56.048 0.268 0.000 1.356 218 H CB 1.012 31.011 29.762 0.395 0.000 1.525 218 H HN 0.549 nan 8.280 nan 0.000 0.578 219 I N -0.495 120.184 120.570 0.182 0.000 2.823 219 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 219 I C -0.562 175.598 176.117 0.072 0.000 1.091 219 I CA -0.410 60.910 61.300 0.033 0.000 1.365 219 I CB 0.742 38.655 38.000 -0.145 0.000 1.427 219 I HN 0.374 nan 8.210 nan 0.000 0.583 220 Q N 5.721 125.548 119.800 0.045 0.000 2.483 220 Q HA 0.492 4.832 4.340 -0.000 0.000 0.245 220 Q C -1.211 174.824 176.000 0.058 0.000 0.902 220 Q CA -0.462 55.392 55.803 0.085 0.000 0.767 220 Q CB 2.400 31.225 28.738 0.145 0.000 1.341 220 Q HN 0.659 nan 8.270 nan 0.000 0.453 221 I N 1.225 121.789 120.570 -0.010 0.000 2.575 221 I HA 0.270 4.439 4.170 -0.000 0.000 0.285 221 I C 0.687 176.995 176.117 0.317 0.000 1.085 221 I CA 0.343 61.682 61.300 0.066 0.000 1.403 221 I CB 1.289 39.270 38.000 -0.031 0.000 1.409 221 I HN 0.482 nan 8.210 nan 0.000 0.557 222 T N 2.346 116.984 114.554 0.140 0.000 2.626 222 T HA 0.286 4.636 4.350 -0.000 0.000 0.279 222 T C -1.132 173.445 174.700 -0.206 0.000 0.983 222 T CA -0.232 61.941 62.100 0.121 0.000 1.059 222 T CB 1.139 70.118 68.868 0.186 0.000 1.396 222 T HN 0.748 nan 8.240 nan 0.000 0.519 223 D N -0.170 120.175 120.400 -0.091 0.000 3.187 223 D HA -0.135 4.505 4.640 -0.000 0.000 0.244 223 D C -0.397 175.627 176.300 -0.459 0.000 1.114 223 D CA 0.486 54.410 54.000 -0.127 0.000 0.920 223 D CB -1.490 39.298 40.800 -0.019 0.000 0.970 223 D HN 0.397 nan 8.370 nan 0.000 0.418 224 F N -0.244 119.668 119.950 -0.063 0.000 2.695 224 F HA 0.365 4.892 4.527 -0.000 0.000 0.303 224 F C 2.403 178.112 175.800 -0.152 0.000 1.091 224 F CA 0.253 58.143 58.000 -0.183 0.000 1.300 224 F CB 0.392 39.334 39.000 -0.097 0.000 1.071 224 F HN 0.342 nan 8.300 nan 0.000 0.578 225 G N 0.082 108.886 108.800 0.007 0.000 2.450 225 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 225 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 225 G C 1.612 176.487 174.900 -0.042 0.000 1.130 225 G CA 1.636 46.744 45.100 0.014 0.000 0.760 225 G HN 0.382 nan 8.290 nan 0.000 0.557 226 T N -1.234 113.185 114.554 -0.226 0.000 3.107 226 T HA 0.622 4.972 4.350 -0.000 0.000 0.249 226 T C 1.259 175.814 174.700 -0.243 0.000 1.096 226 T CA 0.368 62.220 62.100 -0.414 0.000 1.012 226 T CB 0.246 68.447 68.868 -1.111 0.000 0.977 226 T HN 0.406 nan 8.240 nan 0.000 0.527 227 A N 1.231 123.957 122.820 -0.155 0.000 2.387 227 A HA 0.605 4.925 4.320 -0.000 0.000 0.251 227 A C 0.507 178.074 177.584 -0.027 0.000 1.113 227 A CA 0.007 52.015 52.037 -0.048 0.000 0.794 227 A CB -0.216 18.825 19.000 0.069 0.000 1.069 227 A HN 0.923 nan 8.150 nan 0.000 0.506 228 K N -0.453 119.955 120.400 0.013 0.000 2.535 228 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 228 K C -1.337 175.256 176.600 -0.013 0.000 0.942 228 K CA -0.396 55.883 56.287 -0.014 0.000 0.798 228 K CB 1.332 33.838 32.500 0.010 0.000 1.267 228 K HN 1.161 nan 8.250 nan 0.000 0.434 229 V N 4.006 123.894 119.914 -0.043 0.000 2.394 229 V HA 0.485 4.605 4.120 -0.000 0.000 0.282 229 V C 0.386 176.453 176.094 -0.046 0.000 1.031 229 V CA -0.883 61.388 62.300 -0.049 0.000 0.881 229 V CB 0.994 32.776 31.823 -0.069 0.000 0.982 229 V HN 0.796 nan 8.190 nan 0.000 0.451 230 L N 4.458 125.656 121.223 -0.042 0.000 2.436 230 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 230 L C 0.634 177.479 176.870 -0.042 0.000 1.168 230 L CA 0.319 55.135 54.840 -0.040 0.000 0.815 230 L CB 1.153 43.188 42.059 -0.040 0.000 1.109 230 L HN 0.885 nan 8.230 nan 0.000 0.462 243 V N 3.939 123.019 119.914 -1.389 0.000 2.567 243 V HA 0.651 4.771 4.120 -0.000 0.000 0.298 243 V C 0.465 175.691 176.094 -1.446 0.000 1.047 243 V CA -0.186 61.476 62.300 -1.065 0.000 0.880 243 V CB 1.027 32.567 31.823 -0.471 0.000 1.009 243 V HN 1.173 nan 8.190 nan 0.000 0.429 244 G N 3.078 111.369 108.800 -0.848 0.000 2.479 244 G HA2 0.245 4.205 3.960 -0.000 0.000 0.275 244 G HA3 0.245 4.205 3.960 -0.000 0.000 0.275 244 G C 0.263 175.175 174.900 0.022 0.000 1.421 244 G CA -0.154 44.875 45.100 -0.118 0.000 1.059 244 G HN 0.610 nan 8.290 nan 0.000 0.535 245 T N 0.778 115.456 114.554 0.207 0.000 2.867 245 T HA 0.326 4.676 4.350 -0.000 0.000 0.297 245 T C 1.754 176.595 174.700 0.235 0.000 0.989 245 T CA 0.370 62.615 62.100 0.241 0.000 1.159 245 T CB 1.130 70.205 68.868 0.345 0.000 0.928 245 T HN 0.751 nan 8.240 nan 0.000 0.538 246 A N 3.902 126.833 122.820 0.185 0.000 1.915 246 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 