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 3ofn_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNL DVXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 T N -4.295 110.278 114.554 0.032 0.000 2.922 2 T HA 0.650 5.000 4.350 0.000 0.000 0.281 2 T C 1.612 176.331 174.700 0.031 0.000 1.005 2 T CA 0.400 62.513 62.100 0.022 0.000 0.982 2 T CB 0.814 69.693 68.868 0.018 0.000 1.158 2 T HN 1.405 nan 8.240 nan 0.000 0.566 3 L N 0.094 121.325 121.223 0.014 0.000 2.083 3 L HA 0.218 4.559 4.340 0.000 0.000 0.209 3 L C 3.237 180.145 176.870 0.063 0.000 1.083 3 L CA 2.654 57.505 54.840 0.018 0.000 0.752 3 L CB -2.684 39.367 42.059 -0.013 0.000 0.899 3 L HN 1.160 nan 8.230 nan 0.000 0.433 4 K N -0.379 120.050 120.400 0.047 0.000 1.973 4 K HA -0.204 4.116 4.320 0.000 0.000 0.210 4 K C 2.086 178.719 176.600 0.056 0.000 1.045 4 K CA 1.386 57.703 56.287 0.049 0.000 0.937 4 K CB -1.182 31.337 32.500 0.032 0.000 0.721 4 K HN 0.771 nan 8.250 nan 0.000 0.438 5 E N 0.156 120.387 120.200 0.052 0.000 2.114 5 E HA -0.171 4.179 4.350 0.000 0.000 0.199 5 E C 2.124 178.772 176.600 0.080 0.000 1.008 5 E CA 1.543 57.977 56.400 0.057 0.000 0.810 5 E CB -0.360 29.373 29.700 0.056 0.000 0.739 5 E HN 0.289 nan 8.360 nan 0.000 0.456 6 V N 0.940 120.925 119.914 0.117 0.000 2.270 6 V HA -0.278 3.842 4.120 0.000 0.000 0.245 6 V C 2.651 178.825 176.094 0.133 0.000 1.043 6 V CA 2.431 64.839 62.300 0.179 0.000 1.014 6 V CB -1.041 30.926 31.823 0.240 0.000 0.645 6 V HN 0.498 nan 8.190 nan 0.000 0.447 7 E N -0.515 119.773 120.200 0.148 0.000 2.097 7 E HA -0.342 4.008 4.350 0.000 0.000 0.196 7 E C 2.131 178.739 176.600 0.013 0.000 1.000 7 E CA 3.149 59.610 56.400 0.102 0.000 0.804 7 E CB -0.881 28.895 29.700 0.126 0.000 0.740 7 E HN 0.649 nan 8.360 nan 0.000 0.454 8 M N 0.107 119.715 119.600 0.013 0.000 2.200 8 M HA 0.369 4.849 4.480 0.000 0.000 0.265 8 M C 2.671 178.941 176.300 -0.049 0.000 1.066 8 M CA 2.634 57.925 55.300 -0.014 0.000 1.127 8 M CB -1.454 31.146 32.600 -0.000 0.000 1.379 8 M HN 0.758 nan 8.290 nan 0.000 0.420 9 R N -0.168 120.297 120.500 -0.058 0.000 2.310 9 R HA 0.536 4.876 4.340 0.000 0.000 0.202 9 R C 1.702 177.820 176.300 -0.305 0.000 0.933 9 R CA 1.219 57.240 56.100 -0.132 0.000 1.054 9 R CB -1.094 29.162 30.300 -0.074 0.000 0.985 9 R HN 0.783 nan 8.270 nan 0.000 0.489 10 L N -1.067 120.012 121.223 -0.240 0.000 2.349 10 L HA 0.301 4.641 4.340 0.000 0.000 0.200 10 L C 2.662 179.406 176.870 -0.210 0.000 1.064 10 L CA 2.192 56.851 54.840 -0.303 0.000 0.821 10 L CB -0.403 41.550 42.059 -0.176 0.000 1.027 10 L HN 0.268 nan 8.230 nan 0.000 0.476 11 K N 0.031 120.344 120.400 -0.146 0.000 2.057 11 K HA -0.117 4.203 4.320 0.000 0.000 0.207 11 K C 2.219 178.758 176.600 -0.101 0.000 1.049 11 K CA 1.819 58.039 56.287 -0.113 0.000 0.931 11 K CB -1.822 30.628 32.500 -0.084 0.000 0.714 11 K HN 0.725 nan 8.250 nan 0.000 0.440 12 S N 0.481 116.120 115.700 -0.102 0.000 2.400 12 S HA -0.097 4.373 4.470 0.000 0.000 0.232 12 S C 2.138 176.679 174.600 -0.098 0.000 1.025 12 S CA 1.442 59.590 58.200 -0.086 0.000 0.993 12 S CB -0.461 62.694 63.200 -0.077 0.000 0.808 12 S HN 0.512 nan 8.310 nan 0.000 0.478 13 I N 1.922 122.405 120.570 -0.145 0.000 2.406 13 I HA -0.015 4.155 4.170 0.000 0.000 0.249 13 I C 3.166 179.222 176.117 -0.101 0.000 1.122 13 I CA 1.196 62.413 61.300 -0.139 0.000 1.431 13 I CB -0.556 37.305 38.000 -0.233 0.000 1.087 13 I HN 0.495 nan 8.210 nan 0.000 0.424 14 K N 0.681 121.016 120.400 -0.108 0.000 2.280 14 K HA -0.194 4.126 4.320 0.000 0.000 0.202 14 K C 1.562 178.127 176.600 -0.058 0.000 1.047 14 K CA 1.890 58.131 56.287 -0.078 0.000 0.942 14 K CB -1.227 31.221 32.500 -0.087 0.000 0.739 14 K HN 0.394 nan 8.250 nan 0.000 0.457 15 N N 0.099 118.764 118.700 -0.059 0.000 2.039 15 N HA -0.075 4.665 4.740 0.000 0.000 0.193 15 N C 2.162 177.651 175.510 -0.035 0.000 1.044 15 N CA 2.385 55.409 53.050 -0.044 0.000 0.847 15 N CB -0.477 37.984 38.487 -0.043 0.000 1.030 15 N HN 0.418 nan 8.380 nan 0.000 0.422 16 I N 0.738 121.286 120.570 -0.036 0.000 2.381 16 I HA -0.184 3.987 4.170 0.000 0.000 0.255 16 I C 2.249 178.353 176.117 -0.022 0.000 1.140 16 I CA 1.793 63.077 61.300 -0.026 0.000 1.404 16 I CB -1.025 36.960 38.000 -0.026 0.000 1.075 16 I HN 0.252 nan 8.210 nan 0.000 0.433 17 E N 1.131 121.316 120.200 -0.025 0.000 2.046 17 E HA -0.197 4.153 4.350 0.000 0.000 0.190 17 E C 2.591 179.180 176.600 -0.018 0.000 0.982 17 E CA 1.914 58.302 56.400 -0.020 0.000 0.800 17 E CB -0.074 29.613 29.700 -0.022 0.000 0.756 17 E HN 0.764 nan 8.360 nan 0.000 0.449 18 K N 0.869 121.256 120.400 -0.022 0.000 2.217 18 K HA -0.029 4.291 4.320 0.000 0.000 0.202 18 K C 2.001 178.591 176.600 -0.016 0.000 1.051 18 K CA 1.042 57.317 56.287 -0.019 0.000 0.952 18 K CB -0.525 31.962 32.500 -0.021 0.000 0.736 18 K HN 0.035 nan 8.250 nan 0.000 0.453 19 I N 2.514 123.075 120.570 -0.016 0.000 2.163 19 I HA -0.195 3.975 4.170 0.000 0.000 0.240 19 I C 2.899 179.010 176.117 -0.011 0.000 1.081 19 I CA 2.450 63.742 61.300 -0.013 0.000 1.353 19 I CB -1.436 36.555 38.000 -0.014 0.000 1.054 19 I HN 0.581 nan 8.210 nan 0.000 0.407 20 T N -0.668 113.880 114.554 -0.011 0.000 2.812 20 T HA -0.096 4.254 4.350 0.000 0.000 0.264 20 T C 2.165 176.859 174.700 -0.009 0.000 1.042 20 T CA 1.905 64.000 62.100 -0.009 0.000 1.140 20 T CB -0.683 68.180 68.868 -0.008 0.000 0.870 20 T HN 0.320 nan 8.240 nan 0.000 0.445 21 K N 1.367 121.761 120.400 -0.010 0.000 2.097 21 K HA -0.022 4.298 4.320 0.000 0.000 0.206 21 K C 2.482 179.076 176.600 -0.009 0.000 1.049 21 K CA 1.962 58.243 56.287 -0.009 0.000 0.933 21 K CB -1.806 30.688 32.500 -0.010 0.000 0.717 21 K HN 0.581 nan 8.250 nan 0.000 0.442 22 T N 0.314 114.863 114.554 -0.009 0.000 2.904 22 T HA -0.035 4.316 4.350 0.000 0.000 0.267 22 T C 2.058 176.754 174.700 -0.007 0.000 1.059 22 T CA 1.479 63.575 62.100 -0.008 0.000 1.137 22 T CB -0.170 68.693 68.868 -0.008 0.000 0.879 22 T HN 0.439 nan 8.240 nan 0.000 0.467 23 M N 1.145 120.741 119.600 -0.007 0.000 2.254 23 M HA 0.106 4.586 4.480 0.000 0.000 0.265 23 M C 2.103 178.397 176.300 -0.011 0.000 1.066 23 M CA 1.355 56.650 55.300 -0.007 0.000 1.123 23 M CB -0.135 32.461 32.600 -0.007 0.000 1.388 23 M HN -0.053 nan 8.290 nan 0.000 0.425 24 K N 0.193 120.586 120.400 -0.011 0.000 2.147 24 K HA -0.180 4.140 4.320 0.000 0.000 0.205 24 K C 1.711 178.303 176.600 -0.014 0.000 1.049 24 K CA 1.820 58.099 56.287 -0.014 0.000 0.936 24 K CB -0.373 32.120 32.500 -0.012 0.000 0.722 24 K HN 0.428 nan 8.250 nan 0.000 0.446 25 I N 0.178 120.742 120.570 -0.010 0.000 2.585 25 I HA 0.093 4.263 4.170 0.000 0.000 0.254 25 I C 2.593 178.706 176.117 -0.007 0.000 1.129 25 I CA 1.517 62.812 61.300 -0.009 0.000 1.455 25 I CB -1.380 36.616 38.000 -0.006 0.000 1.111 25 I HN 0.157 nan 8.210 nan 0.000 0.433 26 V N 0.117 120.027 119.914 -0.006 0.000 2.913 26 V HA 0.362 4.482 4.120 0.000 0.000 0.260 26 V C 2.256 178.347 176.094 -0.005 0.000 1.098 26 V CA 2.196 64.494 62.300 -0.002 0.000 1.121 26 V CB -0.967 30.856 31.823 -0.000 0.000 0.714 26 V HN 0.897 nan 8.190 nan 0.000 0.487 27 A N -1.398 121.414 122.820 -0.015 0.000 2.545 27 A HA 0.463 4.783 4.320 0.000 0.000 0.277 27 A C 1.989 179.553 177.584 -0.033 0.000 1.301 27 A CA 0.852 52.871 52.037 -0.029 0.000 0.935 27 A CB 0.143 19.120 19.000 -0.040 0.000 1.093 27 A HN 0.420 nan 8.150 nan 0.000 0.519 28 S N -0.488 115.200 115.700 -0.020 0.000 2.398 28 S HA -0.070 4.400 4.470 0.000 0.000 0.220 28 S C 1.937 176.530 174.600 -0.013 0.000 1.046 28 S CA 1.693 59.882 58.200 -0.018 0.000 0.953 28 S CB -0.180 63.013 63.200 -0.012 0.000 0.856 28 S HN 0.633 nan 8.310 nan 0.000 0.506 29 T N 1.952 116.503 114.554 -0.004 0.000 2.951 29 T HA 0.031 4.381 4.350 0.000 0.000 0.268 29 T C 2.060 176.767 174.700 0.012 0.000 1.073 29 T CA 1.271 63.375 62.100 0.006 0.000 1.134 29 T CB -0.348 68.526 68.868 0.010 0.000 0.884 29 T HN 0.453 nan 8.240 nan 0.000 0.479 30 R N 0.631 121.134 120.500 0.005 0.000 2.323 30 R HA 0.632 4.972 4.340 0.000 0.000 0.198 30 R C 2.023 178.292 176.300 -0.051 0.000 0.988 30 R CA 0.981 57.086 56.100 0.008 0.000 1.041 30 R CB -1.728 28.575 30.300 0.005 0.000 0.926 30 R HN 0.573 nan 8.270 nan 0.000 0.476 31 L N -2.903 118.291 121.223 -0.047 0.000 2.653 31 L HA 0.381 4.721 4.340 0.000 0.000 0.230 31 L C 2.399 179.252 176.870 -0.028 0.000 1.055 31 L CA 1.177 55.974 54.840 -0.071 0.000 0.880 31 L CB -0.464 41.551 42.059 -0.072 0.000 1.195 31 L HN 0.397 nan 8.230 nan 0.000 0.492 32 S N 0.119 115.815 115.700 -0.008 0.000 2.425 32 S HA 0.051 4.521 4.470 0.000 0.000 0.225 32 S C 2.504 177.118 174.600 0.022 0.000 1.024 32 S CA 1.326 59.529 58.200 0.005 0.000 0.951 32 S CB -0.065 63.137 63.200 0.004 0.000 0.796 32 S HN 0.840 nan 8.310 nan 0.000 0.498 33 K N 1.316 121.736 120.400 0.034 0.000 2.217 33 K HA 0.344 4.664 4.320 0.000 0.000 0.202 33 K C 2.084 178.734 176.600 0.083 0.000 1.051 33 K CA 1.194 57.513 56.287 0.054 0.000 0.952 33 K CB -1.030 31.506 32.500 0.061 0.000 0.736 33 K HN 0.415 nan 8.250 nan 0.000 0.453 34 A N 0.817 123.698 122.820 0.102 0.000 2.016 34 A HA 0.210 4.530 4.320 0.000 0.000 0.217 34 A C 2.414 180.054 177.584 0.092 0.000 1.162 34 A CA 1.601 53.731 52.037 0.155 0.000 0.662 34 A CB -0.531 18.552 