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 3oeh_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNL XXXXXXXXXX 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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 T N -1.196 113.340 114.554 -0.030 0.000 2.874 2 T HA 0.600 4.943 4.350 -0.012 0.000 0.281 2 T C 1.229 175.921 174.700 -0.014 0.000 0.994 2 T CA -0.021 62.066 62.100 -0.022 0.000 1.015 2 T CB 0.925 69.786 68.868 -0.010 0.000 1.028 2 T HN 0.320 nan 8.240 nan 0.000 0.523 3 L N 0.276 121.493 121.223 -0.010 0.000 2.079 3 L HA -0.082 4.251 4.340 -0.012 0.000 0.210 3 L C 2.895 179.811 176.870 0.077 0.000 1.081 3 L CA 1.653 56.508 54.840 0.024 0.000 0.752 3 L CB -0.437 41.621 42.059 -0.002 0.000 0.896 3 L HN 0.855 nan 8.230 nan 0.000 0.433 4 K N -0.082 120.344 120.400 0.044 0.000 2.103 4 K HA -0.188 4.125 4.320 -0.012 0.000 0.204 4 K C 1.883 178.506 176.600 0.038 0.000 1.052 4 K CA 1.172 57.486 56.287 0.044 0.000 0.945 4 K CB 0.139 32.655 32.500 0.027 0.000 0.722 4 K HN 0.285 nan 8.250 nan 0.000 0.443 5 E N -0.349 119.865 120.200 0.023 0.000 2.077 5 E HA -0.159 4.184 4.350 -0.012 0.000 0.193 5 E C 1.831 178.438 176.600 0.012 0.000 0.989 5 E CA 1.284 57.692 56.400 0.014 0.000 0.800 5 E CB 0.194 29.892 29.700 -0.003 0.000 0.746 5 E HN 0.052 nan 8.360 nan 0.000 0.452 6 V N 0.787 120.706 119.914 0.007 0.000 2.488 6 V HA -0.184 3.929 4.120 -0.012 0.000 0.246 6 V C 2.205 178.333 176.094 0.057 0.000 1.046 6 V CA 1.620 63.913 62.300 -0.012 0.000 1.053 6 V CB -0.267 31.552 31.823 -0.007 0.000 0.679 6 V HN 0.238 nan 8.190 nan 0.000 0.458 7 E N 0.507 120.764 120.200 0.095 0.000 2.106 7 E HA -0.249 4.093 4.350 -0.012 0.000 0.192 7 E C 2.179 178.776 176.600 -0.005 0.000 0.984 7 E CA 1.785 58.193 56.400 0.013 0.000 0.806 7 E CB -0.081 29.667 29.700 0.080 0.000 0.750 7 E HN 0.755 nan 8.360 nan 0.000 0.458 8 M N -1.614 118.002 119.600 0.027 0.000 2.514 8 M HA 0.141 4.614 4.480 -0.012 0.000 0.258 8 M C 1.886 178.215 176.300 0.048 0.000 1.119 8 M CA 0.831 56.146 55.300 0.026 0.000 1.111 8 M CB 0.482 33.097 32.600 0.025 0.000 1.390 8 M HN -0.194 nan 8.290 nan 0.000 0.475 9 R N 0.750 121.301 120.500 0.086 0.000 2.312 9 R HA 0.160 4.493 4.340 -0.012 0.000 0.205 9 R C 1.778 178.224 176.300 0.243 0.000 0.904 9 R CA 0.301 56.493 56.100 0.154 0.000 1.052 9 R CB 0.023 30.446 30.300 0.205 0.000 1.014 9 R HN 0.512 nan 8.270 nan 0.000 0.503 10 L N 0.976 122.326 121.223 0.212 0.000 2.071 10 L HA 0.035 4.367 4.340 -0.012 0.000 0.201 10 L C 1.910 178.803 176.870 0.040 0.000 1.076 10 L CA 1.754 56.702 54.840 0.179 0.000 0.755 10 L CB -0.571 41.547 42.059 0.098 0.000 0.915 10 L HN -0.184 nan 8.230 nan 0.000 0.445 11 K N 0.229 120.627 120.400 -0.003 0.000 2.077 11 K HA -0.241 4.072 4.320 -0.012 0.000 0.213 11 K C 2.187 178.780 176.600 -0.011 0.000 1.051 11 K CA 2.263 58.536 56.287 -0.023 0.000 0.929 11 K CB -0.502 31.982 32.500 -0.027 0.000 0.715 11 K HN 0.718 nan 8.250 nan 0.000 0.451 12 S N 