246 A C 2.103 179.766 177.584 0.131 0.000 1.198 246 A CA 1.811 53.986 52.037 0.231 0.000 0.647 246 A CB -0.660 18.375 19.000 0.059 0.000 0.825 246 A HN 0.912 nan 8.150 nan 0.000 0.456 247 Q N -2.387 117.390 119.800 -0.039 0.000 2.541 247 Q HA -0.095 4.245 4.340 -0.000 0.000 0.215 247 Q C 0.525 176.270 176.000 -0.425 0.000 0.977 247 Q CA 1.023 56.669 55.803 -0.262 0.000 0.934 247 Q CB -0.121 28.333 28.738 -0.472 0.000 0.988 247 Q HN 0.927 nan 8.270 nan 0.000 0.521 248 Y N -1.550 118.866 120.300 0.194 0.000 2.500 248 Y HA 0.179 4.729 4.550 -0.000 0.000 0.246 248 Y C 0.480 176.540 175.900 0.267 0.000 1.146 248 Y CA -0.586 57.662 58.100 0.246 0.000 1.230 248 Y CB 0.854 39.417 38.460 0.172 0.000 1.214 248 Y HN -0.215 nan 8.280 nan 0.000 0.526 249 V N 2.612 122.645 119.914 0.198 0.000 2.599 249 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 249 V C 0.716 176.619 176.094 -0.317 0.000 1.034 249 V CA -0.264 62.019 62.300 -0.029 0.000 1.115 249 V CB 0.428 32.175 31.823 -0.127 0.000 0.934 249 V HN 0.432 nan 8.190 nan 0.000 0.485 250 S N 7.508 122.889 115.700 -0.532 0.000 2.614 250 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 250 S C -1.347 172.690 174.600 -0.939 0.000 1.303 250 S CA -1.007 56.462 58.200 -1.217 0.000 1.000 250 S CB 1.201 63.963 63.200 -0.731 0.000 0.935 250 S HN 0.624 nan 8.310 nan 0.000 0.551 251 P HA -0.116 nan 4.420 nan 0.000 0.219 251 P C 1.313 178.343 177.300 -0.449 0.000 1.150 251 P CA 1.037 63.732 63.100 -0.675 0.000 0.814 251 P CB -0.089 31.235 31.700 -0.626 0.000 0.787 252 E N 0.069 120.033 120.200 -0.393 0.000 2.268 252 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 252 E C 1.875 178.332 176.600 -0.238 0.000 0.995 252 E CA 0.722 56.971 56.400 -0.252 0.000 0.836 252 E CB -1.129 28.461 29.700 -0.183 0.000 0.763 252 E HN 0.180 nan 8.360 nan 0.000 0.491 253 L N 0.699 121.747 121.223 -0.292 0.000 2.217 253 L HA 0.031 4.370 4.340 -0.000 0.000 0.211 253 L C 2.237 178.923 176.870 -0.305 0.000 1.107 253 L CA 1.110 55.792 54.840 -0.263 0.000 0.783 253 L CB -0.210 41.682 42.059 -0.278 0.000 0.919 253 L HN 0.104 nan 8.230 nan 0.000 0.442 254 L N -1.699 119.301 121.223 -0.371 0.000 2.592 254 L HA 0.075 4.415 4.340 -0.000 0.000 0.227 254 L C 1.646 178.357 176.870 -0.265 0.000 1.127 254 L CA 0.869 55.474 54.840 -0.391 0.000 0.884 254 L CB -0.601 41.157 42.059 -0.502 0.000 1.065 254 L HN 0.396 nan 8.230 nan 0.000 0.457 255 T N -5.631 108.794 114.554 -0.216 0.000 3.057 255 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 255 T C 1.374 176.002 174.700 -0.120 0.000 0.965 255 T CA -0.160 61.847 62.100 -0.155 0.000 0.978 255 T CB 0.248 69.029 68.868 -0.146 0.000 1.169 255 T HN 0.169 nan 8.240 nan 0.000 0.489 256 E N 1.160 121.287 120.200 -0.122 0.000 2.447 256 E HA 0.310 4.660 4.350 -0.000 0.000 0.204 256 E C 0.373 176.922 176.600 -0.084 0.000 0.977 256 E CA 0.342 56.688 56.400 -0.091 0.000 0.950 256 E CB 0.484 30.135 29.700 -0.083 0.000 0.975 256 E HN 0.589 nan 8.360 nan 0.000 0.496 257 K N 1.016 121.354 120.400 -0.105 0.000 3.898 257 K HA -0.136 4.184 4.320 -0.000 0.000 0.282 257 K C -0.386 176.176 176.600 -0.063 0.000 1.014 257 K CA 0.859 57.093 56.287 -0.088 0.000 0.848 257 K CB -2.597 29.862 32.500 -0.067 0.000 1.469 257 K HN 0.123 nan 8.250 nan 0.000 0.446 258 S N -1.567 114.092 115.700 -0.067 0.000 2.605 258 S HA 0.680 5.149 4.470 -0.000 0.000 0.324 258 S C -0.416 174.159 174.600 -0.041 0.000 0.978 258 S CA -0.316 57.859 58.200 -0.041 0.000 0.864 258 S CB 1.228 64.405 63.200 -0.039 0.000 1.095 258 S HN 1.966 nan 8.310 nan 0.000 0.460 259 A N 1.777 124.590 122.820 -0.011 0.000 2.306 259 A HA 0.944 5.263 4.320 -0.000 0.000 0.330 259 A C 0.264 177.852 177.584 0.007 0.000 1.146 259 A CA -0.524 51.515 52.037 0.003 0.000 0.827 259 A CB 0.157 19.187 19.000 0.050 0.000 1.178 259 A HN 1.382 nan 8.150 nan 0.000 0.490 260 C N -0.335 118.968 119.300 0.004 0.000 3.321 260 C HA 0.591 5.050 4.460 -0.000 0.000 0.363 260 C C 1.394 176.369 174.990 -0.024 0.000 1.705 260 C CA -0.835 58.173 59.018 -0.018 0.000 1.298 260 C CB 0.748 28.471 27.740 -0.030 0.000 2.086 260 C HN 0.965 nan 8.230 nan 0.000 0.438 261 K N 0.814 121.142 120.400 -0.119 0.000 2.113 261 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 261 K C 2.246 178.859 176.600 0.021 0.000 1.047 261 K CA 1.952 58.083 56.287 -0.260 0.000 0.928 261 K CB -0.397 31.844 32.500 -0.432 0.000 0.716 261 K HN 0.624 nan 8.250 nan 0.000 0.446 262 S N 0.636 116.359 115.700 0.039 0.000 2.374 262 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 