19.000 0.138 0.000 0.812 34 A HN 0.684 nan 8.150 nan 0.000 0.450 35 E N -0.197 120.033 120.200 0.049 0.000 2.153 35 E HA -0.165 4.185 4.350 0.000 0.000 0.194 35 E C 2.127 178.751 176.600 0.039 0.000 0.988 35 E CA 2.244 58.665 56.400 0.036 0.000 0.811 35 E CB -1.245 28.467 29.700 0.020 0.000 0.746 35 E HN 0.833 nan 8.360 nan 0.000 0.466 36 K N -0.018 120.407 120.400 0.042 0.000 2.148 36 K HA 0.461 4.781 4.320 0.000 0.000 0.204 36 K C 2.333 178.956 176.600 0.039 0.000 1.050 36 K CA 1.471 57.780 56.287 0.036 0.000 0.942 36 K CB -0.468 32.052 32.500 0.033 0.000 0.724 36 K HN 0.862 nan 8.250 nan 0.000 0.446 37 A N -0.338 122.514 122.820 0.053 0.000 2.387 37 A HA 0.439 4.760 4.320 0.000 0.000 0.234 37 A C 2.236 179.854 177.584 0.057 0.000 1.253 37 A CA 1.043 53.111 52.037 0.051 0.000 0.894 37 A CB -0.190 18.842 19.000 0.052 0.000 0.963 37 A HN 0.562 nan 8.150 nan 0.000 0.508 38 K N -0.645 119.791 120.400 0.059 0.000 2.137 38 K HA 0.331 4.651 4.320 0.000 0.000 0.202 38 K C 1.926 178.553 176.600 0.045 0.000 1.052 38 K CA 1.474 57.795 56.287 0.057 0.000 0.961 38 K CB -1.369 31.162 32.500 0.052 0.000 0.741 38 K HN 0.980 nan 8.250 nan 0.000 0.452 39 I N 0.078 120.671 120.570 0.038 0.000 2.731 39 I HA 0.076 4.246 4.170 0.000 0.000 0.260 39 I C 2.578 178.713 176.117 0.030 0.000 1.138 39 I CA 1.721 63.041 61.300 0.033 0.000 1.461 39 I CB -0.677 37.340 38.000 0.028 0.000 1.128 39 I HN 0.373 nan 8.210 nan 0.000 0.438 40 S N 1.044 116.761 115.700 0.029 0.000 2.368 40 S HA -0.029 4.441 4.470 0.000 0.000 0.225 40 S C 2.515 177.130 174.600 0.025 0.000 1.030 40 S CA 1.534 59.749 58.200 0.025 0.000 0.999 40 S CB -0.495 62.719 63.200 0.023 0.000 0.844 40 S HN 1.007 nan 8.310 nan 0.000 0.459 41 A N 1.363 124.198 122.820 0.025 0.000 2.016 41 A HA 0.111 4.431 4.320 0.000 0.000 0.217 41 A C 2.168 179.760 177.584 0.013 0.000 1.162 41 A CA 1.668 53.715 52.037 0.017 0.000 0.662 41 A CB -0.842 18.162 19.000 0.007 0.000 0.812 41 A HN 0.506 nan 8.150 nan 0.000 0.450 42 K N 0.143 120.557 120.400 0.022 0.000 2.211 42 K HA -0.038 4.282 4.320 0.000 0.000 0.203 42 K C 1.933 178.553 176.600 0.033 0.000 1.050 42 K CA 1.933 58.236 56.287 0.028 0.000 0.945 42 K CB -0.391 32.133 32.500 0.039 0.000 0.732 42 K HN 0.387 nan 8.250 nan 0.000 0.451 43 K N -0.434 119.985 120.400 0.032 0.000 2.116 43 K HA 0.239 4.559 4.320 0.000 0.000 0.203 43 K C 1.807 178.430 176.600 0.039 0.000 1.052 43 K CA 0.824 57.132 56.287 0.035 0.000 0.952 43 K CB 0.086 32.604 32.500 0.029 0.000 0.729 43 K HN 0.371 nan 8.250 nan 0.000 0.446 44 M N 0.523 120.145 119.600 0.036 0.000 2.691 44 M HA -0.090 4.390 4.480 0.000 0.000 0.227 44 M C 0.025 176.357 176.300 0.053 0.000 1.120 44 M CA 1.037 56.364 55.300 0.044 0.000 1.034 44 M CB -0.000 32.625 32.600 0.042 0.000 1.675 44 M HN 0.033 nan 8.290 nan 0.000 0.514 45 D N -0.324 120.105 120.400 0.049 0.000 2.455 45 D HA 0.054 4.694 4.640 0.000 0.000 0.228 45 D C 1.905 178.257 176.300 0.087 0.000 1.070 45 D CA 1.102 55.137 54.000 0.058 0.000 0.881 45 D CB 0.555 41.369 40.800 0.024 0.000 1.087 45 D HN 0.395 nan 8.370 nan 0.000 0.498 46 E N 0.291 120.537 120.200 0.075 0.000 2.208 46 E HA 0.149 4.499 4.350 0.000 0.000 0.193 46 E C 1.871 178.524 176.600 0.089 0.000 0.988 46 E CA 1.144 57.594 56.400 0.083 0.000 0.828 46 E CB -0.710 29.030 29.700 0.066 0.000 0.763 46 E HN 0.346 nan 8.360 nan 0.000 0.478 47 A N -0.176 122.692 122.820 0.079 0.000 2.123 47 A HA 0.125 4.445 4.320 0.000 0.000 0.214 47 A C 2.006 179.641 177.584 0.085 0.000 1.152 47 A CA 1.438 53.517 52.037 0.071 0.000 0.728 47 A CB 0.111 19.142 19.000 0.052 0.000 0.814 47 A HN 0.479 nan 8.150 nan 0.000 0.464 48 E N -1.256 119.017 120.200 0.123 0.000 2.288 48 E HA 0.030 4.380 4.350 0.000 0.000 0.200 48 E C 1.729 178.475 176.600 0.243 0.000 0.880 48 E CA 0.018 56.515 56.400 0.162 0.000 0.971 48 E CB 0.019 29.834 29.700 0.192 0.000 0.954 48 E HN 0.577 nan 8.360 nan 0.000 0.489 49 Q N -0.109 119.865 119.800 0.289 0.000 2.432 49 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 49 Q C 1.977 178.171 176.000 0.323 0.000 0.945 49 Q CA 0.604 56.677 55.803 0.449 0.000 0.924 49 Q CB 0.443 29.381 28.738 0.334 0.000 1.016 49 Q HN 0.312 nan 8.270 nan 0.000 0.503 50 L N -0.336 121.010 121.223 0.204 0.000 2.622 50 L HA -0.012 4.328 4.340 0.000 0.000 0.233 50 L C 1.754 178.712 176.870 0.146 0.000 1.156 50 L CA 0.957 55.890 54.840 0.155 0.000 0.866 50 L CB -1.467 40.663 42.059 0.118 0.000 0.980 50 L HN 0.289 nan 8.230 nan 0.000 0.448 51 F N -1.022 118.896 119.950 -0.054 0.000 2.219 51 F HA -0.006 4.521 4.527 0.000 0.000 0.294 51 F C 2.124 177.846 175.800 -0.131 0.000 1.086 51 F CA 1.244 59.120 58.000 -0.207 0.000 1.330 51 F CB -0.154 38.573 39.000 -0.455 0.000 1.047 51 F HN 0.315 nan 8.300 nan 0.000 0.495 52 Y N 0.768 121.007 120.300 -0.102 0.000 2.571 52 Y HA 0.069 4.619 4.550 0.000 0.000 0.294 52 Y C 2.514 178.378 175.900 -0.061 0.000 1.141 52 Y CA 1.087 59.102 58.100 -0.141 0.000 1.308 52 Y CB -1.007 37.582 38.460 0.214 0.000 1.002 52 Y HN 0.125 nan 8.280 nan 0.000 0.551 53 K N 0.545 121.015 120.400 0.117 0.000 2.167 53 K HA -0.069 4.251 4.320 0.000 0.000 0.203 53 K C 1.483 178.108 176.600 0.042 0.000 1.052 53 K CA 1.644 57.985 56.287 0.090 0.000 0.956 53 K CB -0.669 31.893 32.500 0.104 0.000 0.735 53 K HN 0.352 nan 8.250 nan 0.000 0.451 54 N N 0.409 119.125 118.700 0.027 0.000 2.278 54 N HA 0.069 4.809 4.740 0.000 0.000 0.181 54 N C 1.999 177.524 175.510 0.025 0.000 1.023 54 N CA 1.430 54.520 53.050 0.066 0.000 0.862 54 N CB -0.375 38.255 38.487 0.238 0.000 1.003 54 N HN 0.401 nan 8.380 nan 0.000 0.431 55 A N 0.806 123.566 122.820 -0.100 0.000 2.239 55 A HA 0.206 4.526 4.320 0.000 0.000 0.209 55 A C 1.058 178.599 177.584 -0.072 0.000 1.171 55 A CA 1.461 53.422 52.037 -0.126 0.000 0.768 55 A CB -1.094 17.585 19.000 -0.536 0.000 0.790 55 A HN 0.434 nan 8.150 nan 0.000 0.478 56 E N -1.266 118.902 120.200 -0.052 0.000 2.494 56 E HA -0.234 4.116 4.350 0.000 0.000 0.249 56 E C 0.297 176.860 176.600 -0.061 0.000 1.184 56 E CA 1.278 57.663 56.400 -0.025 0.000 0.727 56 E CB -2.969 26.721 29.700 -0.016 0.000 1.281 56 E HN 0.737 nan 8.360 nan 0.000 0.405 57 T N 0.602 115.103 114.554 -0.089 0.000 2.784 57 T HA 0.461 4.811 4.350 0.000 0.000 0.291 57 T C 0.277 174.660 174.700 -0.529 0.000 0.942 57 T CA 0.578 62.521 62.100 -0.262 0.000 1.161 57 T CB 0.559 69.323 68.868 -0.174 0.000 0.885 57 T HN 0.490 nan 8.240 nan 0.000 0.534 58 K N 2.683 122.807 120.400 -0.461 0.000 2.400 58 K HA 0.402 4.722 4.320 0.000 0.000 0.246 58 K C -0.474 175.930 176.600 -0.328 0.000 0.995 58 K CA -0.902 55.157 56.287 -0.379 0.000 0.840 58 K CB 1.175 33.604 32.500 -0.118 0.000 1.293 58 K HN 0.369 nan 8.250 nan 0.000 0.445 59 N N 1.437 120.069 118.700 -0.113 0.000 2.431 59 N HA 0.094 4.834 4.740 0.000 0.000 0.265 59 N C -0.934 174.567 175.510 -0.015 0.000 1.184 59 N CA -0.200 52.849 53.050 -0.001 0.000 0.943 59 N CB 0.236 38.801 38.487 0.131 0.000 1.080 59 N HN 0.130 nan 8.380 nan 0.000 0.477 60 L N 2.509 123.713 121.223 -0.031 0.000 2.350 60 L HA 0.140 4.480 4.340 0.000 0.000 0.275 60 L C 1.418 178.286 176.870 -0.003 0.000 1.099 60 L CA -0.167 54.661 54.840 -0.020 0.000 0.808 60 L CB 0.824 42.864 42.059 -0.032 0.000 1.149 60 L HN 0.682 nan 8.230 nan 0.000 0.442 61 D N 0.978 121.378 120.400 0.001 0.000 2.378 61 D HA 0.024 4.664 4.640 0.000 0.000 0.227 61 D C 0.531 176.831 176.300 -0.001 0.000 1.012 61 D CA 0.038 54.041 54.000 0.005 0.000 0.905 61 D CB 0.127 40.930 40.800 0.005 0.000 0.895 61 D HN 0.256 nan 8.370 nan 0.000 0.532 72 E N 3.645 124.014 120.200 0.282 0.000 2.383 72 E HA 0.374 4.724 4.350 0.000 0.000 0.275 72 E C -1.832 174.756 176.600 -0.021 0.000 0.918 72 E CA -0.929 55.585 56.400 0.190 0.000 0.764 72 E CB 1.733 31.485 29.700 0.087 0.000 1.252 72 E HN 0.429 nan 8.360 nan 0.000 0.449 73 L N 4.645 125.680 121.223 -0.313 0.000 2.294 73 L HA 0.487 4.827 4.340 0.000 0.000 0.283 73 L C -1.145 175.587 176.870 -0.230 0.000 1.015 73 L CA -0.220 54.302 54.840 -0.531 0.000 0.831 73 L CB 0.860 42.374 42.059 -0.910 0.000 1.217 73 L HN 0.439 nan 8.230 nan 0.000 0.420 74 I N 5.724 126.202 120.570 -0.155 0.000 2.321 74 I HA 0.371 4.541 4.170 0.000 0.000 0.291 74 I C -0.611 175.450 176.117 -0.092 0.000 0.998 74 I CA -0.660 60.586 61.300 -0.091 0.000 1.227 74 I CB 1.534 39.501 38.000 -0.054 0.000 1.368 74 I HN 0.199 nan 8.210 nan 0.000 0.466 75 V N 6.274 126.139 119.914 -0.082 0.000 2.326 75 V HA 0.561 4.681 4.120 0.000 0.000 0.281 75 V C 0.375 176.446 176.094 -0.039 0.000 1.015 75 V CA -0.562 61.698 62.300 -0.068 0.000 0.823 75 V CB 1.300 33.072 31.823 -0.084 0.000 1.009 75 V HN 0.825 nan 8.190 nan 0.000 0.436 76 A N 6.818 129.624 122.820 -0.024 0.000 2.301 76 A HA 0.811 5.131 4.320 0.000 0.000 0.298 76 A C -0.454 177.137 177.584 0.012 0.000 1.185 76 A CA -0.431 51.604 52.037 -0.002 0.000 0.830 76 A CB 0.407 19.410 19.000 0.004 0.000 1.112 76 A HN 0.620 nan 8.150 nan 0.000 0.508 77 I N 3.791 124.378 120.570 0.029 0.000 2.354 77 I HA 0.408 4.578 4.170 0.000 0.000 0.286 77 I C 0.631 176.767 176.117 0.032 0.000 1.007 77 I CA 0.171 61.493 61.300 0.037 0.000 1.167 77 I CB 0.212 38.248 38.000 0.061 0.000 1.320 77 I HN 0.890 nan 8.210 nan 0.000 0.458 78 T N 2.202 116.781 114.554 0.042 0.000 