0.600 116.302 115.700 0.002 0.000 2.399 12 S HA -0.102 4.361 4.470 -0.012 0.000 0.231 12 S C 2.017 176.607 174.600 -0.017 0.000 1.022 12 S CA 0.955 59.153 58.200 -0.003 0.000 0.983 12 S CB -0.402 62.801 63.200 0.007 0.000 0.803 12 S HN 0.246 nan 8.310 nan 0.000 0.480 13 I N 1.124 121.678 120.570 -0.026 0.000 2.500 13 I HA -0.013 4.150 4.170 -0.012 0.000 0.252 13 I C 2.671 178.762 176.117 -0.044 0.000 1.142 13 I CA 0.804 62.072 61.300 -0.054 0.000 1.451 13 I CB -0.184 37.749 38.000 -0.111 0.000 1.093 13 I HN 0.228 nan 8.210 nan 0.000 0.430 14 K N 0.775 121.155 120.400 -0.033 0.000 2.152 14 K HA -0.198 4.115 4.320 -0.012 0.000 0.206 14 K C 1.738 178.323 176.600 -0.025 0.000 1.048 14 K CA 1.605 57.875 56.287 -0.029 0.000 0.933 14 K CB -0.121 32.361 32.500 -0.031 0.000 0.721 14 K HN 0.267 nan 8.250 nan 0.000 0.447 15 N N 0.505 119.191 118.700 -0.022 0.000 2.109 15 N HA -0.047 4.686 4.740 -0.012 0.000 0.188 15 N C 1.659 177.157 175.510 -0.019 0.000 1.034 15 N CA 0.994 54.033 53.050 -0.018 0.000 0.846 15 N CB -0.004 38.474 38.487 -0.015 0.000 1.010 15 N HN 0.049 nan 8.380 nan 0.000 0.425 16 I N 0.963 121.520 120.570 -0.022 0.000 2.194 16 I HA -0.278 3.885 4.170 -0.012 0.000 0.246 16 I C 2.433 178.536 176.117 -0.024 0.000 1.093 16 I CA 1.182 62.468 61.300 -0.023 0.000 1.355 16 I CB -0.345 37.638 38.000 -0.029 0.000 1.046 16 I HN 0.306 nan 8.210 nan 0.000 0.413 17 E N 1.962 122.146 120.200 -0.028 0.000 2.038 17 E HA -0.312 4.031 4.350 -0.012 0.000 0.195 17 E C 2.190 178.779 176.600 -0.019 0.000 1.000 17 E CA 1.792 58.177 56.400 -0.025 0.000 0.803 17 E CB -0.121 29.562 29.700 -0.028 0.000 0.750 17 E HN 0.428 nan 8.360 nan 0.000 0.448 18 K N -0.045 120.345 120.400 -0.017 0.000 2.103 18 K HA -0.148 4.165 4.320 -0.012 0.000 0.207 18 K C 2.222 178.815 176.600 -0.012 0.000 1.048 18 K CA 1.292 57.571 56.287 -0.014 0.000 0.930 18 K CB -0.041 32.451 32.500 -0.013 0.000 0.716 18 K HN 0.109 nan 8.250 nan 0.000 0.444 19 I N 1.439 122.001 120.570 -0.013 0.000 2.162 19 I HA -0.209 3.954 4.170 -0.012 0.000 0.238 19 I C 2.614 178.724 176.117 -0.011 0.000 1.076 19 I CA 1.902 63.195 61.300 -0.011 0.000 1.353 19 I CB -1.806 36.187 38.000 -0.011 0.000 1.063 19 I HN 0.372 nan 8.210 nan 0.000 0.408 20 T N -1.255 113.291 114.554 -0.013 0.000 2.897 20 T HA -0.216 4.126 4.350 -0.012 0.000 0.271 20 T C 1.896 176.588 174.700 -0.012 0.000 1.084 20 T CA 1.257 63.350 62.100 -0.013 0.000 1.123 20 T CB -0.272 68.587 68.868 -0.015 0.000 0.865 20 T HN 0.251 nan 8.240 nan 0.000 0.496 21 K N 0.587 120.980 120.400 -0.012 0.000 2.116 21 K HA -0.029 4.284 4.320 -0.012 0.000 0.203 21 K C 2.413 179.007 176.600 -0.009 0.000 1.052 21 K CA 1.424 57.704 56.287 -0.011 0.000 0.952 21 K CB -0.222 32.272 32.500 -0.011 0.000 0.729 21 K HN 0.415 nan 8.250 nan 0.000 0.446 22 T N 1.865 116.414 114.554 -0.009 0.000 2.821 22 T HA -0.143 4.200 4.350 -0.012 0.000 0.267 22 T C 1.678 176.374 174.700 -0.007 0.000 1.046 22 T CA 1.540 63.635 62.100 -0.007 0.000 1.139 22 T CB -0.096 68.768 68.868 -0.006 0.000 0.871 22 T HN 0.400 nan 8.240 nan 0.000 0.454 23 M N 0.237 119.832 119.600 -0.009 0.000 2.561 23 M HA 0.344 4.817 4.480 -0.012 0.000 0.238 23 M C 1.961 178.253 176.300 -0.014 0.000 1.131 23 M CA 0.957 56.251 55.300 -0.010 0.000 1.046 23 M CB -0.255 32.340 32.600 -0.009 0.000 1.532 23 M HN -0.021 nan 8.290 nan 0.000 0.497 24 K N 2.009 122.401 120.400 -0.013 0.000 2.116 24 K HA 0.026 4.339 4.320 -0.012 0.000 0.203 24 K C 1.624 178.216 176.600 -0.014 0.000 1.052 24 K CA 1.120 57.399 56.287 -0.015 0.000 0.952 24 K CB 0.026 32.518 32.500 -0.012 0.000 0.729 24 K HN 0.504 nan 8.250 nan 0.000 0.446 25 I N 0.476 121.040 120.570 -0.010 0.000 2.584 25 I HA -0.157 4.006 4.170 -0.012 0.000 0.255 25 I C 2.181 178.293 176.117 -0.008 0.000 1.145 25 I CA 0.234 61.529 61.300 -0.008 0.000 1.462 25 I CB -0.049 37.948 38.000 -0.005 0.000 1.102 25 I HN -0.095 nan 8.210 nan 0.000 0.433 26 V N 1.563 121.472 119.914 -0.007 0.000 2.287 26 V HA -0.253 3.860 4.120 -0.012 0.000 0.248 26 V C 1.978 178.067 176.094 -0.009 0.000 1.053 26 V CA 2.096 64.393 62.300 -0.005 0.000 1.027 26 V CB -0.648 31.173 31.823 -0.003 0.000 0.646 26 V HN 0.525 nan 8.190 nan 0.000 0.447 27 A N -1.459 121.350 122.820 -0.019 0.000 2.929 27 A HA 0.386 4.699 4.320 -0.012 0.000 0.279 27 A C 1.716 179.279 177.584 -0.035 0.000 1.418 27 A CA 0.848 52.864 52.037 -0.035 0.000 1.035 27 A CB 0.036 19.005 19.000 -0.052 0.000 1.047 27 A HN 0.399 nan 8.150 nan 0.000 0.609 28 S N -1.333 114.354 115.700 -0.021 0.000 2.807 28 S HA -0.038 4.425 4.470 -0.012 0.000 0.247 28 S C 1.873 176.467 174.600 -0.010 0.000 1.078 28 S CA 1.305 59.495 58.200 -0.017 0.000 0.867 28 S CB -0.119 63.075 63.200 -0.011 0.000 0.797 28 S HN 0.484 nan 8.310 nan 0.000 0.515 29 T N 2.058 116.609 114.554 -0.004 0.000 2.720 29 T HA -0.073 4.270 4.350 -0.012 0.000 0.268 29 T C 1.842 176.547 174.700 0.009 0.000 1.037 29 T CA 1.427 63.529 62.100 0.004 0.000 1.144 29 T CB -0.341 68.531 68.868 0.006 0.000 0.864 29 T HN 0.316 nan 8.240 nan 0.000 0.444 30 R N 0.185 120.688 120.500 0.005 0.000 2.285 30 R HA 0.073 4.406 4.340 -0.012 0.000 0.213 30 R C 2.067 178.363 176.300 -0.006 0.000 1.068 30 R CA 0.470 56.578 56.100 0.014 0.000 1.004 30 R CB -0.227 30.077 30.300 0.006 0.000 0.873 30 R HN 0.267 nan 8.270 nan 0.000 0.467 31 L N -0.637 120.572 121.223 -0.022 0.000 2.202 31 L HA 0.044 4.377 4.340 -0.012 0.000 0.205 31 L C 2.113 178.983 176.870 -0.000 0.000 1.083 31 L CA 1.450 56.272 54.840 -0.030 0.000 0.790 31 L CB -0.323 41.714 42.059 -0.037 0.000 0.942 31 L HN 0.020 nan 8.230 nan 0.000 0.452 32 S N -0.512 115.192 115.700 0.007 0.000 2.368 32 S HA -0.238 4.225 4.470 -0.012 0.000 0.225 32 S C 2.131 176.747 174.600 0.026 0.000 1.030 32 S CA 1.644 59.852 58.200 0.014 0.000 0.999 32 S CB -0.243 62.964 63.200 0.012 0.000 0.844 32 S HN 0.377 nan 8.310 nan 0.000 0.459 33 K N 1.109 121.530 120.400 0.035 0.000 2.288 33 K HA 0.248 