262 S C 1.939 176.644 174.600 0.176 0.000 1.037 262 S CA 1.790 60.053 58.200 0.105 0.000 1.024 262 S CB -0.187 63.050 63.200 0.061 0.000 0.861 262 S HN 0.271 nan 8.310 nan 0.000 0.456 263 S N 1.161 116.942 115.700 0.135 0.000 2.399 263 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 263 S C 1.475 176.239 174.600 0.273 0.000 1.022 263 S CA 1.312 59.611 58.200 0.165 0.000 0.983 263 S CB -0.469 62.787 63.200 0.093 0.000 0.803 263 S HN 0.577 nan 8.310 nan 0.000 0.480 264 D N 1.417 121.993 120.400 0.293 0.000 2.149 264 D HA 0.035 4.675 4.640 -0.000 0.000 0.201 264 D C 1.836 178.319 176.300 0.306 0.000 0.972 264 D CA 0.619 54.816 54.000 0.329 0.000 0.835 264 D CB -0.285 40.790 40.800 0.458 0.000 0.966 264 D HN 0.327 nan 8.370 nan 0.000 0.476 265 L N -0.041 121.373 121.223 0.318 0.000 2.141 265 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 265 L C 2.493 179.503 176.870 0.234 0.000 1.094 265 L CA 0.648 55.637 54.840 0.249 0.000 0.763 265 L CB -0.277 41.904 42.059 0.204 0.000 0.908 265 L HN 0.221 nan 8.230 nan 0.000 0.437 266 W N 1.522 122.887 121.300 0.108 0.000 2.355 266 W HA -0.220 4.440 4.660 -0.000 0.000 0.309 266 W C 2.441 179.032 176.519 0.119 0.000 1.206 266 W CA 1.819 59.218 57.345 0.090 0.000 1.284 266 W CB -0.165 29.329 29.460 0.057 0.000 1.145 266 W HN 0.167 nan 8.180 nan 0.000 0.502 267 A N 1.215 124.258 122.820 0.373 0.000 1.908 267 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 267 A C 2.006 179.678 177.584 0.146 0.000 1.181 267 A CA 2.027 54.245 52.037 0.301 0.000 0.627 267 A CB -1.275 17.881 19.000 0.260 0.000 0.818 267 A HN 0.379 nan 8.150 nan 0.000 0.445 268 L N 0.238 121.532 121.223 0.119 0.000 1.989 268 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 268 L C 2.415 179.322 176.870 0.061 0.000 1.071 268 L CA 2.652 57.550 54.840 0.096 0.000 0.749 268 L CB -1.342 40.797 42.059 0.134 0.000 0.890 268 L HN 0.302 nan 8.230 nan 0.000 0.431 269 G N -1.022 107.771 108.800 -0.012 0.000 2.513 269 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 269 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 269 G C 1.626 176.469 174.900 -0.095 0.000 1.160 269 G CA 1.245 46.291 45.100 -0.090 0.000 0.767 269 G HN 0.582 nan 8.290 nan 0.000 0.571 270 C N 0.258 119.465 119.300 -0.155 0.000 2.413 270 C HA -0.004 4.456 4.460 -0.000 0.000 0.276 270 C C 2.872 177.942 174.990 0.134 0.000 1.248 270 C CA 0.686 59.662 59.018 -0.070 0.000 1.742 270 C CB -1.008 26.784 27.740 0.086 0.000 2.017 270 C HN 0.491 nan 8.230 nan 0.000 0.481 271 I N 0.458 121.124 120.570 0.160 0.000 2.252 271 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 271 I C 2.255 178.441 176.117 0.114 0.000 1.102 271 I CA 1.584 62.963 61.300 0.133 0.000 1.385 271 I CB -0.372 37.655 38.000 0.045 0.000 1.064 271 I HN 0.299 nan 8.210 nan 0.000 0.414 272 I N -0.193 120.457 120.570 0.132 0.000 2.286 272 I HA -0.332 3.837 4.170 -0.000 0.000 0.248 272 I C 2.604 178.828 176.117 0.178 0.000 1.115 272 I CA 1.510 62.898 61.300 0.147 0.000 1.392 272 I CB -0.420 37.668 38.000 0.146 0.000 1.065 272 I HN 0.241 nan 8.210 nan 0.000 0.418 273 Y N 1.430 121.795 120.300 0.108 0.000 2.242 273 Y HA -0.277 4.273 4.550 -0.000 0.000 0.291 273 Y C 2.646 178.602 175.900 0.093 0.000 1.137 273 Y CA 1.759 59.984 58.100 0.208 0.000 1.181 273 Y CB -0.311 38.165 38.460 0.027 0.000 0.989 273 Y HN 0.155 nan 8.280 nan 0.000 0.527 274 Q N -0.118 119.853 119.800 0.286 0.000 2.167 274 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 274 Q C 2.027 177.997 176.000 -0.050 0.000 0.970 274 Q CA 1.495 57.388 55.803 0.150 0.000 0.855 274 Q CB -0.132 28.697 28.738 0.152 0.000 0.911 274 Q HN 0.610 nan 8.270 nan 0.000 0.438 275 L N -0.606 120.555 121.223 -0.103 0.000 2.072 275 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 275 L C 2.257 179.037 176.870 -0.149 0.000 1.079 275 L CA 0.655 55.345 54.840 -0.249 0.000 0.752 275 L CB -0.241 41.723 42.059 -0.159 0.000 0.906 275 L HN 0.124 nan 8.230 nan 0.000 0.436 276 V N -0.236 119.549 119.914 -0.214 0.000 2.302 276 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 276 V C 2.589 178.404 176.094 -0.464 0.000 1.036 276 V CA 1.687 63.727 62.300 -0.434 0.000 1.020 276 V CB -0.684 30.494 31.823 -1.075 0.000 0.657 276 V HN 0.418 nan 8.190 nan 0.000 0.453 277 A N -0.852 121.696 122.820 -0.453 0.000 2.016 277 A HA 0.313 4.632 4.320 -0.000 0.000 0.217 277 A C 2.134 179.645 177.584 -0.121 0.000 1.162 277 A CA 1.612 53.468 52.037 -0.300 0.000 0.662 277 A CB -0.402 18.357 19.000 -0.401 0.000 0.812 277 A HN 1.182 