2.567 78 T HA 0.659 5.009 4.350 0.000 0.000 0.200 78 T C 0.151 174.906 174.700 0.092 0.000 0.771 78 T CA -0.188 61.926 62.100 0.023 0.000 1.389 78 T CB 1.488 70.367 68.868 0.018 0.000 1.847 78 T HN 0.529 nan 8.240 nan 0.000 0.433 79 S N -0.427 115.407 115.700 0.223 0.000 2.757 79 S HA 0.530 5.000 4.470 0.000 0.000 0.285 79 S C -0.893 173.829 174.600 0.203 0.000 1.196 79 S CA -0.477 57.840 58.200 0.196 0.000 0.856 79 S CB 1.088 64.385 63.200 0.161 0.000 1.212 79 S HN 0.455 nan 8.310 nan 0.000 0.516 80 D N 0.432 120.896 120.400 0.108 0.000 2.327 80 D HA 0.261 4.901 4.640 0.000 0.000 0.205 80 D C 0.069 176.383 176.300 0.023 0.000 0.989 80 D CA 0.615 54.637 54.000 0.037 0.000 0.873 80 D CB 0.151 40.967 40.800 0.025 0.000 0.955 80 D HN 0.327 nan 8.370 nan 0.000 0.515 81 K N 0.090 120.544 120.400 0.090 0.000 2.098 81 K HA 0.545 4.865 4.320 0.000 0.000 0.261 81 K C 0.566 177.243 176.600 0.128 0.000 0.987 81 K CA -0.574 55.761 56.287 0.081 0.000 0.916 81 K CB 1.755 34.304 32.500 0.082 0.000 1.039 81 K HN -0.004 nan 8.250 nan 0.000 0.455 82 G N 0.351 109.191 108.800 0.067 0.000 2.849 82 G HA2 0.360 4.320 3.960 0.000 0.000 0.174 82 G HA3 0.360 4.320 3.960 0.000 0.000 0.174 82 G C -0.415 174.532 174.900 0.079 0.000 1.370 82 G CA -0.895 44.258 45.100 0.088 0.000 1.040 82 G HN 0.653 nan 8.290 nan 0.000 0.582 83 L N -1.197 120.058 121.223 0.054 0.000 3.601 83 L HA -0.244 4.096 4.340 0.000 0.000 0.469 83 L C 1.018 177.903 176.870 0.025 0.000 1.294 83 L CA 0.222 55.080 54.840 0.031 0.000 0.829 83 L CB -2.214 39.856 42.059 0.019 0.000 1.628 83 L HN 0.707 nan 8.230 nan 0.000 0.868 84 C N -5.203 114.117 119.300 0.034 0.000 4.272 84 C HA 0.760 5.220 4.460 0.000 0.000 0.504 84 C C 1.696 176.685 174.990 -0.001 0.000 1.555 84 C CA 0.165 59.186 59.018 0.005 0.000 2.276 84 C CB 0.292 28.025 27.740 -0.011 0.000 3.414 84 C HN 1.505 nan 8.230 nan 0.000 0.636 85 G N 2.383 111.198 108.800 0.025 0.000 2.848 85 G HA2 -0.220 3.741 3.960 0.000 0.000 0.246 85 G HA3 -0.220 3.741 3.960 0.000 0.000 0.246 85 G C 0.808 175.720 174.900 0.019 0.000 1.374 85 G CA 0.913 46.023 45.100 0.018 0.000 0.982 85 G HN 1.352 nan 8.290 nan 0.000 0.563 86 S N 1.142 116.839 115.700 -0.005 0.000 2.650 86 S HA 0.338 4.808 4.470 0.000 0.000 0.219 86 S C 2.079 176.657 174.600 -0.037 0.000 0.960 86 S CA 0.716 58.911 58.200 -0.009 0.000 0.925 86 S CB 0.170 63.361 63.200 -0.015 0.000 0.775 86 S HN 0.530 nan 8.310 nan 0.000 0.525 87 I N 2.396 122.920 120.570 -0.077 0.000 2.226 87 I HA -0.156 4.014 4.170 0.000 0.000 0.245 87 I C 1.937 177.922 176.117 -0.220 0.000 1.100 87 I CA 1.511 62.700 61.300 -0.184 0.000 1.374 87 I CB -0.996 36.833 38.000 -0.285 0.000 1.057 87 I HN 0.446 nan 8.210 nan 0.000 0.413 88 H N -0.426 118.641 119.070 -0.005 0.000 2.526 88 H HA 0.161 4.717 4.556 0.000 0.000 0.274 88 H C 1.783 177.113 175.328 0.003 0.000 0.999 88 H CA 0.886 56.934 56.048 0.000 0.000 1.157 88 H CB 0.538 30.302 29.762 0.003 0.000 1.407 88 H HN 0.393 nan 8.280 nan 0.000 0.568 89 S N -1.941 113.805 115.700 0.078 0.000 2.882 89 S HA -0.006 4.464 4.470 0.000 0.000 0.258 89 S C 2.114 176.728 174.600 0.023 0.000 1.081 89 S CA 0.442 58.674 58.200 0.054 0.000 0.886 89 S CB 0.168 63.398 63.200 0.049 0.000 0.855 89 S HN 0.293 nan 8.310 nan 0.000 0.467 90 Q N 1.446 121.247 119.800 0.001 0.000 2.167 90 Q HA 0.278 4.618 4.340 0.000 0.000 0.202 90 Q C 2.118 178.102 176.000 -0.025 0.000 0.970 90 Q CA 1.653 57.447 55.803 -0.014 0.000 0.855 90 Q CB -1.070 27.651 28.738 -0.028 0.000 0.911 90 Q HN 0.612 nan 8.270 nan 0.000 0.438 91 L N -0.396 120.807 121.223 -0.033 0.000 2.131 91 L HA 0.294 4.634 4.340 0.000 0.000 0.206 91 L C 2.659 179.521 176.870 -0.013 0.000 1.087 91 L CA 1.757 56.571 54.840 -0.042 0.000 0.767 91 L CB -0.387 41.638 42.059 -0.057 0.000 0.917 91 L HN 0.356 nan 8.230 nan 0.000 0.441 92 A N -0.395 122.434 122.820 0.015 0.000 2.016 92 A HA -0.026 4.294 4.320 0.000 0.000 0.217 92 A C 2.440 180.053 177.584 0.049 0.000 1.162 92 A CA 1.571 53.631 52.037 0.039 0.000 0.662 92 A CB -0.701 18.339 19.000 0.066 0.000 0.812 92 A HN 0.395 nan 8.150 nan 0.000 0.450 93 K N -0.534 119.889 120.400 0.038 0.000 2.167 93 K HA 0.411 4.731 4.320 0.000 0.000 0.203 93 K C 2.209 178.829 176.600 0.034 0.000 1.052 93 K CA 1.405 57.718 56.287 0.043 0.000 0.956 93 K CB -1.100 31.419 32.500 0.031 0.000 0.735 93 K HN 0.764 nan 8.250 nan 0.000 0.451 94 A N 0.462 123.289 122.820 0.013 0.000 2.014 94 A HA 0.107 4.427 4.320 0.000 0.000 0.218 94 A C 2.471 180.063 177.584 0.013 0.000 1.163 94 A CA 1.475 53.514 52.037 0.002 0.000 0.652 94 A CB -0.272 18.708 19.000 -0.033 0.000 0.808 94 A HN 0.248 nan 8.150 nan 0.000 0.449 95 V N -0.236 119.684 119.914 0.009 0.000 2.453 95 V HA -0.179 3.941 4.120 0.000 0.000 0.247 95 V C 3.285 179.391 176.094 0.021 0.000 1.048 95 V CA 2.203 64.508 62.300 0.008 0.000 1.049 95 V CB -0.992 30.823 31.823 -0.014 0.000 0.672 95 V HN 0.690 nan 8.190 nan 0.000 0.457 96 R N 0.217 120.745 120.500 0.047 0.000 2.115 96 R HA -0.082 4.258 4.340 0.000 0.000 0.226 96 R C 2.327 178.674 176.300 0.079 0.000 1.100 96 R CA 1.868 58.021 56.100 0.089 0.000 0.980 96 R CB -1.364 29.045 30.300 0.182 0.000 0.875 96 R HN 0.604 nan 8.270 nan 0.000 0.445 97 R N -0.125 120.418 120.500 0.072 0.000 2.115 97 R HA -0.080 4.260 4.340 0.000 0.000 0.226 97 R C 2.119 178.464 176.300 0.075 0.000 1.100 97 R CA 1.863 58.002 56.100 0.065 0.000 0.980 97 R CB -1.267 29.067 30.300 0.057 0.000 0.875 97 R HN 0.868 nan 8.270 nan 0.000 0.445 98 H N -1.174 117.890 119.070 -0.011 0.000 2.551 98 H HA 0.228 4.784 4.556 0.000 0.000 0.266 98 H C 1.479 176.790 175.328 -0.028 0.000 0.964 98 H CA 0.765 56.802 56.048 -0.017 0.000 1.180 98 H CB 0.399 30.148 29.762 -0.023 0.000 1.408 98 H HN 0.281 nan 8.280 nan 0.000 0.563 99 L N -0.101 121.130 121.223 0.013 0.000 2.585 99 L HA 0.158 4.498 4.340 0.000 0.000 0.226 99 L C 1.063 177.915 176.870 -0.030 0.000 1.113 99 L CA 0.642 55.446 54.840 -0.059 0.000 0.876 99 L CB -0.179 41.770 42.059 -0.182 0.000 1.072 99 L HN 0.144 nan 8.230 nan 0.000 0.468 100 N N -0.208 118.491 118.700 -0.001 0.000 2.449 100 N HA -0.062 4.678 4.740 0.000 0.000 0.191 100 N C 0.484 175.984 175.510 -0.017 0.000 1.161 100 N CA 0.589 53.650 53.050 0.018 0.000 0.863 100 N CB 0.023 38.529 38.487 0.032 0.000 0.980 100 N HN 0.411 nan 8.380 nan 0.000 0.458 101 D N -1.187 119.176 120.400 -0.061 0.000 2.389 101 D HA 0.101 4.741 4.640 0.000 0.000 0.206 101 D C -0.153 176.116 176.300 -0.051 0.000 1.055 101 D CA 0.286 54.242 54.000 -0.073 0.000 0.856 101 D CB 0.562 41.276 40.800 -0.142 0.000 0.957 101 D HN 0.140 nan 8.370 nan 0.000 0.509 102 Q N 0.169 119.945 119.800 -0.039 0.000 2.371 102 Q HA 0.176 4.516 4.340 0.000 0.000 0.244 102 Q C -2.402 173.601 176.000 0.005 0.000 0.882 102 Q CA -1.321 54.473 55.803 -0.015 0.000 0.866 102 Q CB 2.113 30.840 28.738 -0.018 0.000 1.399 102 Q HN -0.119 nan 8.270 nan 0.000 0.432 103 P HA 0.039 nan 4.420 nan 0.000 0.255 103 P C -0.197 177.133 177.300 0.050 0.000 1.248 103 P CA 0.402 63.538 63.100 0.059 0.000 0.807 103 P CB 0.332 32.071 31.700 0.064 0.000 1.150 104 N N -0.207 118.515 118.700 0.036 0.000 2.401 104 N HA 0.295 5.035 4.740 0.000 0.000 0.264 104 N C -0.379 175.161 175.510 0.051 0.000 1.238 104 N CA -0.531 52.543 53.050 0.040 0.000 0.889 104 N CB 0.526 39.032 38.487 0.031 0.000 1.196 104 N HN -0.110 nan 8.380 nan 0.000 0.511 105 A N 0.077 122.926 122.820 0.049 0.000 2.330 105 A HA 0.469 4.789 4.320 0.000 0.000 0.327 105 A C -0.479 177.143 177.584 0.063 0.000 1.155 105 A CA -0.664 51.417 52.037 0.073 0.000 0.803 105 A CB 1.137 20.167 19.000 0.050 0.000 1.208 105 A HN 0.163 nan 8.150 nan 0.000 0.477 106 D N 1.220 121.685 120.400 0.108 0.000 2.304 106 D HA 0.414 5.054 4.640 0.000 0.000 0.247 106 D C -0.303 175.994 176.300 -0.005 0.000 1.089 106 D CA 0.644 54.689 54.000 0.075 0.000 0.910 106 D CB 1.289 42.184 40.800 0.159 0.000 1.199 106 D HN 0.407 nan 8.370 nan 0.000 0.426 107 I N 1.137 121.702 120.570 -0.008 0.000 2.474 107 I HA 0.256 4.426 4.170 0.000 0.000 0.294 107 I C -0.284 175.816 176.117 -0.028 0.000 1.005 107 I CA -0.994 60.285 61.300 -0.034 0.000 1.113 107 I CB 2.143 40.126 38.000 -0.029 0.000 1.289 107 I HN -0.110 nan 8.210 nan 0.000 0.436 108 V N 4.153 124.038 119.914 -0.048 0.000 2.448 108 V HA 0.468 4.588 4.120 0.000 0.000 0.295 108 V C -0.001 176.075 176.094 -0.029 0.000 1.025 108 V CA -0.411 61.866 62.300 -0.038 0.000 0.859 108 V CB 2.007 33.796 31.823 -0.056 0.000 0.988 108 V HN 0.876 nan 8.190 nan 0.000 0.431 109 T N 2.975 117.520 114.554 -0.014 0.000 2.807 109 T HA 0.703 5.053 4.350 0.000 0.000 0.279 109 T C -0.569 174.131 174.700 0.000 0.000 0.993 109 T CA -0.515 61.585 62.100 -0.001 0.000 0.970 109 T CB 1.359 70.234 68.868 0.013 0.000 0.950 109 T HN 0.364 nan 8.240 nan 0.000 0.441 110 I N 3.065 123.639 120.570 0.006 0.000 2.361 110 I HA 0.627 4.797 4.170 0.000 0.000 0.282 110 I C 0.838 176.976 176.117 0.035 0.000 1.075 110 I CA -0.218 61.086 61.300 0.007 0.000 1.205 110 I CB 0.082 38.076 38.000 -0.011 0.000 1.406 110 I HN 1.163 nan 8.210 nan 0.000 0.481 111 G N 3.881 112.701 108.800 0.034 0.000 2.333 111 G HA2 -0.055 3.905 3.960 0.000 0.000 0.330 111 G HA3 -0.055 3.905 3.960 0.000 0.000 0.330 111 G C -0.626 174.288 