4.561 4.320 -0.012 0.000 0.201 33 K C 1.247 177.891 176.600 0.074 0.000 1.048 33 K CA 1.107 57.423 56.287 0.048 0.000 0.956 33 K CB -0.378 32.153 32.500 0.051 0.000 0.746 33 K HN 0.331 nan 8.250 nan 0.000 0.461 34 A N -0.309 122.562 122.820 0.085 0.000 2.430 34 A HA 0.197 4.510 4.320 -0.012 0.000 0.243 34 A C 1.217 178.846 177.584 0.075 0.000 1.254 34 A CA -0.212 51.901 52.037 0.127 0.000 0.914 34 A CB 0.036 19.142 19.000 0.177 0.000 0.998 34 A HN 0.170 nan 8.150 nan 0.000 0.515 35 E N -0.074 120.153 120.200 0.046 0.000 2.251 35 E HA -0.012 4.331 4.350 -0.012 0.000 0.194 35 E C 1.577 178.199 176.600 0.037 0.000 0.964 35 E CA 0.522 56.943 56.400 0.036 0.000 0.868 35 E CB 0.101 29.815 29.700 0.023 0.000 0.828 35 E HN 0.608 nan 8.360 nan 0.000 0.481 36 K N 0.761 121.183 120.400 0.036 0.000 2.155 36 K HA 0.020 4.333 4.320 -0.012 0.000 0.203 36 K C 1.909 178.530 176.600 0.034 0.000 1.052 36 K CA 0.907 57.213 56.287 0.031 0.000 0.948 36 K CB 0.097 32.612 32.500 0.026 0.000 0.728 36 K HN -0.007 nan 8.250 nan 0.000 0.448 37 A N 0.930 123.777 122.820 0.045 0.000 2.067 37 A HA -0.092 4.221 4.320 -0.012 0.000 0.217 37 A C 1.901 179.512 177.584 0.045 0.000 1.156 37 A CA 1.033 53.096 52.037 0.043 0.000 0.683 37 A CB -0.193 18.839 19.000 0.053 0.000 0.808 37 A HN 0.219 nan 8.150 nan 0.000 0.455 38 K N -0.226 120.207 120.400 0.056 0.000 2.021 38 K HA -0.020 4.293 4.320 -0.012 0.000 0.205 38 K C 1.727 178.350 176.600 0.037 0.000 1.047 38 K CA 1.031 57.349 56.287 0.052 0.000 0.943 38 K CB -0.192 32.343 32.500 0.059 0.000 0.725 38 K HN 0.293 nan 8.250 nan 0.000 0.439 39 I N 1.622 122.213 120.570 0.035 0.000 2.208 39 I HA -0.237 3.926 4.170 -0.012 0.000 0.245 39 I C 2.188 178.321 176.117 0.027 0.000 1.097 39 I CA 1.357 62.675 61.300 0.031 0.000 1.363 39 I CB -1.038 36.979 38.000 0.028 0.000 1.051 39 I HN 0.159 nan 8.210 nan 0.000 0.413 40 S N 0.471 116.186 115.700 0.025 0.000 2.447 40 S HA -0.047 4.416 4.470 -0.012 0.000 0.233 40 S C 2.093 176.705 174.600 0.021 0.000 1.006 40 S CA 1.093 59.306 58.200 0.022 0.000 0.957 40 S CB -0.056 63.155 63.200 0.018 0.000 0.773 40 S HN 0.555 nan 8.310 nan 0.000 0.507 41 A N 1.159 123.990 122.820 0.019 0.000 1.903 41 A HA 0.086 4.399 4.320 -0.012 0.000 0.213 41 A C 2.003 179.593 177.584 0.009 0.000 1.185 41 A CA 1.040 53.082 52.037 0.009 0.000 0.628 41 A CB -0.285 18.712 19.000 -0.005 0.000 0.830 41 A HN 0.377 nan 8.150 nan 0.000 0.446 42 K N -0.484 119.926 120.400 0.017 0.000 2.103 42 K HA -0.089 4.224 4.320 -0.012 0.000 0.204 42 K C 2.070 178.690 176.600 0.033 0.000 1.052 42 K CA 1.387 57.688 56.287 0.024 0.000 0.945 42 K CB -0.057 32.464 32.500 0.034 0.000 0.722 42 K HN 0.243 nan 8.250 nan 0.000 0.443 43 K N 0.727 121.147 120.400 0.033 0.000 2.097 43 K HA -0.067 4.246 4.320 -0.012 0.000 0.206 43 K C 1.870 178.496 176.600 0.044 0.000 1.049 43 K CA 1.336 57.646 56.287 0.038 0.000 0.933 43 K CB -0.022 32.498 32.500 0.033 0.000 0.717 43 K HN 0.102 nan 8.250 nan 0.000 