nan 8.150 nan 0.000 0.450 278 G N -2.299 106.450 108.800 -0.084 0.000 2.213 278 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 278 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 278 G C 0.044 174.951 174.900 0.011 0.000 0.991 278 G CA 0.261 45.344 45.100 -0.029 0.000 0.629 278 G HN 0.598 nan 8.290 nan 0.000 0.517 279 L N 1.045 122.303 121.223 0.059 0.000 2.415 279 L HA 0.559 4.898 4.340 -0.000 0.000 0.256 279 L C -2.306 174.670 176.870 0.177 0.000 1.010 279 L CA -2.517 52.379 54.840 0.094 0.000 0.826 279 L CB 2.763 44.866 42.059 0.074 0.000 1.405 279 L HN -0.107 nan 8.230 nan 0.000 0.410 280 P HA 0.157 nan 4.420 nan 0.000 0.272 280 P C -2.441 174.698 177.300 -0.268 0.000 1.230 280 P CA -1.316 61.764 63.100 -0.034 0.000 0.788 280 P CB 0.453 32.058 31.700 -0.159 0.000 0.949 281 P HA -0.063 nan 4.420 nan 0.000 0.216 281 P C -0.048 176.626 177.300 -1.045 0.000 1.153 281 P CA 1.469 63.705 63.100 -1.441 0.000 0.848 281 P CB -0.108 30.293 31.700 -2.165 0.000 0.787 282 F N 0.384 120.122 119.950 -0.352 0.000 2.385 282 F HA 0.432 4.958 4.527 -0.000 0.000 0.360 282 F C 0.962 176.667 175.800 -0.158 0.000 1.122 282 F CA -0.566 57.316 58.000 -0.196 0.000 1.090 282 F CB 1.021 39.937 39.000 -0.141 0.000 1.150 282 F HN -0.357 nan 8.300 nan 0.000 0.472 283 R N 2.357 122.867 120.500 0.015 0.000 2.673 283 R HA 0.958 5.298 4.340 -0.000 0.000 0.281 283 R C -1.104 175.194 176.300 -0.003 0.000 0.991 283 R CA -1.230 54.862 56.100 -0.013 0.000 0.896 283 R CB 2.457 32.738 30.300 -0.032 0.000 1.201 283 R HN 0.742 nan 8.270 nan 0.000 0.457 284 A N 0.272 123.080 122.820 -0.020 0.000 2.511 284 A HA 0.559 4.879 4.320 -0.000 0.000 0.293 284 A C 0.491 178.058 177.584 -0.027 0.000 1.098 284 A CA -0.246 51.780 52.037 -0.018 0.000 0.643 284 A CB 0.618 19.606 19.000 -0.020 0.000 1.302 284 A HN 0.715 nan 8.150 nan 0.000 0.446 285 G N -0.365 108.424 108.800 -0.018 0.000 2.443 285 G HA2 0.195 4.155 3.960 -0.000 0.000 0.219 285 G HA3 0.195 4.155 3.960 -0.000 0.000 0.219 285 G C 0.404 175.284 174.900 -0.032 0.000 1.131 285 G CA 1.557 46.646 45.100 -0.019 0.000 0.775 285 G HN 1.362 nan 8.290 nan 0.000 0.547 286 N N -2.532 116.139 118.700 -0.047 0.000 3.157 286 N HA 0.304 5.044 4.740 -0.000 0.000 0.291 286 N C 0.386 175.798 175.510 -0.164 0.000 1.515 286 N CA -0.663 52.343 53.050 -0.074 0.000 0.807 286 N CB 0.837 39.302 38.487 -0.037 0.000 1.672 286 N HN -0.098 nan 8.380 nan 0.000 0.592 287 E N -1.292 118.760 120.200 -0.246 0.000 2.072 287 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 287 E C 1.006 177.140 176.600 -0.778 0.000 0.985 287 E CA 0.926 56.978 56.400 -0.580 0.000 0.801 287 E CB -0.273 29.061 29.700 -0.611 0.000 0.750 287 E HN 0.549 nan 8.360 nan 0.000 0.452 288 Y N 1.285 121.306 120.300 -0.464 0.000 2.151 288 Y HA -0.249 4.300 4.550 -0.000 0.000 0.284 288 Y C 1.820 177.623 175.900 -0.162 0.000 1.166 288 Y CA 1.521 59.472 58.100 -0.249 0.000 1.163 288 Y CB -0.112 38.294 38.460 -0.091 0.000 0.974 288 Y HN -0.020 nan 8.280 nan 0.000 0.511 289 L N -0.501 120.668 121.223 -0.090 0.000 2.141 289 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 289 L C 2.333 179.114 176.870 -0.149 0.000 1.094 289 L CA 1.063 55.849 54.840 -0.090 0.000 0.763 289 L CB -0.437 41.628 42.059 0.009 0.000 0.908 289 L HN 0.307 nan 8.230 nan 0.000 0.437 290 I N -1.078 119.364 120.570 -0.212 0.000 2.233 290 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 290 I C 2.315 178.389 176.117 -0.072 0.000 1.093 290 I CA 1.101 62.316 61.300 -0.142 0.000 1.380 290 I CB -0.259 37.621 38.000 -0.200 0.000 1.067 290 I HN 0.083 nan 8.210 nan 0.000 0.413 291 F N 1.013 120.825 119.950 -0.230 0.000 2.161 291 F HA -0.251 4.275 4.527 -0.000 0.000 0.300 291 F C 2.670 178.268 175.800 -0.336 0.000 1.089 291 F CA 1.264 59.088 58.000 -0.294 0.000 1.282 291 F CB -1.293 37.530 39.000 -0.294 0.000 1.010 291 F HN 0.183 nan 8.300 nan 0.000 0.485 292 Q N 0.464 120.146 119.800 -0.197 0.000 2.084 292 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 292 Q C 2.169 178.099 176.000 -0.117 0.000 0.978 292 Q CA 1.743 57.410 55.803 -0.227 0.000 0.844 292 Q CB 0.001 28.566 28.738 -0.288 0.000 0.898 292 Q HN 0.329 nan 8.270 nan 0.000 0.426 293 K N 0.000 120.357 120.400 -0.072 0.000 2.057 293 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 293 K C 2.086 178.612 176.600 -0.122 0.000 1.050 293 K CA 1.313 57.610 56.287 0.016 0.000 0.935 293 K CB -0.123 32.481 32.500 0.174 0.000 0.715 293 K HN 0.253 nan 8.250 nan 0.000 0.439 294 I N 1.799 122.139 120.570 -0.384 0.000 2.118 