174.900 0.022 0.000 1.465 111 G CA -0.585 44.547 45.100 0.053 0.000 0.996 111 G HN 0.354 nan 8.290 nan 0.000 0.655 112 D N -0.784 119.614 120.400 -0.004 0.000 2.423 112 D HA 0.106 4.746 4.640 0.000 0.000 0.212 112 D C 2.150 178.394 176.300 -0.092 0.000 1.060 112 D CA 0.282 54.260 54.000 -0.036 0.000 0.872 112 D CB 0.415 41.197 40.800 -0.030 0.000 1.012 112 D HN 0.243 nan 8.370 nan 0.000 0.503 113 K N 0.570 120.850 120.400 -0.200 0.000 2.228 113 K HA 0.013 4.333 4.320 0.000 0.000 0.202 113 K C 1.879 178.332 176.600 -0.245 0.000 1.051 113 K CA 0.216 56.266 56.287 -0.395 0.000 0.960 113 K CB 0.276 32.147 32.500 -1.048 0.000 0.743 113 K HN 0.196 nan 8.250 nan 0.000 0.458 114 I N 1.585 122.115 120.570 -0.067 0.000 2.876 114 I HA -0.160 4.010 4.170 0.000 0.000 0.264 114 I C 2.274 178.406 176.117 0.026 0.000 1.204 114 I CA 1.180 62.517 61.300 0.061 0.000 1.485 114 I CB -0.094 37.990 38.000 0.140 0.000 1.103 114 I HN 0.032 nan 8.210 nan 0.000 0.446 115 K N -0.222 120.178 120.400 0.001 0.000 2.031 115 K HA -0.005 4.315 4.320 0.000 0.000 0.205 115 K C 2.163 178.764 176.600 0.002 0.000 1.049 115 K CA 2.195 58.485 56.287 0.005 0.000 0.939 115 K CB -1.537 30.962 32.500 -0.002 0.000 0.717 115 K HN 0.405 nan 8.250 nan 0.000 0.438 116 M N 0.684 120.274 119.600 -0.017 0.000 2.319 116 M HA 0.008 4.488 4.480 0.000 0.000 0.265 116 M C 2.227 178.523 176.300 -0.008 0.000 1.068 116 M CA 1.950 57.240 55.300 -0.016 0.000 1.118 116 M CB -0.853 31.729 32.600 -0.031 0.000 1.395 116 M HN 0.577 nan 8.290 nan 0.000 0.435 117 Q N 0.026 119.822 119.800 -0.006 0.000 1.993 117 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 117 Q C 1.813 177.837 176.000 0.039 0.000 0.984 117 Q CA 1.609 57.421 55.803 0.015 0.000 0.837 117 Q CB -0.186 28.570 28.738 0.029 0.000 0.902 117 Q HN 0.685 nan 8.270 nan 0.000 0.423 118 L N 0.305 121.562 121.223 0.058 0.000 2.591 118 L HA -0.032 4.308 4.340 0.000 0.000 0.228 118 L C 1.836 178.759 176.870 0.088 0.000 1.133 118 L CA 0.396 55.298 54.840 0.104 0.000 0.880 118 L CB -0.178 41.946 42.059 0.109 0.000 1.033 118 L HN 0.152 nan 8.230 nan 0.000 0.450 119 L N -1.017 120.234 121.223 0.046 0.000 2.418 119 L HA 0.044 4.384 4.340 0.000 0.000 0.218 119 L C 2.301 179.181 176.870 0.016 0.000 1.125 119 L CA 1.179 56.039 54.840 0.033 0.000 0.835 119 L CB -0.349 41.721 42.059 0.019 0.000 0.953 119 L HN 0.166 nan 8.230 nan 0.000 0.454 120 R N -2.094 118.410 120.500 0.008 0.000 2.282 120 R HA 0.049 4.389 4.340 0.000 0.000 0.195 120 R C 1.608 177.883 176.300 -0.043 0.000 0.909 120 R CA 1.039 57.131 56.100 -0.013 0.000 1.039 120 R CB 0.312 30.606 30.300 -0.011 0.000 1.015 120 R HN 0.330 nan 8.270 nan 0.000 0.513 121 T N -1.351 113.174 114.554 -0.047 0.000 3.000 121 T HA 0.104 4.454 4.350 0.000 0.000 0.248 121 T C -0.382 174.048 174.700 -0.449 0.000 1.034 121 T CA 0.397 62.387 62.100 -0.183 0.000 1.060 121 T CB 0.173 68.976 68.868 -0.108 0.000 0.983 121 T HN 0.312 nan 8.240 nan 0.000 0.482 122 H N 0.777 119.854 119.070 0.011 0.000 2.514 122 H HA 0.324 4.881 4.556 0.000 0.000 0.226 122 H C -2.032 173.303 175.328 0.012 0.000 1.421 122 H CA -1.401 54.654 56.048 0.013 0.000 1.394 122 H CB 1.305 31.077 29.762 0.016 0.000 1.701 122 H HN 0.154 nan 8.280 nan 0.000 0.515 123 P HA -0.186 nan 4.420 nan 0.000 0.214 123 P C 0.645 177.976 177.300 0.053 0.000 1.163 123 P CA 1.372 64.500 63.100 0.047 0.000 0.889 123 P CB 0.580 32.292 31.700 0.020 0.000 0.790 124 N N -0.735 117.998 118.700 0.055 0.000 2.409 124 N HA -0.074 4.666 4.740 0.000 0.000 0.179 124 N C 1.539 177.083 175.510 0.056 0.000 1.032 124 N CA 0.618 53.697 53.050 0.048 0.000 0.898 124 N CB -1.045 37.467 38.487 0.041 0.000 0.971 124 N HN 0.134 nan 8.380 nan 0.000 0.441 125 N N 0.637 119.382 118.700 0.075 0.000 2.036 125 N HA -0.049 4.691 4.740 0.000 0.000 0.195 125 N C -0.025 175.514 175.510 0.047 0.000 1.037 125 N CA 0.688 53.775 53.050 0.063 0.000 0.855 125 N CB -0.148 38.378 38.487 0.064 0.000 1.033 125 N HN 0.239 nan 8.380 nan 0.000 0.423 126 I N 0.733 121.330 120.570 0.045 0.000 2.662 126 I HA -0.019 4.151 4.170 0.000 0.000 0.285 126 I C 1.511 177.648 176.117 0.032 0.000 1.161 126 I CA 0.126 61.445 61.300 0.032 0.000 1.415 126 I CB 0.998 39.016 38.000 0.030 0.000 1.385 126 I HN 0.287 nan 8.210 nan 0.000 0.552 127 K N 6.321 126.740 120.400 0.031 0.000 2.365 127 K HA 0.374 4.694 4.320 0.000 0.000 0.195 127 K C 0.063 176.679 176.600 0.027 0.000 1.079 127 K CA 0.484 56.792 56.287 0.036 0.000 0.979 127 K CB 0.446 32.979 32.500 0.056 0.000 0.929 127 K HN 0.524 nan 8.250 nan 0.000 0.523 128 L N -0.900 120.334 121.223 0.017 0.000 2.506 128 L HA 0.643 4.983 4.340 0.000 0.000 0.257 128 L C -1.295 175.576 176.870 0.002 0.000 0.964 128 L CA -0.338 54.508 54.840 0.009 0.000 0.836 128 L CB 2.525 44.589 42.059 0.008 0.000 1.384 128 L HN 0.078 nan 8.230 nan 0.000 0.410 129 S N 3.312 119.012 115.700 0.000 0.000 2.549 129 S HA 0.843 5.313 4.470 0.000 0.000 0.280 129 S C -1.480 173.117 174.600 -0.005 0.000 1.109 129 S CA -0.661 57.538 58.200 -0.002 0.000 0.905 129 S CB 1.140 64.342 63.200 0.003 0.000 1.081 129 S HN 0.441 nan 8.310 nan 0.000 0.477 130 I N 3.905 124.471 120.570 -0.007 0.000 2.474 130 I HA 0.537 4.707 4.170 0.000 0.000 0.294 130 I C -0.383 175.731 176.117 -0.004 0.000 1.005 130 I CA -0.768 60.526 61.300 -0.011 0.000 1.113 130 I CB 1.703 39.690 38.000 -0.021 0.000 1.289 130 I HN 0.596 nan 8.210 nan 0.000 0.436 131 N N 2.317 121.013 118.700 -0.005 0.000 2.545 131 N HA 0.554 5.294 4.740 0.000 0.000 0.289 131 N C 0.407 175.915 175.510 -0.002 0.000 1.279 131 N CA -0.137 52.913 53.050 -0.001 0.000 0.824 131 N CB 1.611 40.096 38.487 -0.002 0.000 1.395 131 N HN 0.824 nan 8.380 nan 0.000 0.526 132 G N -0.007 108.795 108.800 0.003 0.000 2.314 132 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 132 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 132 G C 0.239 175.138 174.900 -0.002 0.000 1.059 132 G CA 0.068 45.169 45.100 0.002 0.000 0.982 132 G HN 0.429 nan 8.290 nan 0.000 0.505 133 I N -0.395 120.179 120.570 0.006 0.000 3.345 133 I HA 0.138 4.308 4.170 0.000 0.000 0.258 133 I C 2.847 178.972 176.117 0.013 0.000 1.134 133 I CA 1.464 62.761 61.300 -0.005 0.000 1.457 133 I CB -1.406 36.590 38.000 -0.006 0.000 1.425 133 I HN 0.263 nan 8.210 nan 0.000 0.461 134 G N 1.717 110.554 108.800 0.060 0.000 2.507 134 G HA2 -0.396 3.564 3.960 0.000 0.000 0.221 134 G HA3 -0.396 3.564 3.960 0.000 0.000 0.221 134 G C 1.792 176.781 174.900 0.148 0.000 1.119 134 G CA 1.974 47.150 45.100 0.127 0.000 0.751 134 G HN 0.457 nan 8.290 nan 0.000 0.574 135 K N 0.004 120.454 120.400 0.082 0.000 2.152 135 K HA -0.036 4.284 4.320 0.000 0.000 0.206 135 K C 1.129 177.766 176.600 0.062 0.000 1.048 135 K CA 1.723 58.054 56.287 0.073 0.000 0.933 135 K CB -0.419 32.104 32.500 0.038 0.000 0.721 135 K HN 0.424 nan 8.250 nan 0.000 0.447 136 D N -1.463 118.931 120.400 -0.010 0.000 2.332 136 D HA 0.583 5.223 4.640 0.000 0.000 0.252 136 D C -0.541 175.550 176.300 -0.350 0.000 1.050 136 D CA -0.087 53.854 54.000 -0.098 0.000 0.970 136 D CB 1.602 42.340 40.800 -0.103 0.000 1.141 136 D HN 0.429 nan 8.370 nan 0.000 0.485 137 A N 1.513 124.087 122.820 -0.410 0.000 2.328 137 A HA 0.499 4.820 4.320 0.000 0.000 0.284 137 A C -2.182 175.124 177.584 -0.463 0.000 1.160 137 A CA -1.097 50.478 52.037 -0.771 0.000 0.818 137 A CB -0.012 18.800 19.000 -0.313 0.000 1.087 137 A HN 0.350 nan 8.150 nan 0.000 0.504 138 P HA 0.213 nan 4.420 nan 0.000 0.276 138 P C -0.025 177.188 177.300 -0.144 0.000 1.253 138 P CA 0.234 63.177 63.100 -0.261 0.000 0.766 138 P CB 0.673 32.239 31.700 -0.223 0.000 0.845 139 T N -0.522 113.970 114.554 -0.103 0.000 2.952 139 T HA 0.323 4.673 4.350 0.000 0.000 0.286 139 T C 0.759 175.456 174.700 -0.006 0.000 1.024 139 T CA -0.678 61.405 62.100 -0.029 0.000 1.029 139 T CB 0.840 69.699 68.868 -0.014 0.000 1.094 139 T HN 0.138 nan 8.240 nan 0.000 0.515 140 F N 0.621 120.524 119.950 -0.078 0.000 2.216 140 F HA -0.041 4.486 4.527 0.000 0.000 0.300 140 F C 2.779 178.535 175.800 -0.075 0.000 1.085 140 F CA 1.659 59.610 58.000 -0.082 0.000 1.326 140 F CB -0.165 38.794 39.000 -0.069 0.000 1.027 140 F HN 0.816 nan 8.300 nan 0.000 0.497 141 Q N 0.543 120.408 119.800 0.109 0.000 2.030 141 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 141 Q C 2.345 178.310 176.000 -0.058 0.000 0.986 141 Q CA 2.562 58.390 55.803 0.042 0.000 0.843 141 Q CB -0.381 28.377 28.738 0.033 0.000 0.904 141 Q HN 0.574 nan 8.270 nan 0.000 0.420 142 E N 0.217 120.366 120.200 -0.085 0.000 2.077 142 E HA -0.190 4.160 4.350 0.000 0.000 0.193 142 E C 1.812 178.309 176.600 -0.172 0.000 0.989 142 E CA 1.489 57.824 56.400 -0.110 0.000 0.800 142 E CB -1.148 28.490 29.700 -0.103 0.000 0.746 142 E HN 0.458 nan 8.360 nan 0.000 0.452 143 S N -0.608 114.933 115.700 -0.265 0.000 2.356 143 S HA 0.018 4.488 4.470 0.000 0.000 0.223 143 S C 2.439 176.789 174.600 -0.417 0.000 1.032 143 S CA 1.690 59.658 58.200 -0.387 0.000 1.005 143 S CB -0.490 62.358 63.200 -0.586 0.000 0.867 143 S HN 0.829 nan 8.310 nan 0.000 0.449 144 A N 0.744 123.291 122.820 -0.456 0.000 1.902 144 A HA 0.016 4.336 4.320 0.000 0.000 0.217 144 A C 2.092 179.582 177.584 -0.157 0.000 1.181 144 A CA 1.365 53.222 52.037 -0.300 0.000 0.623 