0.442 44 M N 0.159 119.784 119.600 0.042 0.000 2.476 44 M HA -0.140 4.333 4.480 -0.012 0.000 0.262 44 M C 0.853 177.193 176.300 0.066 0.000 1.079 44 M CA 1.490 56.822 55.300 0.054 0.000 1.104 44 M CB -0.037 32.592 32.600 0.048 0.000 1.409 44 M HN 0.119 nan 8.290 nan 0.000 0.467 45 D N 0.243 120.674 120.400 0.052 0.000 2.103 45 D HA -0.170 4.463 4.640 -0.012 0.000 0.199 45 D C 1.781 178.135 176.300 0.091 0.000 0.978 45 D CA 1.272 55.307 54.000 0.058 0.000 0.829 45 D CB 0.182 40.997 40.800 0.026 0.000 0.981 45 D HN 0.293 nan 8.370 nan 0.000 0.464 46 E N 0.589 120.838 120.200 0.081 0.000 2.130 46 E HA -0.197 4.146 4.350 -0.012 0.000 0.196 46 E C 2.077 178.744 176.600 0.111 0.000 0.998 46 E CA 1.195 57.649 56.400 0.091 0.000 0.806 46 E CB -0.662 29.081 29.700 0.072 0.000 0.738 46 E HN 0.390 nan 8.360 nan 0.000 0.459 47 A N 1.286 124.168 122.820 0.105 0.000 1.968 47 A HA -0.169 4.144 4.320 -0.012 0.000 0.217 47 A C 2.153 179.825 177.584 0.147 0.000 1.169 47 A CA 1.595 53.699 52.037 0.111 0.000 0.638 47 A CB -0.321 18.731 19.000 0.087 0.000 0.812 47 A HN 0.361 nan 8.150 nan 0.000 0.446 48 E N -1.132 119.173 120.200 0.176 0.000 2.102 48 E HA -0.073 4.270 4.350 -0.012 0.000 0.190 48 E C 1.792 178.612 176.600 0.367 0.000 0.971 48 E CA 0.621 57.170 56.400 0.249 0.000 0.821 48 E CB -0.232 29.621 29.700 0.255 0.000 0.777 48 E HN 0.459 nan 8.360 nan 0.000 0.460 49 Q N 0.188 120.181 119.800 0.321 0.000 2.444 49 Q HA 0.025 4.358 4.340 -0.012 0.000 0.206 49 Q C 1.732 177.936 176.000 0.339 0.000 0.948 49 Q CA 0.040 56.081 55.803 0.396 0.000 0.946 49 Q CB 0.452 29.314 28.738 0.207 0.000 1.027 49 Q HN 0.330 nan 8.270 nan 0.000 0.513 50 L N -0.133 121.248 121.223 0.263 0.000 2.095 50 L HA -0.087 4.246 4.340 -0.012 0.000 0.204 50 L C 1.947 178.938 176.870 0.202 0.000 1.080 50 L CA 1.383 56.345 54.840 0.203 0.000 0.759 50 L CB -0.819 41.341 42.059 0.168 0.000 0.914 50 L HN 0.170 nan 8.230 nan 0.000 0.439 51 F N -0.258 119.721 119.950 0.047 0.000 2.087 51 F HA -0.347 4.173 4.527 -0.012 0.000 0.299 51 F C 2.062 177.789 175.800 -0.120 0.000 1.100 51 F CA 2.040 59.944 58.000 -0.159 0.000 1.226 51 F CB -0.819 37.901 39.000 -0.467 0.000 0.983 51 F HN 0.198 nan 8.300 nan 0.000 0.479 52 Y N 0.233 120.392 120.300 -0.236 0.000 2.224 52 Y HA -0.158 4.386 4.550 -0.011 0.000 0.289 52 Y C 2.599 178.397 175.900 -0.169 0.000 1.146 52 Y CA 1.556 59.487 58.100 -0.282 0.000 1.182 52 Y CB -0.654 37.858 38.460 0.087 0.000 0.983 52 Y HN -0.005 nan 8.280 nan 0.000 0.524 53 K N 0.587 121.055 120.400 0.113 0.000 2.057 53 K HA -0.155 4.158 4.320 -0.012 0.000 0.207 53 K C 1.463 178.083 176.600 0.033 0.000 1.049 53 K CA 1.134 57.471 56.287 0.083 0.000 0.931 53 K CB -0.272 32.293 32.500 0.108 0.000 0.714 53 K HN 0.371 nan 8.250 nan 0.000 0.440 54 N N 0.462 119.185 118.700 0.037 0.000 2.171 54 N HA -0.082 4.651 4.740 -0.012 0.000 0.184 54 N C 1.622 177.159 175.510 0.044 0.000 1.021 54 N CA 1.134 54.225 53.050 0.069 0.000 0.854 