294 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 294 I C 2.409 178.303 176.117 -0.372 0.000 1.070 294 I CA 1.451 62.332 61.300 -0.699 0.000 1.327 294 I CB -0.466 37.191 38.000 -0.572 0.000 1.034 294 I HN 0.227 nan 8.210 nan 0.000 0.405 295 I N -1.220 119.193 120.570 -0.261 0.000 2.830 295 I HA -0.171 3.999 4.170 -0.000 0.000 0.263 295 I C 1.681 177.743 176.117 -0.091 0.000 1.230 295 I CA 1.436 62.620 61.300 -0.193 0.000 1.480 295 I CB -0.352 37.539 38.000 -0.181 0.000 1.095 295 I HN 0.139 nan 8.210 nan 0.000 0.455 296 K N 0.915 121.286 120.400 -0.048 0.000 2.358 296 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 296 K C 0.365 177.020 176.600 0.091 0.000 1.025 296 K CA -0.308 55.989 56.287 0.015 0.000 1.104 296 K CB 0.485 32.995 32.500 0.017 0.000 0.855 296 K HN 0.145 nan 8.250 nan 0.000 0.531 297 L N 2.313 123.619 121.223 0.139 0.000 3.601 297 L HA -0.202 4.138 4.340 -0.000 0.000 0.469 297 L C -0.565 176.578 176.870 0.454 0.000 1.294 297 L CA 0.852 55.915 54.840 0.371 0.000 0.829 297 L CB -1.353 40.905 42.059 0.331 0.000 1.628 297 L HN 0.280 nan 8.230 nan 0.000 0.868 298 E N 1.528 122.004 120.200 0.460 0.000 1.924 298 E HA 0.462 4.812 4.350 -0.000 0.000 0.261 298 E C -0.481 176.299 176.600 0.300 0.000 1.088 298 E CA -0.283 56.296 56.400 0.298 0.000 0.909 298 E CB 0.259 30.066 29.700 0.179 0.000 1.112 298 E HN 0.479 nan 8.360 nan 0.000 0.425 299 Y N 0.533 120.767 120.300 -0.110 0.000 2.725 299 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 299 Y C -1.927 173.745 175.900 -0.379 0.000 1.242 299 Y CA -1.585 56.272 58.100 -0.406 0.000 1.059 299 Y CB 0.937 38.790 38.460 -1.012 0.000 1.306 299 Y HN 0.191 nan 8.280 nan 0.000 0.454 300 D N 0.050 120.078 120.400 -0.620 0.000 2.609 300 D HA 0.482 5.122 4.640 -0.000 0.000 0.239 300 D C -1.713 174.368 176.300 -0.363 0.000 1.229 300 D CA -0.547 53.082 54.000 -0.618 0.000 0.808 300 D CB 1.323 41.965 40.800 -0.264 0.000 1.448 300 D HN 0.361 nan 8.370 nan 0.000 0.433 301 F N -0.388 119.485 119.950 -0.129 0.000 2.379 301 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 301 F C -1.697 174.081 175.800 -0.036 0.000 1.096 301 F CA -1.800 56.148 58.000 -0.086 0.000 1.105 301 F CB 0.144 38.890 39.000 -0.424 0.000 1.189 301 F HN 0.054 nan 8.300 nan 0.000 0.515 302 P HA 0.229 nan 4.420 nan 0.000 0.272 302 P C 0.868 178.228 177.300 0.100 0.000 1.240 302 P CA 0.174 63.344 63.100 0.117 0.000 0.791 302 P CB 0.462 32.209 31.700 0.078 0.000 0.978 303 E N 0.717 120.945 120.200 0.046 0.000 2.085 303 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 303 E C 1.687 178.298 176.600 0.018 0.000 0.994 303 E CA 2.278 58.694 56.400 0.026 0.000 0.801 303 E CB -1.456 28.251 29.700 0.012 0.000 0.743 303 E HN 0.519 nan 8.360 nan 0.000 0.453 304 K N -0.149 120.248 120.400 -0.005 0.000 2.675 304 K HA 0.529 4.849 4.320 -0.000 0.000 0.213 304 K C 0.045 176.559 176.600 -0.143 0.000 1.074 304 K CA -0.357 55.905 56.287 -0.041 0.000 1.172 304 K CB -0.983 31.491 32.500 -0.044 0.000 0.927 304 K HN 0.384 nan 8.250 nan 0.000 0.471 305 F N 1.916 121.703 119.950 -0.272 0.000 2.506 305 F HA 0.410 4.936 4.527 -0.000 0.000 0.371 305 F C -0.181 175.413 175.800 -0.343 0.000 1.078 305 F CA -1.568 56.179 58.000 -0.421 0.000 1.195 305 F CB -0.149 38.701 39.000 -0.249 0.000 1.099 305 F HN 0.308 nan 8.300 nan 0.000 0.548 306 F N 7.986 127.939 119.950 0.006 0.000 2.548 306 F HA -0.006 4.521 4.527 -0.000 0.000 0.403 306 F C -1.320 174.554 175.800 0.123 0.000 1.004 306 F CA -1.518 56.507 58.000 0.043 0.000 1.177 306 F CB -0.575 38.417 39.000 -0.013 0.000 0.974 306 F HN 0.453 nan 8.300 nan 0.000 0.541 307 P HA -0.191 nan 4.420 nan 0.000 0.215 307 P C 1.280 178.627 177.300 0.077 0.000 1.153 307 P CA 1.987 65.140 63.100 0.087 0.000 0.853 307 P CB 0.161 31.904 31.700 0.071 0.000 0.788 308 K N -0.791 119.703 120.400 0.157 0.000 2.155 308 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 308 K C 2.128 178.737 176.600 0.015 0.000 1.052 308 K CA 1.235 57.642 56.287 0.200 0.000 0.948 308 K CB -0.521 32.185 32.500 0.344 0.000 0.728 308 K HN 0.040 nan 8.250 nan 0.000 0.448 309 A N 1.851 124.541 122.820 -0.217 0.000 1.873 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 309 A C 2.127 179.642 177.584 -0.115 0.000 1.186 309 A CA 1.470 53.160 52.037 -0.579 0.000 0.616 309 A CB -0.493 18.275 19.000 -0.387 0.000 0.823 309 A HN 0.244 nan 8.150 nan 0.000 0.442 310 R N -0.048 120.442 120.500 -0.016 0.000 2.096 310 R HA -0.251 4.089 4.340 -0.000 0.000 0.240 310 R C 1.923 178.002 176.300 -0.368 0.000 1.139 