144 A CB -0.728 18.210 19.000 -0.102 0.000 0.818 144 A HN 0.498 nan 8.150 nan 0.000 0.443 145 L N -0.450 120.701 121.223 -0.119 0.000 2.056 145 L HA -0.102 4.238 4.340 0.000 0.000 0.207 145 L C 2.380 179.197 176.870 -0.087 0.000 1.078 145 L CA 1.321 56.115 54.840 -0.078 0.000 0.749 145 L CB -0.417 41.608 42.059 -0.057 0.000 0.901 145 L HN 0.386 nan 8.230 nan 0.000 0.433 146 I N -0.805 119.696 120.570 -0.115 0.000 2.163 146 I HA -0.374 3.796 4.170 0.000 0.000 0.243 146 I C 2.599 178.646 176.117 -0.117 0.000 1.085 146 I CA 1.428 62.662 61.300 -0.111 0.000 1.347 146 I CB -0.477 37.444 38.000 -0.130 0.000 1.044 146 I HN 0.257 nan 8.210 nan 0.000 0.408 147 A N 0.044 122.768 122.820 -0.161 0.000 1.933 147 A HA -0.307 4.013 4.320 0.000 0.000 0.218 147 A C 1.983 179.497 177.584 -0.115 0.000 1.175 147 A CA 2.348 54.284 52.037 -0.169 0.000 0.628 147 A CB -0.732 18.125 19.000 -0.238 0.000 0.814 147 A HN 0.494 nan 8.150 nan 0.000 0.444 148 D N -0.538 119.808 120.400 -0.090 0.000 2.117 148 D HA -0.084 4.556 4.640 0.000 0.000 0.198 148 D C 2.188 178.473 176.300 -0.025 0.000 0.982 148 D CA 2.359 56.330 54.000 -0.048 0.000 0.828 148 D CB -0.122 40.658 40.800 -0.034 0.000 0.967 148 D HN 0.372 nan 8.370 nan 0.000 0.464 149 K N 0.095 120.477 120.400 -0.029 0.000 2.148 149 K HA -0.009 4.311 4.320 0.000 0.000 0.204 149 K C 2.081 178.681 176.600 0.001 0.000 1.050 149 K CA 1.128 57.407 56.287 -0.012 0.000 0.942 149 K CB -1.031 31.458 32.500 -0.018 0.000 0.724 149 K HN 0.129 nan 8.250 nan 0.000 0.446 150 L N 0.724 121.939 121.223 -0.013 0.000 2.042 150 L HA -0.033 4.307 4.340 0.000 0.000 0.210 150 L C 2.489 179.394 176.870 0.058 0.000 1.076 150 L CA 1.476 56.321 54.840 0.009 0.000 0.749 150 L CB -0.667 41.376 42.059 -0.027 0.000 0.893 150 L HN 0.379 nan 8.230 nan 0.000 0.432 151 L N -2.409 118.842 121.223 0.047 0.000 2.179 151 L HA -0.102 4.238 4.340 0.000 0.000 0.208 151 L C 2.451 179.367 176.870 0.076 0.000 1.096 151 L CA 0.558 55.452 54.840 0.091 0.000 0.779 151 L CB -0.537 41.566 42.059 0.074 0.000 0.922 151 L HN 0.122 nan 8.230 nan 0.000 0.443 152 S N -0.543 115.185 115.700 0.047 0.000 2.335 152 S HA -0.140 4.330 4.470 0.000 0.000 0.216 152 S C 1.742 176.368 174.600 0.042 0.000 1.032 152 S CA 1.481 59.705 58.200 0.039 0.000 1.000 152 S CB -0.045 63.169 63.200 0.023 0.000 0.928 152 S HN 0.213 nan 8.310 nan 0.000 0.434 153 V N 0.923 120.862 119.914 0.041 0.000 3.307 153 V HA 0.216 4.336 4.120 0.000 0.000 0.253 153 V C 1.267 177.399 176.094 0.062 0.000 1.149 153 V CA 0.696 63.022 62.300 0.042 0.000 1.112 153 V CB -0.012 31.829 31.823 0.030 0.000 0.777 153 V HN 0.384 nan 8.190 nan 0.000 0.464 154 M N 0.379 120.030 119.600 0.085 0.000 2.441 154 M HA 0.252 4.732 4.480 0.000 0.000 0.244 154 M C 1.206 177.633 176.300 0.211 0.000 1.122 154 M CA 0.808 56.194 55.300 0.143 0.000 1.041 154 M CB -0.757 31.919 32.600 0.127 0.000 1.438 154 M HN 0.412 nan 8.290 nan 0.000 0.484 155 K N 0.748 121.236 120.400 0.147 0.000 3.730 155 K HA -0.122 4.198 4.320 0.000 0.000 0.276 155 K C 0.879 177.630 176.600 0.250 0.000 0.904 155 K CA 0.802 57.172 56.287 0.139 0.000 0.741 155 K CB -3.181 29.352 32.500 0.055 0.000 1.542 155 K HN 0.608 nan 8.250 nan 0.000 0.446 156 A N -0.212 122.792 122.820 0.306 0.000 2.167 156 A HA 0.398 4.719 4.320 0.000 0.000 0.214 156 A C 2.632 180.482 177.584 0.444 0.000 1.151 156 A CA 1.726 54.020 52.037 0.429 0.000 0.735 156 A CB -0.030 19.132 19.000 0.271 0.000 0.802 156 A HN 1.628 nan 8.150 nan 0.000 0.467 157 G N -0.271 108.725 108.800 0.327 0.000 2.430 157 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 157 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 157 G C 1.227 176.110 174.900 -0.027 0.000 1.146 157 G CA 1.312 46.463 45.100 0.084 0.000 0.793 157 G HN 0.575 nan 8.290 nan 0.000 0.537 158 T N -1.481 113.090 114.554 0.027 0.000 3.393 158 T HA 0.351 4.701 4.350 0.000 0.000 0.248 158 T C -0.331 174.283 174.700 -0.143 0.000 0.992 158 T CA -0.411 61.650 62.100 -0.064 0.000 0.929 158 T CB -0.543 68.273 68.868 -0.087 0.000 1.065 158 T HN 0.168 nan 8.240 nan 0.000 0.597 159 Y N 1.391 121.671 120.300 -0.034 0.000 2.331 159 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 159 Y C -1.592 174.285 175.900 -0.039 0.000 0.976 159 Y CA -2.499 55.590 58.100 -0.019 0.000 1.137 159 Y CB 2.062 40.528 38.460 0.010 0.000 1.172 159 Y HN 0.051 nan 8.280 nan 0.000 0.478 160 P HA -0.150 nan 4.420 nan 0.000 0.215 160 P C -0.211 177.146 177.300 0.096 0.000 1.157 160 P CA 1.420 64.561 63.100 0.067 0.000 0.868 160 P CB 0.425 32.155 31.700 0.049 0.000 0.788 161 K N -0.414 120.067 120.400 0.135 0.000 2.328 161 K HA 0.589 4.909 4.320 0.000 0.000 0.246 161 K C -1.051 175.594 176.600 0.076 0.000 0.955 161 K CA -0.796 55.555 56.287 0.107 0.000 0.817 161 K CB 1.368 33.926 32.500 0.096 0.000 1.208 161 K HN -0.151 nan 8.250 nan 0.000 0.432 162 I N 1.127 121.714 120.570 0.028 0.000 2.607 162 I HA 0.217 4.387 4.170 0.000 0.000 0.290 162 I C -0.963 175.121 176.117 -0.055 0.000 1.129 162 I CA -0.475 60.802 61.300 -0.039 0.000 1.042 162 I CB 2.403 40.394 38.000 -0.016 0.000 1.242 162 I HN 0.413 nan 8.210 nan 0.000 0.421 163 S N 5.970 121.629 115.700 -0.067 0.000 2.541 163 S HA 0.632 5.102 4.470 0.000 0.000 0.280 163 S C -0.818 173.733 174.600 -0.083 0.000 1.112 163 S CA -0.507 57.648 58.200 -0.076 0.000 0.925 163 S CB 2.040 65.203 63.200 -0.061 0.000 1.067 163 S HN 0.291 nan 8.310 nan 0.000 0.479 164 I N 2.971 123.497 120.570 -0.072 0.000 2.388 164 I HA 0.309 4.480 4.170 0.000 0.000 0.281 164 I C 0.117 176.260 176.117 0.044 0.000 1.046 164 I CA -0.541 60.734 61.300 -0.041 0.000 1.187 164 I CB -0.318 37.634 38.000 -0.081 0.000 1.351 164 I HN 0.741 nan 8.210 nan 0.000 0.472 165 F N 7.872 127.827 119.950 0.008 0.000 2.494 165 F HA 0.404 4.931 4.527 0.000 0.000 0.351 165 F C -0.316 175.527 175.800 0.071 0.000 1.205 165 F CA -0.676 57.325 58.000 0.002 0.000 1.125 165 F CB -0.686 38.282 39.000 -0.053 0.000 1.268 165 F HN 0.547 nan 8.300 nan 0.000 0.593 166 Y N 1.497 121.751 120.300 -0.077 0.000 2.485 166 Y HA 0.561 5.111 4.550 0.000 0.000 0.345 166 Y C -0.371 175.495 175.900 -0.055 0.000 0.998 166 Y CA -2.977 55.086 58.100 -0.061 0.000 1.059 166 Y CB 0.775 39.200 38.460 -0.059 0.000 1.234 166 Y HN 0.489 nan 8.280 nan 0.000 0.461 167 N N 3.254 121.867 118.700 -0.145 0.000 2.497 167 N HA 0.002 4.742 4.740 0.000 0.000 0.268 167 N C -1.202 174.141 175.510 -0.279 0.000 1.171 167 N CA 0.190 53.109 53.050 -0.218 0.000 0.948 167 N CB 0.687 39.113 38.487 -0.102 0.000 1.069 167 N HN 0.739 nan 8.380 nan 0.000 0.460 168 D N 2.637 122.834 120.400 -0.340 0.000 2.329 168 D HA 0.191 4.831 4.640 0.000 0.000 0.232 168 D C -2.306 173.941 176.300 -0.089 0.000 1.088 168 D CA -1.685 52.173 54.000 -0.238 0.000 0.835 168 D CB 1.650 42.273 40.800 -0.295 0.000 1.078 168 D HN 0.226 nan 8.370 nan 0.000 0.495 169 P HA 0.048 nan 4.420 nan 0.000 0.231 169 P C 1.112 178.407 177.300 -0.009 0.000 1.811 169 P CA -0.260 62.834 63.100 -0.011 0.000 1.051 169 P CB 0.521 32.231 31.700 0.016 0.000 1.951 170 V N 1.229 121.129 119.914 -0.024 0.000 2.222 170 V HA -0.153 3.967 4.120 0.000 0.000 0.240 170 V C 1.699 177.786 176.094 -0.012 0.000 1.040 170 V CA 2.331 64.621 62.300 -0.016 0.000 0.988 170 V CB -1.078 30.730 31.823 -0.025 0.000 0.633 170 V HN 0.544 nan 8.190 nan 0.000 0.452 171 S N -0.388 115.301 115.700 -0.018 0.000 2.748 171 S HA 0.315 4.785 4.470 0.000 0.000 0.299 171 S C 0.872 175.459 174.600 -0.020 0.000 1.119 171 S CA 0.137 58.327 58.200 -0.015 0.000 0.997 171 S CB 1.523 64.715 63.200 -0.014 0.000 1.223 171 S HN 0.523 nan 8.310 nan 0.000 0.541 172 S N -0.374 115.315 115.700 -0.019 0.000 2.517 172 S HA 0.225 4.695 4.470 0.000 0.000 0.214 172 S C 1.602 176.186 174.600 -0.026 0.000 0.991 172 S CA -0.264 57.921 58.200 -0.024 0.000 0.906 172 S CB -0.732 62.455 63.200 -0.022 0.000 0.789 172 S HN 0.572 nan 8.310 nan 0.000 0.513 173 L N 1.800 123.010 121.223 -0.022 0.000 2.027 173 L HA 0.066 4.406 4.340 0.000 0.000 0.206 173 L C 1.340 178.195 176.870 -0.026 0.000 1.074 173 L CA 1.196 56.023 54.840 -0.021 0.000 0.745 173 L CB -0.200 41.849 42.059 -0.017 0.000 0.898 173 L HN 0.609 nan 8.230 nan 0.000 0.433 174 S N -3.485 112.197 115.700 -0.030 0.000 2.643 174 S HA 0.594 5.064 4.470 0.000 0.000 0.270 174 S C -0.583 173.991 174.600 -0.043 0.000 1.166 174 S CA -0.635 57.543 58.200 -0.037 0.000 0.815 174 S CB 0.768 63.948 63.200 -0.034 0.000 1.139 174 S HN -0.037 nan 8.310 nan 0.000 0.472 175 F N -0.946 118.971 119.950 -0.055 0.000 2.411 175 F HA 0.967 5.494 4.527 0.000 0.000 0.324 175 F C 0.567 176.321 175.800 -0.076 0.000 1.086 175 F CA -0.554 57.405 58.000 -0.068 0.000 1.028 175 F CB 0.041 38.991 39.000 -0.082 0.000 1.284 175 F HN 1.393 nan 8.300 nan 0.000 0.501 176 E N 1.556 121.697 120.200 -0.099 0.000 2.255 176 E HA 0.621 4.971 4.350 0.000 0.000 0.256 176 E C -3.327 173.174 176.600 -0.165 0.000 0.887 176 E CA -2.075 54.261 56.400 -0.106 0.000 0.782 176 E CB 0.791 30.441 29.700 -0.082 0.000 1.214 176 E HN 0.554 nan 8.360 nan 0.000 0.417 177 P HA 0.152 nan 4.420 nan 0.000 0.261 177 P C -0.517 176.624 177.300 -0.265 0.000 1.173 177 P CA 0.327 63.299 63.100 -0.214 0.000 0.760 177 P CB 0.812 32.429 31.700 -0.138 0.000 0.783 178 S N 