54 N CB -0.115 38.498 38.487 0.210 0.000 0.994 54 N HN 0.165 nan 8.380 nan 0.000 0.426 55 A N 0.793 123.584 122.820 -0.048 0.000 2.172 55 A HA -0.063 4.250 4.320 -0.012 0.000 0.216 55 A C 0.454 177.996 177.584 -0.070 0.000 1.154 55 A CA 0.591 52.580 52.037 -0.081 0.000 0.701 55 A CB -0.259 18.442 19.000 -0.499 0.000 0.789 55 A HN 0.407 nan 8.150 nan 0.000 0.465 56 E N -0.756 119.399 120.200 -0.075 0.000 2.553 56 E HA -0.130 4.213 4.350 -0.012 0.000 0.264 56 E C -0.667 175.874 176.600 -0.099 0.000 1.068 56 E CA 0.593 56.962 56.400 -0.052 0.000 0.774 56 E CB -2.432 27.253 29.700 -0.025 0.000 1.349 56 E HN 0.528 nan 8.360 nan 0.000 0.404 57 T N 1.087 115.537 114.554 -0.173 0.000 2.853 57 T HA 0.268 4.611 4.350 -0.012 0.000 0.298 57 T C 0.271 174.658 174.700 -0.522 0.000 0.978 57 T CA 0.386 62.267 62.100 -0.365 0.000 1.152 57 T CB 0.760 69.365 68.868 -0.438 0.000 0.914 57 T HN 0.070 nan 8.240 nan 0.000 0.539 58 K N 2.394 122.559 120.400 -0.392 0.000 2.433 58 K HA 0.393 4.706 4.320 -0.012 0.000 0.252 58 K C 0.302 176.832 176.600 -0.117 0.000 1.015 58 K CA -0.802 55.365 56.287 -0.201 0.000 0.860 58 K CB 1.484 33.953 32.500 -0.053 0.000 1.359 58 K HN 0.477 nan 8.250 nan 0.000 0.452 59 N N 0.088 118.847 118.700 0.099 0.000 2.288 59 N HA 0.246 4.979 4.740 -0.012 0.000 0.237 59 N C -0.564 174.977 175.510 0.051 0.000 1.311 59 N CA -0.108 53.020 53.050 0.130 0.000 0.909 59 N CB 0.390 38.977 38.487 0.166 0.000 1.167 59 N HN 0.169 nan 8.380 nan 0.000 0.476 72 E N 3.887 124.265 120.200 0.296 0.000 2.335 72 E HA 0.336 4.679 4.350 -0.012 0.000 0.280 72 E C -1.993 174.545 176.600 -0.103 0.000 0.918 72 E CA -0.840 55.663 56.400 0.170 0.000 0.765 72 E CB 1.573 31.341 29.700 0.114 0.000 1.218 72 E HN 0.387 nan 8.360 nan 0.000 0.425 73 L N 5.656 126.573 121.223 -0.510 0.000 2.272 73 L HA 0.528 4.861 4.340 -0.012 0.000 0.289 73 L C -1.292 175.411 176.870 -0.280 0.000 1.032 73 L CA -0.226 54.212 54.840 -0.670 0.000 0.810 73 L CB 0.980 42.346 42.059 -1.155 0.000 1.205 73 L HN 0.558 nan 8.230 nan 0.000 0.422 74 I N 6.223 126.699 120.570 -0.155 0.000 2.354 74 I HA 0.315 4.478 4.170 -0.012 0.000 0.286 74 I C -0.663 175.435 176.117 -0.032 0.000 1.007 74 I CA -0.810 60.463 61.300 -0.045 0.000 1.167 74 I CB 1.491 39.529 38.000 0.063 0.000 1.320 74 I HN 0.228 nan 8.210 nan 0.000 0.458 75 V N 5.797 125.685 119.914 -0.044 0.000 2.364 75 V HA 0.585 4.698 4.120 -0.012 0.000 0.272 75 V C 0.533 176.661 176.094 0.057 0.000 1.036 75 V CA -0.465 61.821 62.300 -0.023 0.000 0.880 75 V CB 1.106 32.886 31.823 -0.070 0.000 0.991 75 V HN 0.811 nan 8.190 nan 0.000 0.460 76 A N 7.202 130.067 122.820 0.076 0.000 2.288 76 A HA 0.862 5.175 4.320 -0.012 0.000 0.320 76 A C -0.522 177.112 177.584 0.083 0.000 1.217 76 A CA -0.540 51.570 52.037 0.121 0.000 0.840 76 A CB 0.618 19.667 19.000 0.082 0.000 1.179 76 A HN 0.712 nan 8.150 nan 0.000 0.504 77 I N 3.495 124.130 120.570 0.109 0.000 2.411 77 I HA 0.414 4.577 4.170 -0.012 0.000 0.284 