310 R CA 2.335 58.116 56.100 -0.531 0.000 0.952 310 R CB -0.610 29.190 30.300 -0.834 0.000 0.854 310 R HN 0.582 nan 8.270 nan 0.000 0.436 311 D N -0.244 120.048 120.400 -0.181 0.000 2.104 311 D HA -0.215 4.424 4.640 -0.000 0.000 0.194 311 D C 1.959 178.250 176.300 -0.015 0.000 0.994 311 D CA 1.390 55.366 54.000 -0.040 0.000 0.830 311 D CB -0.070 40.798 40.800 0.114 0.000 0.959 311 D HN 0.219 nan 8.370 nan 0.000 0.452 312 L N 0.242 121.355 121.223 -0.183 0.000 1.990 312 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 312 L C 2.294 179.069 176.870 -0.158 0.000 1.072 312 L CA 1.572 56.143 54.840 -0.449 0.000 0.755 312 L CB -0.886 40.729 42.059 -0.739 0.000 0.889 312 L HN 0.098 nan 8.230 nan 0.000 0.432 313 V N -0.008 119.860 119.914 -0.077 0.000 2.392 313 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 313 V C 2.484 178.632 176.094 0.089 0.000 1.059 313 V CA 2.058 64.387 62.300 0.049 0.000 1.051 313 V CB -0.835 31.131 31.823 0.239 0.000 0.658 313 V HN 0.543 nan 8.190 nan 0.000 0.455 314 E N -0.209 120.051 120.200 0.100 0.000 2.338 314 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 314 E C 1.892 178.548 176.600 0.093 0.000 1.007 314 E CA 0.664 57.150 56.400 0.144 0.000 0.849 314 E CB -0.058 29.691 29.700 0.081 0.000 0.774 314 E HN 0.601 nan 8.360 nan 0.000 0.506 315 K N -0.046 120.388 120.400 0.057 0.000 2.374 315 K HA 0.138 4.457 4.320 -0.000 0.000 0.196 315 K C 1.592 178.227 176.600 0.058 0.000 1.023 315 K CA 0.069 56.395 56.287 0.066 0.000 1.103 315 K CB 0.562 33.110 32.500 0.081 0.000 0.848 315 K HN 0.072 nan 8.250 nan 0.000 0.528 316 L N 0.114 121.353 121.223 0.026 0.000 2.445 316 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 316 L C 0.736 177.587 176.870 -0.032 0.000 1.053 316 L CA 0.102 54.950 54.840 0.014 0.000 0.841 316 L CB 0.209 42.257 42.059 -0.019 0.000 1.074 316 L HN 0.042 nan 8.230 nan 0.000 0.479 317 L N 2.459 123.580 121.223 -0.170 0.000 2.384 317 L HA 0.185 4.525 4.340 -0.000 0.000 0.258 317 L C -0.961 175.958 176.870 0.081 0.000 1.266 317 L CA -0.206 54.388 54.840 -0.410 0.000 1.162 317 L CB -0.175 41.539 42.059 -0.575 0.000 1.375 317 L HN -0.043 nan 8.230 nan 0.000 0.420 318 V N 2.681 122.776 119.914 0.301 0.000 2.487 318 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 318 V C 1.124 177.438 176.094 0.367 0.000 1.028 318 V CA -0.575 61.901 62.300 0.292 0.000 0.860 318 V CB 2.326 34.258 31.823 0.183 0.000 0.991 318 V HN 0.558 nan 8.190 nan 0.000 0.427 319 L N 1.315 122.699 121.223 0.268 0.000 2.042 319 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 319 L C 1.295 178.196 176.870 0.052 0.000 1.076 319 L CA 1.346 56.258 54.840 0.121 0.000 0.749 319 L CB -0.056 42.040 42.059 0.061 0.000 0.893 319 L HN 0.742 nan 8.230 nan 0.000 0.432 320 D N 0.478 120.920 120.400 0.069 0.000 2.367 320 D HA 0.124 4.763 4.640 -0.000 0.000 0.255 320 D C 1.065 177.399 176.300 0.056 0.000 1.300 320 D CA 0.514 54.539 54.000 0.041 0.000 0.959 320 D CB 1.421 42.245 40.800 0.041 0.000 1.064 320 D HN 0.162 nan 8.370 nan 0.000 0.509 321 A N 3.234 126.072 122.820 0.030 0.000 1.927 321 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 321 A C 2.046 179.657 177.584 0.045 0.000 1.185 321 A CA 2.342 54.404 52.037 0.043 0.000 0.639 321 A CB -0.992 18.009 19.000 0.002 0.000 0.820 321 A HN 0.654 nan 8.150 nan 0.000 0.451 322 T N -3.891 110.679 114.554 0.026 0.000 3.163 322 T HA 0.268 4.618 4.350 -0.000 0.000 0.260 322 T C 0.998 175.716 174.700 0.030 0.000 1.156 322 T CA 1.652 63.765 62.100 0.022 0.000 1.072 322 T CB -0.389 68.486 68.868 0.011 0.000 0.937 322 T HN 0.619 nan 8.240 nan 0.000 0.528 323 K N 0.882 121.310 120.400 0.046 0.000 2.646 323 K HA 0.433 4.753 4.320 -0.000 0.000 0.206 323 K C 0.398 177.037 176.600 0.064 0.000 1.069 323 K CA -0.629 55.688 56.287 0.050 0.000 1.067 323 K CB -0.045 32.487 32.500 0.053 0.000 0.807 323 K HN 0.509 nan 8.250 nan 0.000 0.482 324 R N 0.333 120.874 120.500 0.068 0.000 2.312 324 R HA 0.422 4.762 4.340 -0.000 0.000 0.311 324 R C -0.458 175.866 176.300 0.040 0.000 1.004 324 R CA -1.019 55.127 56.100 0.077 0.000 0.902 324 R CB 1.136 31.504 30.300 0.113 0.000 1.073 324 R HN 0.269 nan 8.270 nan 0.000 0.457 325 L N 2.447 123.696 121.223 0.042 0.000 2.601 325 L HA 0.005 4.345 4.340 -0.000 0.000 0.277 325 L C 1.269 178.106 176.870 -0.055 0.000 1.219 325 L CA 2.114 56.965 54.840 0.018 0.000 0.915 325 L CB 0.473 42.569 42.059 0.062 0.000 1.160 325 L HN 0.984 nan 8.230 nan 0.000 0.494 326 G N 1.893 110.602 108.800 -0.152 0.000 2.259 326 