1.146 116.580 115.700 -0.443 0.000 2.521 178 S HA 0.629 5.099 4.470 0.000 0.000 0.295 178 S C -0.163 174.281 174.600 -0.260 0.000 1.098 178 S CA -0.511 57.439 58.200 -0.417 0.000 0.999 178 S CB 1.380 64.217 63.200 -0.605 0.000 1.034 178 S HN 0.470 nan 8.310 nan 0.000 0.483 179 E N 1.936 122.077 120.200 -0.099 0.000 2.191 179 E HA 0.692 5.042 4.350 0.000 0.000 0.274 179 E C -0.626 176.005 176.600 0.052 0.000 0.948 179 E CA -1.079 55.299 56.400 -0.037 0.000 0.802 179 E CB 0.987 30.579 29.700 -0.180 0.000 1.137 179 E HN 0.678 nan 8.360 nan 0.000 0.397 180 K N 0.758 121.185 120.400 0.044 0.000 2.502 180 K HA 0.767 5.087 4.320 0.000 0.000 0.257 180 K C -3.040 173.481 176.600 -0.132 0.000 0.938 180 K CA -1.938 54.337 56.287 -0.020 0.000 0.819 180 K CB 2.628 35.127 32.500 -0.001 0.000 1.333 180 K HN 0.343 nan 8.250 nan 0.000 0.434 181 P HA 0.385 nan 4.420 nan 0.000 0.298 181 P C -0.776 176.081 177.300 -0.737 0.000 1.314 181 P CA -0.656 62.199 63.100 -0.409 0.000 0.854 181 P CB 0.818 32.300 31.700 -0.364 0.000 1.019 182 I N 3.948 124.167 120.570 -0.586 0.000 2.437 182 I HA 0.289 4.459 4.170 0.000 0.000 0.279 182 I C -0.177 175.755 176.117 -0.307 0.000 1.028 182 I CA -0.728 60.282 61.300 -0.483 0.000 1.142 182 I CB 0.055 37.965 38.000 -0.150 0.000 1.266 182 I HN 0.158 nan 8.210 nan 0.000 0.461 183 F N 5.265 125.229 119.950 0.023 0.000 2.399 183 F HA 0.320 4.847 4.527 0.000 0.000 0.342 183 F C 1.284 177.104 175.800 0.032 0.000 1.106 183 F CA -0.763 57.248 58.000 0.018 0.000 1.196 183 F CB 0.242 39.245 39.000 0.004 0.000 1.163 183 F HN 0.486 nan 8.300 nan 0.000 0.547 184 N N 1.609 120.261 118.700 -0.081 0.000 2.364 184 N HA 0.275 5.016 4.740 0.000 0.000 0.264 184 N C 0.894 176.283 175.510 -0.201 0.000 1.263 184 N CA 0.062 52.725 53.050 -0.645 0.000 0.959 184 N CB 0.287 38.304 38.487 -0.784 0.000 1.204 184 N HN 0.641 nan 8.380 nan 0.000 0.550 185 A N 0.648 123.336 122.820 -0.219 0.000 1.869 185 A HA -0.313 4.008 4.320 0.000 0.000 0.218 185 A C 2.049 179.605 177.584 -0.047 0.000 1.203 185 A CA 2.798 54.828 52.037 -0.011 0.000 0.638 185 A CB -1.124 17.881 19.000 0.009 0.000 0.831 185 A HN 0.918 nan 8.150 nan 0.000 0.450 186 K N -1.069 119.278 120.400 -0.088 0.000 2.089 186 K HA -0.220 4.100 4.320 0.000 0.000 0.210 186 K C 1.729 178.277 176.600 -0.086 0.000 1.048 186 K CA 2.224 58.459 56.287 -0.086 0.000 0.926 186 K CB -0.680 31.772 32.500 -0.080 0.000 0.714 186 K HN 0.445 nan 8.250 nan 0.000 0.448 187 T N 1.400 115.923 114.554 -0.053 0.000 2.942 187 T HA 0.061 4.411 4.350 0.000 0.000 0.265 187 T C 1.940 176.605 174.700 -0.059 0.000 1.062 187 T CA 1.100 63.173 62.100 -0.045 0.000 1.139 187 T CB -0.084 68.799 68.868 0.025 0.000 0.883 187 T HN 0.226 nan 8.240 nan 0.000 0.468 188 I N 1.286 121.877 120.570 0.035 0.000 2.315 188 I HA -0.135 4.035 4.170 0.000 0.000 0.248 188 I C 2.513 178.517 176.117 -0.188 0.000 1.117 188 I CA 1.309 62.681 61.300 0.121 0.000 1.404 188 I CB -0.408 37.807 38.000 0.359 0.000 1.071 188 I HN 0.322 nan 8.210 nan 0.000 0.419 189 E N 0.603 120.530 120.200 -0.456 0.000 2.028 189 E HA -0.227 4.124 4.350 0.000 0.000 0.190 189 E C 1.806 178.137 176.600 -0.449 0.000 0.984 189 E CA 0.797 56.651 56.400 -0.910 0.000 0.800 189 E CB -0.157 29.192 29.700 -0.585 0.000 0.758 189 E HN 0.316 nan 8.360 nan 0.000 0.448 190 Q N 1.335 120.999 119.800 -0.227 0.000 2.491 190 Q HA -0.003 4.337 4.340 0.000 0.000 0.214 190 Q C -0.178 175.776 176.000 -0.078 0.000 0.970 190 Q CA 0.054 55.787 55.803 -0.117 0.000 0.960 190 Q CB -0.147 28.537 28.738 -0.090 0.000 0.996 190 Q HN 0.153 nan 8.270 nan 0.000 0.524 191 S N -1.328 114.332 115.700 -0.068 0.000 2.579 191 S HA 0.153 4.623 4.470 0.000 0.000 0.275 191 S C -1.639 172.977 174.600 0.026 0.000 1.345 191 S CA -1.139 57.045 58.200 -0.026 0.000 1.031 191 S CB 0.827 64.043 63.200 0.027 0.000 0.892 191 S HN -0.006 nan 8.310 nan 0.000 0.529 192 P HA -0.006 nan 4.420 nan 0.000 0.216 192 P C 0.339 177.665 177.300 0.043 0.000 1.150 192 P CA 1.042 64.151 63.100 0.015 0.000 0.843 192 P CB 0.009 31.705 31.700 -0.007 0.000 0.787 193 S N -1.497 114.238 115.700 0.059 0.000 2.383 193 S HA 0.271 4.741 4.470 0.000 0.000 0.227 193 S C 0.185 174.876 174.600 0.152 0.000 1.261 193 S CA -0.453 57.783 58.200 0.059 0.000 1.262 193 S CB -0.941 62.258 63.200 -0.001 0.000 0.992 193 S HN 0.006 nan 8.310 nan 0.000 0.491 194 F N 1.558 121.537 119.950 0.049 0.000 2.765 194 F HA 0.295 4.822 4.527 0.000 0.000 0.302 194 F C 1.880 177.738 175.800 0.097 0.000 1.111 194 F CA -0.099 57.972 58.000 0.117 0.000 1.359 194 F CB 0.144 39.206 39.000 0.104 0.000 1.097 194 F HN 0.491 nan 8.300 nan 0.000 0.577 195 G N -0.440 108.418 108.800 0.097 0.000 2.880 195 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 195 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 195 G C 1.676 176.519 174.900 -0.093 0.000 1.157 195 G CA 0.047 45.155 45.100 0.013 0.000 0.779 195 G HN 0.229 nan 8.290 nan 0.000 0.539 196 K N -0.683 119.612 120.400 -0.175 0.000 2.167 196 K HA 0.103 4.423 4.320 0.000 0.000 0.203 196 K C -0.257 175.982 176.600 -0.600 0.000 1.052 196 K CA 0.419 56.453 56.287 -0.422 0.000 0.956 196 K CB 0.052 32.197 32.500 -0.591 0.000 0.735 196 K HN 0.310 nan 8.250 nan 0.000 0.451 197 F N 0.309 120.164 119.950 -0.159 0.000 2.480 197 F HA 0.252 4.779 4.527 0.000 0.000 0.329 197 F C 0.736 176.421 175.800 -0.191 0.000 1.091 197 F CA -0.823 57.080 58.000 -0.161 0.000 0.972 197 F CB 1.386 40.290 39.000 -0.159 0.000 1.150 197 F HN -0.122 nan 8.300 nan 0.000 0.467 198 E N 2.278 122.518 120.200 0.067 0.000 2.464 198 E HA 0.595 4.945 4.350 0.000 0.000 0.260 198 E C 0.109 176.715 176.600 0.011 0.000 1.318 198 E CA -0.118 56.291 56.400 0.015 0.000 1.571 198 E CB -0.780 28.926 29.700 0.011 0.000 1.525 198 E HN 0.707 nan 8.360 nan 0.000 0.449 199 I N -0.073 120.483 120.570 -0.023 0.000 2.618 199 I HA 0.497 4.667 4.170 0.000 0.000 0.284 199 I C 0.703 176.834 176.117 0.023 0.000 1.146 199 I CA -0.100 61.186 61.300 -0.023 0.000 1.425 199 I CB -0.509 37.461 38.000 -0.050 0.000 1.383 199 I HN 0.645 nan 8.210 nan 0.000 0.562 200 D N 2.929 123.340 120.400 0.019 0.000 2.382 200 D HA 0.352 4.992 4.640 0.000 0.000 0.259 200 D C 1.079 177.412 176.300 0.054 0.000 1.224 200 D CA 0.475 54.494 54.000 0.030 0.000 0.894 200 D CB 0.592 41.401 40.800 0.014 0.000 1.127 200 D HN 1.064 nan 8.370 nan 0.000 0.487 201 T N 0.491 115.087 114.554 0.069 0.000 3.380 201 T HA 0.070 4.420 4.350 0.000 0.000 0.250 201 T C 1.058 175.793 174.700 0.057 0.000 1.082 201 T CA 0.858 63.008 62.100 0.085 0.000 0.968 201 T CB -0.484 68.445 68.868 0.103 0.000 1.027 201 T HN 0.593 nan 8.240 nan 0.000 0.575 202 D N 1.298 121.723 120.400 0.042 0.000 2.137 202 D HA 0.217 4.857 4.640 0.000 0.000 0.202 202 D C 0.875 177.193 176.300 0.030 0.000 0.970 202 D CA 0.519 54.537 54.000 0.031 0.000 0.837 202 D CB -0.065 40.748 40.800 0.021 0.000 0.981 202 D HN 0.462 nan 8.370 nan 0.000 0.475 203 A N -0.111 122.727 122.820 0.031 0.000 2.479 203 A HA 0.539 4.859 4.320 0.000 0.000 0.296 203 A C -1.118 176.491 177.584 0.041 0.000 1.121 203 A CA -1.031 51.024 52.037 0.031 0.000 0.743 203 A CB 0.810 19.823 19.000 0.021 0.000 1.323 203 A HN 0.148 nan 8.150 nan 0.000 0.415 204 N N 0.987 119.714 118.700 0.044 0.000 2.374 204 N HA 0.118 4.858 4.740 0.000 0.000 0.269 204 N C 0.479 176.026 175.510 0.060 0.000 1.310 204 N CA 0.321 53.407 53.050 0.058 0.000 0.877 204 N CB 0.318 38.843 38.487 0.062 0.000 1.096 204 N HN 0.257 nan 8.380 nan 0.000 0.484 205 V N 2.636 122.599 119.914 0.082 0.000 2.690 205 V HA 0.075 4.195 4.120 0.000 0.000 0.240 205 V C -0.965 175.195 176.094 0.110 0.000 1.078 205 V CA 0.687 63.034 62.300 0.077 0.000 1.102 205 V CB -0.886 30.995 31.823 0.096 0.000 0.800 205 V HN 0.526 nan 8.190 nan 0.000 0.479 206 P HA -0.051 nan 4.420 nan 0.000 0.218 206 P C 1.676 179.106 177.300 0.216 0.000 1.152 206 P CA 1.080 64.294 63.100 0.191 0.000 0.826 206 P CB 0.010 31.788 31.700 0.129 0.000 0.790 207 R N 0.873 121.480 120.500 0.179 0.000 2.070 207 R HA -0.137 4.203 4.340 0.000 0.000 0.233 207 R C 1.526 177.987 176.300 0.269 0.000 1.137 207 R CA 2.104 58.347 56.100 0.238 0.000 0.945 207 R CB -0.784 29.615 30.300 0.166 0.000 0.845 207 R HN 0.206 nan 8.270 nan 0.000 0.430 208 D N 0.036 120.536 120.400 0.166 0.000 2.352 208 D HA -0.108 4.532 4.640 0.000 0.000 0.232 208 D C 1.392 177.773 176.300 0.135 0.000 1.055 208 D CA 0.341 54.417 54.000 0.127 0.000 0.891 208 D CB 0.210 41.055 40.800 0.074 0.000 0.897 208 D HN 0.241 nan 8.370 nan 0.000 0.529 209 L N -0.672 120.656 121.223 0.175 0.000 2.664 209 L HA 0.229 4.569 4.340 0.000 0.000 0.233 209 L C 1.436 178.502 176.870 0.326 0.000 1.113 209 L CA -0.037 54.922 54.840 0.197 0.000 0.896 209 L CB -0.059 42.046 42.059 0.078 0.000 1.163 209 L HN -0.017 nan 8.230 nan 0.000 0.497 210 F N 0.062 120.128 119.950 0.194 0.000 2.219 210 F HA 0.033 4.560 4.527 0.000 0.000 0.294 210 F C 1.984 177.863 175.800 0.131 0.000 1.086 210 F CA 1.198 59.304 58.000 0.177 0.000 1.330 210 F CB -0.049 39.042 39.000 0.151 0.000 1.047 210 F HN 0.049 nan 8.300 nan 0.000 0.495 211 E N -1.062 119.006 120.200 -0.221 0.000 2.338 211 E HA -0.201 4.149 4.350 0.000 0.000 0.197 211 E C 1.413 177.953 176.600 -0.101 0.000 1.007 211 E CA 0.944 