77 I C 0.575 176.747 176.117 0.092 0.000 1.012 77 I CA -0.303 61.047 61.300 0.084 0.000 1.119 77 I CB 0.707 38.749 38.000 0.070 0.000 1.261 77 I HN 0.815 nan 8.210 nan 0.000 0.448 78 T N 2.211 116.819 114.554 0.091 0.000 1.559 78 T HA 0.598 4.941 4.350 -0.012 0.000 0.177 78 T C 0.414 175.188 174.700 0.124 0.000 0.688 78 T CA 0.228 62.382 62.100 0.090 0.000 1.094 78 T CB 1.199 70.165 68.868 0.164 0.000 3.358 78 T HN 0.648 nan 8.240 nan 0.000 0.413 79 S N -0.684 115.153 115.700 0.228 0.000 2.790 79 S HA 0.541 5.003 4.470 -0.012 0.000 0.292 79 S C -0.620 174.051 174.600 0.117 0.000 1.197 79 S CA -0.346 57.962 58.200 0.180 0.000 0.851 79 S CB 1.115 64.433 63.200 0.196 0.000 1.217 79 S HN 0.405 nan 8.310 nan 0.000 0.526 80 D N 0.452 120.891 120.400 0.065 0.000 2.301 80 D HA 0.302 4.935 4.640 -0.012 0.000 0.206 80 D C 0.023 176.309 176.300 -0.025 0.000 0.979 80 D CA 0.759 54.759 54.000 0.000 0.000 0.874 80 D CB 0.074 40.878 40.800 0.007 0.000 0.968 80 D HN 0.428 nan 8.370 nan 0.000 0.510 81 K N -0.097 120.323 120.400 0.034 0.000 2.154 81 K HA 0.518 4.831 4.320 -0.012 0.000 0.264 81 K C 0.701 177.324 176.600 0.038 0.000 1.008 81 K CA -0.427 55.879 56.287 0.032 0.000 0.937 81 K CB 1.586 34.124 32.500 0.063 0.000 1.002 81 K HN -0.027 nan 8.250 nan 0.000 0.469 82 G N 0.525 109.335 108.800 0.015 0.000 2.945 82 G HA2 0.309 4.261 3.960 -0.012 0.000 0.156 82 G HA3 0.309 4.261 3.960 -0.012 0.000 0.156 82 G C -0.337 174.607 174.900 0.074 0.000 1.375 82 G CA -0.937 44.188 45.100 0.042 0.000 1.039 82 G HN 0.655 nan 8.290 nan 0.000 0.586 83 L N -1.047 120.205 121.223 0.048 0.000 3.762 83 L HA -0.204 4.129 4.340 -0.012 0.000 0.460 83 L C 0.057 176.942 176.870 0.024 0.000 1.255 83 L CA 0.179 55.036 54.840 0.029 0.000 0.783 83 L CB -1.948 40.119 42.059 0.012 0.000 1.600 83 L HN 0.701 nan 8.230 nan 0.000 0.862 84 C N -2.058 117.264 119.300 0.037 0.000 3.482 84 C HA 0.659 5.112 4.460 -0.012 0.000 0.208 84 C C 1.540 176.519 174.990 -0.019 0.000 1.306 84 C CA -0.555 58.453 59.018 -0.016 0.000 1.254 84 C CB -0.160 27.545 27.740 -0.059 0.000 1.832 84 C HN 1.204 nan 8.230 nan 0.000 0.554 85 G N 3.306 112.117 108.800 0.018 0.000 2.690 85 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.334 85 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.334 85 G C 0.692 175.636 174.900 0.073 0.000 1.250 85 G CA 1.519 46.650 45.100 0.052 0.000 0.994 85 G HN 2.122 nan 8.290 nan 0.000 0.549 86 S N -0.294 115.477 115.700 0.117 0.000 2.809 86 S HA 0.551 5.014 4.470 -0.012 0.000 0.248 86 S C 1.651 176.349 174.600 0.164 0.000 1.071 86 S CA 0.381 58.662 58.200 0.136 0.000 1.059 86 S CB 0.517 63.795 63.200 0.129 0.000 0.923 86 S HN 0.539 nan 8.310 nan 0.000 0.516 87 I N 2.796 123.328 120.570 -0.065 0.000 2.091 87 I HA -0.226 3.936 4.170 -0.012 0.000 0.239 87 I C 2.534 178.509 176.117 -0.237 0.000 1.061 87 I CA 1.874 62.950 61.300 -0.372 0.000 1.317 87 I CB -1.304 36.246 38.000 -0.749 0.000 1.031 87 I HN 0.545 nan 8.210 