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 326 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 326 G C 0.517 175.242 174.900 -0.291 0.000 1.001 326 G CA -0.083 44.771 45.100 -0.410 0.000 0.627 326 G HN 0.777 nan 8.290 nan 0.000 0.501 327 C N 1.643 120.879 119.300 -0.108 0.000 2.657 327 C HA 0.597 5.056 4.460 -0.000 0.000 0.404 327 C C 2.294 177.264 174.990 -0.033 0.000 1.291 327 C CA 0.864 59.856 59.018 -0.044 0.000 2.218 327 C CB 0.806 28.543 27.740 -0.005 0.000 2.687 327 C HN 0.889 nan 8.230 nan 0.000 0.634 328 E N 1.031 121.226 120.200 -0.008 0.000 2.130 328 E HA -0.235 4.114 4.350 -0.000 0.000 0.196 328 E C 1.485 178.086 176.600 0.002 0.000 0.998 328 E CA 2.068 58.471 56.400 0.005 0.000 0.806 328 E CB -0.515 29.191 29.700 0.011 0.000 0.738 328 E HN 0.878 nan 8.360 nan 0.000 0.459 329 E N -0.413 119.787 120.200 0.001 0.000 2.204 329 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 329 E C 1.647 178.251 176.600 0.006 0.000 0.990 329 E CA 1.106 57.508 56.400 0.005 0.000 0.821 329 E CB 0.084 29.787 29.700 0.006 0.000 0.750 329 E HN 0.472 nan 8.360 nan 0.000 0.477 330 M N 0.341 119.941 119.600 0.001 0.000 2.475 330 M HA 0.102 4.582 4.480 -0.000 0.000 0.261 330 M C -0.424 175.875 176.300 -0.001 0.000 1.177 330 M CA 0.372 55.674 55.300 0.004 0.000 0.979 330 M CB 0.247 32.850 32.600 0.005 0.000 1.482 330 M HN -0.077 nan 8.290 nan 0.000 0.484 331 E N -0.566 119.633 120.200 -0.001 0.000 3.303 331 E HA -0.131 4.219 4.350 -0.000 0.000 0.302 331 E C 0.713 177.312 176.600 -0.002 0.000 0.902 331 E CA 0.847 57.249 56.400 0.004 0.000 1.042 331 E CB -2.434 27.272 29.700 0.010 0.000 1.528 331 E HN 0.708 nan 8.360 nan 0.000 0.424 332 G N -0.195 108.588 108.800 -0.028 0.000 2.598 332 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.244 332 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.244 332 G C 0.422 175.230 174.900 -0.152 0.000 1.302 332 G CA 0.204 45.275 45.100 -0.049 0.000 0.903 332 G HN 0.127 nan 8.290 nan 0.000 0.575 333 Y N 1.821 122.119 120.300 -0.003 0.000 2.509 333 Y HA 0.135 4.685 4.550 -0.000 0.000 0.293 333 Y C 2.937 178.770 175.900 -0.111 0.000 1.133 333 Y CA 1.861 59.926 58.100 -0.058 0.000 1.283 333 Y CB -0.433 37.973 38.460 -0.089 0.000 1.001 333 Y HN 0.722 nan 8.280 nan 0.000 0.555 334 G N 1.049 109.865 108.800 0.026 0.000 2.511 334 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 334 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 334 G C -0.507 174.386 174.900 -0.012 0.000 1.218 334 G CA 0.963 46.053 45.100 -0.016 0.000 0.788 334 G HN 0.262 nan 8.290 nan 0.000 0.560 335 P HA -0.078 nan 4.420 nan 0.000 0.215 335 P C 2.063 179.423 177.300 0.099 0.000 1.153 335 P CA 0.668 63.798 63.100 0.050 0.000 0.853 335 P CB -0.120 31.602 31.700 0.036 0.000 0.788 336 L N 0.335 121.592 121.223 0.057 0.000 2.012 336 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 336 L C 1.809 178.832 176.870 0.256 0.000 1.073 336 L CA 2.063 56.988 54.840 0.141 0.000 0.748 336 L CB -1.233 40.825 42.059 -0.002 0.000 0.891 336 L HN -0.174 nan 8.230 nan 0.000 0.431 337 K N -0.572 119.804 120.400 -0.041 0.000 2.362 337 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 337 K C 1.835 178.575 176.600 0.233 0.000 1.046 337 K CA 0.896 56.994 56.287 -0.316 0.000 0.952 337 K CB -0.257 31.505 32.500 -1.230 0.000 0.753 337 K HN 0.479 nan 8.250 nan 0.000 0.466 338 A N 0.792 123.745 122.820 0.221 0.000 2.169 338 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 338 A C 0.517 178.303 177.584 0.336 0.000 1.153 338 A CA 0.008 52.201 52.037 0.259 0.000 0.756 338 A CB -0.455 18.627 19.000 0.136 0.000 0.813 338 A HN 0.296 nan 8.150 nan 0.000 0.471 339 H N 0.757 120.041 119.070 0.358 0.000 3.092 339 H HA -0.006 4.550 4.556 -0.000 0.000 0.332 339 H C -1.684 173.779 175.328 0.224 0.000 1.029 339 H CA -0.574 55.631 56.048 0.261 0.000 1.376 339 H CB 0.859 30.759 29.762 0.231 0.000 1.329 339 H HN 0.022 nan 8.280 nan 0.000 0.598 340 P HA -0.205 nan 4.420 nan 0.000 0.217 340 P C 1.416 178.811 177.300 0.157 0.000 1.148 340 P CA 1.102 64.173 63.100 -0.049 0.000 0.834 340 P CB -0.197 31.394 31.700 -0.181 0.000 0.783 341 F N -0.629 119.446 119.950 0.208 0.000 2.250 341 F HA -0.140 4.386 4.527 -0.000 0.000 0.301 341 F C 1.261 177.022 175.800 -0.065 0.000 1.077 341 F CA 1.294 59.297 58.000 0.005 0.000 1.348 341 F CB -0.635 38.229 39.000 -0.227 0.000 1.040 341 F HN -0.167 nan 8.300 nan 0.000 0.509 342 F N 0.057 120.097 119.950 0.150 0.000 2.641 342 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 342 F C 1.758 177.570 