57.156 56.400 -0.313 0.000 0.849 211 E CB -0.282 29.380 29.700 -0.063 0.000 0.774 211 E HN 0.623 nan 8.360 nan 0.000 0.506 212 Y N 0.590 120.838 120.300 -0.086 0.000 2.343 212 Y HA -0.039 4.511 4.550 0.000 0.000 0.294 212 Y C 2.345 178.249 175.900 0.006 0.000 1.122 212 Y CA 1.183 59.282 58.100 -0.001 0.000 1.173 212 Y CB -0.056 38.420 38.460 0.026 0.000 1.077 212 Y HN -0.153 nan 8.280 nan 0.000 0.542 213 T N 1.430 115.996 114.554 0.020 0.000 2.708 213 T HA -0.181 4.169 4.350 0.000 0.000 0.266 213 T C 1.832 176.428 174.700 -0.175 0.000 1.037 213 T CA 1.595 63.685 62.100 -0.017 0.000 1.146 213 T CB -0.663 68.338 68.868 0.222 0.000 0.865 213 T HN 0.297 nan 8.240 nan 0.000 0.435 214 L N 1.304 122.375 121.223 -0.255 0.000 2.043 214 L HA -0.070 4.270 4.340 0.000 0.000 0.212 214 L C 2.513 179.192 176.870 -0.319 0.000 1.075 214 L CA 2.028 56.687 54.840 -0.302 0.000 0.752 214 L CB -0.868 40.927 42.059 -0.440 0.000 0.891 214 L HN 0.225 nan 8.230 nan 0.000 0.432 215 A N -0.753 121.847 122.820 -0.367 0.000 1.855 215 A HA -0.250 4.070 4.320 0.000 0.000 0.215 215 A C 2.308 179.552 177.584 -0.566 0.000 1.191 215 A CA 1.871 53.610 52.037 -0.496 0.000 0.613 215 A CB -1.025 17.674 19.000 -0.501 0.000 0.829 215 A HN 0.657 nan 8.150 nan 0.000 0.442 216 N N -1.079 117.359 118.700 -0.436 0.000 2.188 216 N HA -0.183 4.557 4.740 0.000 0.000 0.184 216 N C 2.096 177.490 175.510 -0.194 0.000 1.018 216 N CA 1.554 54.460 53.050 -0.240 0.000 0.858 216 N CB -0.089 38.212 38.487 -0.310 0.000 0.989 216 N HN 0.614 nan 8.380 nan 0.000 0.426 217 Q N -0.188 119.485 119.800 -0.212 0.000 2.269 217 Q HA 0.111 4.451 4.340 0.000 0.000 0.201 217 Q C 2.185 178.031 176.000 -0.258 0.000 0.946 217 Q CA 1.303 56.986 55.803 -0.200 0.000 0.877 217 Q CB -1.129 27.503 28.738 -0.177 0.000 0.963 217 Q HN 0.604 nan 8.270 nan 0.000 0.472 218 M N 0.363 119.802 119.600 -0.268 0.000 2.213 218 M HA 0.261 4.741 4.480 0.000 0.000 0.263 218 M C 2.459 178.608 176.300 -0.251 0.000 1.062 218 M CA 2.001 57.146 55.300 -0.258 0.000 1.105 218 M CB -1.150 31.300 32.600 -0.250 0.000 1.385 218 M HN 0.684 nan 8.290 nan 0.000 0.417 219 L N -0.149 120.911 121.223 -0.272 0.000 2.056 219 L HA -0.135 4.205 4.340 0.000 0.000 0.207 219 L C 2.526 179.301 176.870 -0.159 0.000 1.078 219 L CA 2.365 57.076 54.840 -0.215 0.000 0.749 219 L CB -0.536 41.398 42.059 -0.209 0.000 0.901 219 L HN 0.466 nan 8.230 nan 0.000 0.433 220 T N 0.130 114.578 114.554 -0.178 0.000 2.821 220 T HA -0.095 4.255 4.350 0.000 0.000 0.267 220 T C 1.941 176.461 174.700 -0.301 0.000 1.046 220 T CA 1.131 63.120 62.100 -0.184 0.000 1.139 220 T CB -0.406 68.355 68.868 -0.180 0.000 0.871 220 T HN 0.561 nan 8.240 nan 0.000 0.454 221 A N 1.378 123.946 122.820 -0.421 0.000 1.902 221 A HA -0.049 4.271 4.320 0.000 0.000 0.217 221 A C 2.338 179.842 177.584 -0.133 0.000 1.181 221 A CA 1.468 53.180 52.037 -0.542 0.000 0.623 221 A CB -0.626 18.134 19.000 -0.400 0.000 0.818 221 A HN 0.436 nan 8.150 nan 0.000 0.443 222 M N -0.829 118.711 119.600 -0.100 0.000 2.098 222 M HA -0.084 4.396 4.480 0.000 0.000 0.262 222 M C 2.622 178.951 176.300 0.049 0.000 1.072 222 M CA 1.367 56.656 55.300 -0.018 0.000 1.133 222 M CB -0.446 32.112 32.600 -0.071 0.000 1.344 222 M HN 0.458 nan 8.290 nan 0.000 0.414 223 A N 0.403 123.230 122.820 0.012 0.000 1.917 223 A HA -0.267 4.053 4.320 0.000 0.000 0.219 223 A C 2.194 179.858 177.584 0.133 0.000 1.182 223 A CA 2.637 54.718 52.037 0.073 0.000 0.633 223 A CB -1.415 17.601 19.000 0.026 0.000 0.819 223 A HN 0.601 nan 8.150 nan 0.000 0.448 224 Q N -1.399 118.469 119.800 0.114 0.000 2.119 224 Q HA 0.109 4.449 4.340 0.000 0.000 0.201 224 Q C 2.200 178.302 176.000 0.170 0.000 0.972 224 Q CA 1.833 57.737 55.803 0.169 0.000 0.847 224 Q CB -1.448 27.466 28.738 0.294 0.000 0.903 224 Q HN 0.915 nan 8.270 nan 0.000 0.433 225 G N -1.865 107.052 108.800 0.195 0.000 2.985 225 G HA2 0.132 4.092 3.960 0.000 0.000 0.209 225 G HA3 0.132 4.092 3.960 0.000 0.000 0.209 225 G C 1.110 176.078 174.900 0.113 0.000 1.165 225 G CA 0.881 46.058 45.100 0.128 0.000 0.776 225 G HN 0.611 nan 8.290 nan 0.000 0.541 226 Y N 0.740 121.047 120.300 0.012 0.000 2.522 226 Y HA 0.465 5.015 4.550 0.000 0.000 0.277 226 Y C 2.495 178.394 175.900 -0.001 0.000 1.104 226 Y CA 0.664 58.763 58.100 -0.001 0.000 1.260 226 Y CB 0.205 38.663 38.460 -0.003 0.000 1.151 226 Y HN 0.131 nan 8.280 nan 0.000 0.539 227 A N 0.412 123.226 122.820 -0.010 0.000 2.066 227 A HA 0.091 4.411 4.320 0.000 0.000 0.218 227 A C 2.173 179.693 177.584 -0.107 0.000 1.157 227 A CA 1.378 53.361 52.037 -0.090 0.000 0.670 227 A CB -1.029 17.983 19.000 0.020 0.000 0.804 227 A HN 0.545 nan 8.150 nan 0.000 0.453 228 A N -0.777 122.001 122.820 -0.070 0.000 1.935 228 A HA 0.276 4.596 4.320 0.000 0.000 0.214 228 A C 2.055 179.574 177.584 -0.109 0.000 1.178 228 A CA 1.599 53.593 52.037 -0.073 0.000 0.640 228 A CB -0.651 18.321 19.000 -0.046 0.000 0.825 228 A HN 0.630 nan 8.150 nan 0.000 0.447 229 E N -0.553 119.566 120.200 -0.136 0.000 2.208 229 E HA 0.126 4.476 4.350 0.000 0.000 0.193 229 E C 1.810 178.295 176.600 -0.193 0.000 0.988 229 E CA 1.451 57.761 56.400 -0.150 0.000 0.828 229 E CB -1.300 28.333 29.700 -0.112 0.000 0.763 229 E HN 1.169 nan 8.360 nan 0.000 0.478 230 I N -0.133 120.261 120.570 -0.293 0.000 3.428 230 I HA 0.235 4.405 4.170 0.000 0.000 0.286 230 I C 2.411 178.433 176.117 -0.157 0.000 1.287 230 I CA 1.703 62.839 61.300 -0.273 0.000 1.396 230 I CB -0.434 37.322 38.000 -0.407 0.000 1.062 230 I HN 0.306 nan 8.210 nan 0.000 0.471 231 S N -0.195 115.428 115.700 -0.128 0.000 2.497 231 S HA 0.458 4.928 4.470 0.000 0.000 0.218 231 S C 2.281 176.840 174.600 -0.069 0.000 1.023 231 S CA 0.925 59.075 58.200 -0.084 0.000 0.913 231 S CB 0.302 63.460 63.200 -0.070 0.000 0.800 231 S HN 0.895 nan 8.310 nan 0.000 0.505 232 A N 1.840 124.614 122.820 -0.076 0.000 1.997 232 A HA 0.265 4.585 4.320 0.000 0.000 0.212 232 A C 2.202 179.757 177.584 -0.048 0.000 1.178 232 A CA 1.037 53.038 52.037 -0.060 0.000 0.698 232 A CB -0.618 18.340 19.000 -0.070 0.000 0.842 232 A HN 0.411 nan 8.150 nan 0.000 0.458 233 R N 1.087 121.554 120.500 -0.055 0.000 2.056 233 R HA -0.114 4.226 4.340 0.000 0.000 0.227 233 R C 2.327 178.605 176.300 -0.036 0.000 1.149 233 R CA 1.897 57.974 56.100 -0.039 0.000 0.937 233 R CB -1.291 28.983 30.300 -0.043 0.000 0.835 233 R HN 0.783 nan 8.270 nan 0.000 0.430 234 R N 0.608 121.079 120.500 -0.047 0.000 2.127 234 R HA -0.116 4.224 4.340 0.000 0.000 0.238 234 R C 1.998 178.280 176.300 -0.030 0.000 1.134 234 R CA 2.133 58.210 56.100 -0.038 0.000 0.975 234 R CB -0.570 29.702 30.300 -0.046 0.000 0.865 234 R HN 0.553 nan 8.270 nan 0.000 0.447 235 N N 0.465 119.146 118.700 -0.032 0.000 2.336 235 N HA 0.014 4.754 4.740 0.000 0.000 0.177 235 N C 1.690 177.188 175.510 -0.019 0.000 1.018 235 N CA 1.276 54.311 53.050 -0.025 0.000 0.878 235 N CB 0.007 38.477 38.487 -0.028 0.000 0.997 235 N HN 0.335 nan 8.380 nan 0.000 0.433 236 A N 0.424 123.232 122.820 -0.019 0.000 1.929 236 A HA 0.039 4.359 4.320 0.000 0.000 0.216 236 A C 1.873 179.451 177.584 -0.010 0.000 1.176 236 A CA 0.943 52.972 52.037 -0.013 0.000 0.628 236 A CB -0.382 18.612 19.000 -0.011 0.000 0.816 236 A HN 0.330 nan 8.150 nan 0.000 0.444 237 M N -0.035 119.558 119.600 -0.012 0.000 2.659 237 M HA -0.012 4.468 4.480 0.000 0.000 0.243 237 M C 1.110 177.404 176.300 -0.010 0.000 1.111 237 M CA 1.024 56.318 55.300 -0.010 0.000 1.070 237 M CB -0.798 31.796 32.600 -0.011 0.000 1.525 237 M HN 0.516 nan 8.290 nan 0.000 0.517 238 D N 0.700 121.093 120.400 -0.011 0.000 2.262 238 D HA -0.059 4.581 4.640 0.000 0.000 0.212 238 D C 1.346 177.641 176.300 -0.007 0.000 0.964 238 D CA 1.011 55.005 54.000 -0.010 0.000 0.875 238 D CB 0.191 40.983 40.800 -0.012 0.000 0.996 238 D HN 0.141 nan 8.370 nan 0.000 0.497 239 N N -0.516 118.180 118.700 -0.007 0.000 2.467 239 N HA 0.170 4.910 4.740 0.000 0.000 0.184 239 N C 1.098 176.607 175.510 -0.002 0.000 1.106 239 N CA 0.687 53.734 53.050 -0.004 0.000 0.892 239 N CB 0.266 38.751 38.487 -0.004 0.000 0.969 239 N HN 0.219 nan 8.380 nan 0.000 0.454 240 A N -0.775 122.044 122.820 -0.002 0.000 2.030 240 A HA 0.114 4.434 4.320 0.000 0.000 0.215 240 A C 2.151 179.734 177.584 -0.001 0.000 1.164 240 A CA 0.636 52.673 52.037 -0.001 0.000 0.697 240 A CB -0.209 18.789 19.000 -0.002 0.000 0.827 240 A HN 0.162 nan 8.150 nan 0.000 0.457 241 S N 0.104 115.802 115.700 -0.003 0.000 2.382 241 S HA -0.082 4.388 4.470 0.000 0.000 0.228 241 S C 2.356 176.955 174.600 -0.001 0.000 1.027 241 S CA 1.871 60.068 58.200 -0.004 0.000 0.991 241 S CB -0.241 62.955 63.200 -0.006 0.000 0.823 241 S HN 0.805 nan 8.310 nan 0.000 0.469 242 K N 1.716 122.116 120.400 0.000 0.000 2.137 242 K HA 0.092 4.412 4.320 0.000 0.000 0.202 242 K C 1.675 178.279 176.600 0.007 0.000 1.052 242 K CA 1.306 57.594 56.287 0.003 0.000 0.961 242 K CB -1.170 31.332 32.500 0.002 0.000 0.741 242 K HN 0.346 nan 8.250 nan 0.000 0.452 243 N N 1.072 119.776 118.700 0.007 0.000 1.997 243 N HA -0.102 4.638 4.740 0.000 0.000 0.198 243 N C 1.860 177.380 175.510 0.017 0.000 1.063 243 N CA 2.619 55.676 53.050 0.011 0.000 0.860 243 N CB -0.534 37.959 38.487 0.009 0.000 1.063 243 N HN 0.388 nan 8.380 nan 0.000 0.424 244 A N -0.936 121.892 122.820 0.013 0.000 2.239 244 A HA 0.192 4.512 4.320 0.000 0.000 0.209 244 A C 1.965 179.558 177.584 0.014 0.000 1.171 244 A CA 1.106 53.152 52.037 0.016 0.000 0.768 244 A CB -1.022 17.979 19.000 0.002 0.000 0.790 244 A HN 0.501 nan 8.150 nan 0.000 0.478 245 G N -0.688 108.119 108.800 0.011 0.000 2.598 245 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 245 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 245 G C 0.789 175.701 174.900 0.019 0.000 1.131 245 G CA 1.003 46.108 45.100 0.010 0.000 0.785 245 G HN 0.474 nan 8.290 nan 0.000 0.539 246 D N -0.435 119.982 120.400 0.028 0.000 2.422 246 D HA 0.117 4.757 4.640 0.000 0.000 0.218 246 D C 2.671 179.007 176.300 0.061 0.000 1.047 246 D CA 0.802 54.824 54.000 0.036 0.000 0.885 246 D CB -0.360 40.457 40.800 0.027 0.000 1.035 246 D HN 0.320 nan 8.370 nan 0.000 0.502 247 M N 0.297 119.943 119.600 0.077 0.000 2.630 247 M HA 0.145 4.625 4.480 0.000 0.000 0.254 247 M C 2.047 178.446 176.300 0.165 0.000 1.092 247 M CA 0.888 56.277 55.300 0.148 0.000 1.087 247 M CB -1.278 31.404 32.600 0.138 0.000 1.453 247 M HN 0.017 nan 8.290 nan 0.000 0.509 248 I N -0.081 120.538 120.570 0.082 0.000 2.400 248 I HA -0.170 4.001 4.170 0.000 0.000 0.248 248 I C 1.919 178.080 176.117 0.074 0.000 1.109 248 I CA 0.957 62.289 61.300 0.053 0.000 1.425 248 I CB -0.163 37.843 38.000 0.009 0.000 1.094 248 I HN 0.516 nan 8.210 nan 0.000 0.425 249 N N 1.193 119.933 118.700 0.067 0.000 2.220 249 N HA -0.106 4.634 4.740 0.000 0.000 0.182 249 N C 2.128 177.682 175.510 0.074 0.000 1.023 249 N CA 1.461 54.546 53.050 0.059 0.000 0.856 249 N CB -0.778 37.731 38.487 0.038 0.000 0.997 249 N HN 0.238 nan 8.380 nan 0.000 0.429 250 R N 0.856 121.399 120.500 0.072 0.000 2.096 250 R HA -0.130 4.210 4.340 0.000 0.000 0.240 250 R C 2.136 178.457 176.300 0.036 0.000 1.139 250 R CA 1.689 57.811 56.100 0.036 0.000 0.952 250 R CB -2.018 28.290 30.300 0.012 0.000 0.854 250 R HN 0.334 nan 8.270 nan 0.000 0.436 251 Y N 0.518 120.835 120.300 0.027 0.000 2.242 251 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 251 Y C 3.210 179.154 175.900 0.073 0.000 1.137 251 Y CA 1.803 59.929 58.100 0.043 0.000 1.181 251 Y CB -0.247 38.230 38.460 0.028 0.000 0.989 251 Y HN 0.376 nan 8.280 nan 0.000 0.527 252 S N -0.011 115.816 115.700 0.210 0.000 2.370 252 S HA -0.196 4.274 4.470 0.000 0.000 0.226 252 S C 1.965 176.678 174.600 0.189 0.000 1.033 252 S CA 1.731 60.027 58.200 0.160 0.000 1.011 252 S CB -0.521 62.727 63.200 0.080 0.000 0.852 252 S HN 0.435 nan 8.310 nan 0.000 0.457 253 I N 0.805 121.447 120.570 0.121 0.000 2.315 253 I HA -0.090 4.080 4.170 0.000 0.000 0.248 253 I C 2.195 178.358 176.117 0.077 0.000 1.117 253 I CA 0.892 62.243 61.300 0.085 0.000 1.404 253 I CB -0.216 37.810 38.000 0.043 0.000 1.071 253 I HN 0.277 nan 8.210 nan 0.000 0.419 254 L N -0.561 120.706 121.223 0.073 0.000 2.313 254 L HA -0.184 4.156 4.340 0.000 0.000 0.214 254 L C 2.517 179.447 176.870 0.101 0.000 1.119 254 L CA 0.752 55.615 54.840 0.039 0.000 0.809 254 L CB -0.239 41.790 42.059 -0.049 0.000 0.933 254 L HN 0.299 nan 8.230 nan 0.000 0.449 255 Y N 0.701 121.039 120.300 0.064 0.000 2.133 255 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 255 Y C 2.377 178.300 175.900 0.038 0.000 1.134 255 Y CA 1.806 59.947 58.100 0.068 0.000 1.133 255 Y CB -0.212 38.294 38.460 0.078 0.000 0.987 255 Y HN 0.191 nan 8.280 nan 0.000 0.502 256 N N 0.513 119.178 118.700 -0.059 0.000 2.223 256 N HA -0.198 4.542 4.740 0.000 0.000 0.185 256 N C 2.207 177.634 175.510 -0.138 0.000 1.016 256 N CA 1.811 54.762 53.050 -0.165 0.000 0.863 256 N CB -0.569 37.933 38.487 0.025 0.000 0.983 256 N HN 0.552 nan 8.380 nan 0.000 0.429 257 R N 0.883 121.342 120.500 -0.069 0.000 2.139 257 R HA -0.084 4.256 4.340 0.000 0.000 0.243 257 R C 2.220 178.470 176.300 -0.084 0.000 1.145 257 R CA 2.046 58.112 56.100 -0.058 0.000 0.976 257 R CB -1.823 28.459 30.300 -0.031 0.000 0.866 257 R HN 0.402 nan 8.270 nan 0.000 0.449 258 T N -0.933 113.544 114.554 -0.129 0.000 3.044 258 T HA 0.062 4.412 4.350 0.000 0.000 0.255 258 T C 1.950 176.533 174.700 -0.196 0.000 1.073 258 T CA 0.561 62.581 62.100 -0.134 0.000 1.125 258 T CB -0.039 68.766 68.868 -0.106 0.000 0.908 258 T HN 0.537 nan 8.240 nan 0.000 0.480 259 R N 1.521 121.822 120.500 -0.332 0.000 2.088 259 R HA -0.132 4.208 4.340 0.000 0.000 0.232 259 R C 2.407 178.610 176.300 -0.163 0.000 1.136 259 R CA 1.659 57.560 56.100 -0.332 0.000 0.926 259 R CB -0.251 29.772 30.300 -0.462 0.000 0.837 259 R HN 0.429 nan 8.270 nan 0.000 0.429 260 Q N -0.019 119.705 119.800 -0.127 0.000 2.014 260 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 260 Q C 2.248 178.212 176.000 -0.061 0.000 0.993 260 Q CA 1.938 57.697 55.803 -0.073 0.000 0.850 260 Q CB -0.391 28.314 28.738 -0.055 0.000 0.916 260 Q HN 0.503 nan 8.270 nan 0.000 0.417 261 A N 0.628 123.410 122.820 -0.064 0.000 1.915 261 A HA -0.234 4.086 4.320 0.000 0.000 0.220 261 A C 2.369 179.928 177.584 -0.042 0.000 1.198 261 A CA 2.210 54.218 52.037 -0.048 0.000 0.647 261 A CB -0.987 17.984 19.000 -0.048 0.000 0.825 261 A HN 0.261 nan 8.150 nan 0.000 0.456 262 V N 0.007 119.890 119.914 -0.051 0.000 2.548 262 V HA -0.204 3.916 4.120 0.000 0.000 0.249 262 V C 2.363 178.439 176.094 -0.030 0.000 1.055 262 V CA 1.663 63.940 62.300 -0.038 0.000 1.065 262 V CB -0.750 31.048 31.823 -0.042 0.000 0.681 262 V HN 0.586 nan 8.190 nan 0.000 0.462 263 I N 0.281 120.831 120.570 -0.034 0.000 2.163 263 I HA -0.241 3.929 4.170 0.000 0.000 0.243 263 I C 2.564 178.669 176.117 -0.020 0.000 1.085 263 I CA 1.913 63.199 61.300 -0.025 0.000 1.347 263 I CB -1.016 36.969 38.000 -0.025 0.000 1.044 263 I HN 0.275 nan 8.210 nan 0.000 0.408 264 T N 0.753 115.293 114.554 -0.022 0.000 2.595 264 T HA -0.190 4.160 4.350 0.000 0.000 0.264 264 T C 1.738 176.429 174.700 -0.015 0.000 1.058 264 T CA 2.083 64.172 62.100 -0.018 0.000 1.166 264 T CB -0.519 68.338 68.868 -0.019 0.000 0.863 264 T HN 0.262 nan 8.240 nan 0.000 0.415 265 N N 0.762 119.452 118.700 -0.017 0.000 2.094 265 N HA -0.108 4.632 4.740 0.000 0.000 0.191 265 N C 1.909 177.413 175.510 -0.011 0.000 1.023 265 N CA 1.145 54.187 53.050 -0.014 0.000 0.857 265 N CB -0.205 38.274 38.487 -0.015 0.000 1.013 265 N HN 0.478 nan 8.380 nan 0.000 0.426 266 E N -0.334 119.859 120.200 -0.012 0.000 2.051 266 E HA -0.182 4.168 4.350 0.000 0.000 0.192 266 E C 1.829 178.424 176.600 -0.008 0.000 0.991 266 E CA 0.792 57.187 56.400 -0.009 0.000 0.799 266 E CB -0.150 29.544 29.700 -0.009 0.000 0.748 266 E HN 0.204 nan 8.360 nan 0.000 0.449 267 L N 0.598 121.816 121.223 -0.008 0.000 1.994 267 L HA -0.151 4.189 4.340 0.000 0.000 0.208 267 L C 2.323 179.189 176.870 -0.006 0.000 1.071 267 L CA 1.333 56.169 54.840 -0.007 0.000 0.745 267 L CB -0.618 41.437 42.059 -0.008 0.000 0.892 267 L HN -0.066 nan 8.230 nan 0.000 0.431 268 V N 0.141 120.051 119.914 -0.007 0.000 2.439 268 V HA -0.351 3.769 4.120 0.000 0.000 0.253 268 V C 2.343 178.434 176.094 -0.006 0.000 1.074 268 V CA 2.052 64.348 62.300 -0.007 0.000 1.076 268 V CB -0.779 31.040 31.823 -0.008 0.000 0.664 268 V HN 0.535 nan 8.190 nan 0.000 0.461 269 D N -0.198 120.199 120.400 -0.006 0.000 2.117 269 D HA -0.096 4.544 4.640 0.000 0.000 0.198 269 D C 2.016 178.314 176.300 -0.004 0.000 0.982 269 D CA 1.352 55.349 54.000 -0.005 0.000 0.828 269 D CB -0.121 40.677 40.800 -0.005 0.000 0.967 269 D HN 0.455 nan 8.370 nan 0.000 0.464 270 I N 0.727 121.295 120.570 -0.004 0.000 2.226 270 I HA -0.227 3.943 4.170 0.000 0.000 0.245 270 I C 2.199 178.314 176.117 -0.003 0.000 1.100 270 I CA 0.398 61.696 61.300 -0.003 0.000 1.374 270 I CB -0.172 37.826 38.000 -0.003 0.000 1.057 270 I HN -0.002 nan 8.210 nan 0.000 0.413 271 I N 1.074 121.642 120.570 -0.003 0.000 2.099 271 I HA -0.269 3.901 4.170 0.000 0.000 0.239 271 I C 2.698 178.813 176.117 -0.003 0.000 1.066 271 I CA 1.950 63.248 61.300 -0.003 0.000 1.324 271 I CB -1.875 36.123 38.000 -0.004 0.000 1.037 271 I HN 0.260 nan 8.210 nan 0.000 0.401 272 T N 1.004 115.556 114.554 -0.003 0.000 2.653 272 T HA -0.180 4.170 4.350 0.000 0.000 0.268 272 T C 1.947 176.646 174.700 -0.002 0.000 1.035 272 T CA 1.724 63.822 62.100 -0.003 0.000 1.154 272 T CB -0.978 67.888 68.868 -0.003 0.000 0.862 272 T HN 0.562 nan 8.240 nan 0.000 0.441 273 G N 0.817 109.615 108.800 -0.002 0.000 2.432 273 G HA2 0.023 3.983 3.960 0.000 0.000 0.219 273 G HA3 0.023 3.983 3.960 0.000 0.000 0.219 273 G C 1.610 176.509 174.900 -0.002 0.000 1.135 273 G CA 0.742 45.840 45.100 -0.002 0.000 0.767 273 G HN 0.633 nan 8.290 nan 0.000 0.550 274 A N 0.145 122.964 122.820 -0.002 0.000 2.218 274 A HA 0.378 4.698 4.320 0.000 0.000 0.209 274 A C 2.464 180.047 177.584 -0.002 0.000 1.168 274 A CA 1.331 53.367 52.037 -0.002 0.000 0.804 274 A CB -0.195 18.804 19.000 -0.002 0.000 0.834 274 A HN 0.233 nan 8.150 nan 0.000 0.482 275 S N 0.770 116.469 115.700 -0.002 0.000 2.359 275 S HA -0.118 4.352 4.470 0.000 0.000 0.222 275 S C 1.484 176.083 174.600 -0.002 0.000 1.038 275 S CA 1.240 59.439 58.200 -0.002 0.000 1.051 275 S CB -0.335 62.864 63.200 -0.002 0.000 0.944 275 S HN 0.715 nan 8.310 nan 0.000 0.433 276 S N 0.000 115.699 115.700 -0.001 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517