175.800 0.020 0.000 1.098 342 F CA -0.309 57.688 58.000 -0.004 0.000 1.318 342 F CB -1.016 38.184 39.000 0.334 0.000 1.035 342 F HN -0.109 nan 8.300 nan 0.000 0.551 343 E N 1.098 121.396 120.200 0.163 0.000 2.095 343 E HA -0.284 4.066 4.350 -0.000 0.000 0.212 343 E C 2.264 178.903 176.600 0.064 0.000 1.044 343 E CA 2.545 59.013 56.400 0.113 0.000 0.857 343 E CB -0.187 29.546 29.700 0.055 0.000 0.764 343 E HN 0.296 nan 8.360 nan 0.000 0.462 344 S N -0.733 114.962 115.700 -0.008 0.000 2.607 344 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 344 S C 0.581 175.132 174.600 -0.082 0.000 0.969 344 S CA -0.179 57.998 58.200 -0.039 0.000 0.927 344 S CB 0.038 63.199 63.200 -0.064 0.000 0.772 344 S HN 0.006 nan 8.310 nan 0.000 0.533 345 V N 2.445 122.279 119.914 -0.133 0.000 2.614 345 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 345 V C 0.412 176.316 176.094 -0.318 0.000 1.049 345 V CA -0.026 62.066 62.300 -0.346 0.000 1.038 345 V CB 1.100 32.468 31.823 -0.758 0.000 0.980 345 V HN 0.352 nan 8.190 nan 0.000 0.481 346 T N 5.346 119.737 114.554 -0.272 0.000 2.853 346 T HA 0.191 4.541 4.350 -0.000 0.000 0.317 346 T C 0.423 175.051 174.700 -0.120 0.000 1.059 346 T CA -0.140 61.899 62.100 -0.101 0.000 0.954 346 T CB 0.218 69.069 68.868 -0.028 0.000 0.994 346 T HN 0.714 nan 8.240 nan 0.000 0.479 347 W N 1.344 122.639 121.300 -0.008 0.000 2.436 347 W HA 0.031 4.691 4.660 -0.000 0.000 0.284 347 W C 1.752 178.274 176.519 0.005 0.000 1.225 347 W CA 0.131 57.466 57.345 -0.017 0.000 1.271 347 W CB -0.190 29.253 29.460 -0.028 0.000 1.114 347 W HN 0.597 nan 8.180 nan 0.000 0.559 348 E N 0.599 120.936 120.200 0.229 0.000 2.396 348 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 348 E C 0.589 177.236 176.600 0.080 0.000 1.023 348 E CA 1.228 57.709 56.400 0.133 0.000 0.857 348 E CB -0.583 29.175 29.700 0.097 0.000 0.775 348 E HN 0.366 nan 8.360 nan 0.000 0.525 349 N N -0.929 117.816 118.700 0.074 0.000 2.609 349 N HA 0.010 4.750 4.740 -0.000 0.000 0.251 349 N C 0.136 175.690 175.510 0.074 0.000 1.526 349 N CA -0.048 53.028 53.050 0.043 0.000 0.931 349 N CB -0.877 37.622 38.487 0.020 0.000 1.460 349 N HN 0.041 nan 8.380 nan 0.000 0.526 350 L N -0.013 121.280 121.223 0.116 0.000 2.127 350 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 350 L C 2.454 179.512 176.870 0.314 0.000 1.089 350 L CA 1.426 56.374 54.840 0.179 0.000 0.757 350 L CB -0.565 41.578 42.059 0.139 0.000 0.899 350 L HN 0.522 nan 8.230 nan 0.000 0.434 351 H N -0.122 118.969 119.070 0.034 0.000 2.457 351 H HA -0.194 4.362 4.556 -0.000 0.000 0.297 351 H C 1.911 177.093 175.328 -0.242 0.000 1.092 351 H CA 1.233 57.128 56.048 -0.255 0.000 1.309 351 H CB 0.462 29.949 29.762 -0.458 0.000 1.382 351 H HN 0.357 nan 8.280 nan 0.000 0.535 352 Q N 0.300 120.039 119.800 -0.101 0.000 2.408 352 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 352 Q C 0.220 176.241 176.000 0.035 0.000 0.919 352 Q CA 0.092 55.830 55.803 -0.109 0.000 0.932 352 Q CB 0.657 29.349 28.738 -0.077 0.000 1.058 352 Q HN 0.532 nan 8.270 nan 0.000 0.517 353 Q N -0.395 119.504 119.800 0.165 0.000 2.317 353 Q HA 0.268 4.608 4.340 -0.000 0.000 0.229 353 Q C -0.549 175.535 176.000 0.139 0.000 0.984 353 Q CA 0.035 55.929 55.803 0.153 0.000 0.911 353 Q CB 1.019 29.889 28.738 0.220 0.000 1.217 353 Q HN -0.022 nan 8.270 nan 0.000 0.501 354 T N 3.024 117.545 114.554 -0.056 0.000 2.771 354 T HA 0.307 4.657 4.350 -0.000 0.000 0.291 354 T C -2.305 172.088 174.700 -0.512 0.000 0.954 354 T CA -1.319 60.664 62.100 -0.195 0.000 1.045 354 T CB 0.711 69.479 68.868 -0.166 0.000 0.917 354 T HN 0.310 nan 8.240 nan 0.000 0.484 355 P HA 0.201 nan 4.420 nan 0.000 0.268 355 P C -2.323 174.540 177.300 -0.728 0.000 1.205 355 P CA -1.234 61.138 63.100 -1.212 0.000 0.771 355 P CB -0.202 31.004 31.700 -0.822 0.000 0.858 356 P HA 0.152 nan 4.420 nan 0.000 0.271 356 P C -0.070 177.070 177.300 -0.267 0.000 1.220 356 P CA 0.091 62.958 63.100 -0.388 0.000 0.768 356 P CB 0.296 31.802 31.700 -0.325 0.000 0.848 357 K N 1.384 121.665 120.400 -0.199 0.000 2.140 357 K HA 0.775 5.095 4.320 -0.000 0.000 0.237 357 K C 0.370 176.894 176.600 -0.126 0.000 1.045 357 K CA 0.540 56.741 56.287 -0.143 0.000 0.896 357 K CB -0.066 32.369 32.500 -0.109 0.000 1.122 357 K HN 0.797 nan 8.250 nan 0.000 0.503 358 L N 0.000 121.165 121.223 -0.097 0.000 2.949 358 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 358 L CA 0.000 nan 54.840 nan 0.000 0.813 358 L CB 0.000 nan 42.059 nan 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502