nan 0.000 0.401 88 H N 0.089 119.157 119.070 -0.004 0.000 2.428 88 H HA -0.038 4.510 4.556 -0.014 0.000 0.296 88 H C 2.450 177.792 175.328 0.023 0.000 1.062 88 H CA 1.635 57.686 56.048 0.005 0.000 1.350 88 H CB -0.228 29.531 29.762 -0.004 0.000 1.403 88 H HN 0.405 nan 8.280 nan 0.000 0.533 89 S N 1.120 116.907 115.700 0.146 0.000 2.387 89 S HA -0.159 4.304 4.470 -0.012 0.000 0.226 89 S C 1.985 176.625 174.600 0.066 0.000 1.026 89 S CA 1.059 59.317 58.200 0.096 0.000 0.972 89 S CB -0.212 63.038 63.200 0.084 0.000 0.814 89 S HN 0.654 nan 8.310 nan 0.000 0.477 90 Q N -0.217 119.634 119.800 0.085 0.000 2.319 90 Q HA 0.334 4.667 4.340 -0.012 0.000 0.202 90 Q C 1.808 177.833 176.000 0.042 0.000 0.896 90 Q CA 0.057 55.892 55.803 0.054 0.000 0.942 90 Q CB -0.142 28.620 28.738 0.041 0.000 1.083 90 Q HN 0.496 nan 8.270 nan 0.000 0.510 91 L N 0.711 121.966 121.223 0.052 0.000 2.202 91 L HA 0.292 4.625 4.340 -0.012 0.000 0.205 91 L C 2.300 179.129 176.870 -0.069 0.000 1.083 91 L CA 1.565 56.405 54.840 0.000 0.000 0.790 91 L CB -0.442 41.634 42.059 0.028 0.000 0.942 91 L HN 0.220 nan 8.230 nan 0.000 0.452 92 A N -0.603 122.203 122.820 -0.023 0.000 1.972 92 A HA -0.240 4.073 4.320 -0.012 0.000 0.219 92 A C 2.396 179.944 177.584 -0.059 0.000 1.169 92 A CA 1.853 53.867 52.037 -0.039 0.000 0.635 92 A CB -0.547 18.460 19.000 0.013 0.000 0.810 92 A HN 0.437 nan 8.150 nan 0.000 0.446 93 K N -0.601 119.775 120.400 -0.039 0.000 2.148 93 K HA -0.037 4.276 4.320 -0.012 0.000 0.204 93 K C 2.214 178.767 176.600 -0.077 0.000 1.050 93 K CA 0.934 57.198 56.287 -0.038 0.000 0.942 93 K CB -0.221 32.268 32.500 -0.019 0.000 0.724 93 K HN 0.449 nan 8.250 nan 0.000 0.446 94 A N 0.544 123.290 122.820 -0.125 0.000 1.854 94 A HA -0.095 4.218 4.320 -0.012 0.000 0.214 94 A C 2.174 179.545 177.584 -0.355 0.000 1.192 94 A CA 1.256 53.181 52.037 -0.187 0.000 0.611 94 A CB -0.665 18.228 19.000 -0.178 0.000 0.832 94 A HN 0.099 nan 8.150 nan 0.000 0.442 95 V N 0.376 119.952 119.914 -0.563 0.000 2.453 95 V HA -0.300 3.812 4.120 -0.012 0.000 0.252 95 V C 2.641 178.552 176.094 -0.305 0.000 1.068 95 V CA 2.295 64.183 62.300 -0.686 0.000 1.070 95 V CB -0.917 30.576 31.823 -0.551 0.000 0.664 95 V HN 0.487 nan 8.190 nan 0.000 0.461 96 R N 0.089 120.482 120.500 -0.178 0.000 2.073 96 R HA -0.132 4.201 4.340 -0.012 0.000 0.229 96 R C 2.529 178.807 176.300 -0.037 0.000 1.120 96 R CA 1.553 57.609 56.100 -0.073 0.000 0.967 96 R CB -0.345 29.977 30.300 0.036 0.000 0.862 96 R HN 0.632 nan 8.270 nan 0.000 0.436 97 R N -0.428 120.050 120.500 -0.036 0.000 2.148 97 R HA -0.147 4.186 4.340 -0.012 0.000 0.227 97 R C 1.859 178.165 176.300 0.011 0.000 1.103 97 R CA 1.887 57.983 56.100 -0.007 0.000 0.983 97 R CB -0.458 29.839 30.300 -0.005 0.000 0.874 97 R HN 0.325 nan 8.270 nan 0.000 0.451 98 H N -0.157 118.859 119.070 -0.090 0.000 2.343 98 H HA 0.018 4.565 4.556 -0.014 0.000 0.303 98 H C 1.687 176.994 175.328 -0.036 0.000 1.068 98 H CA 1.346 57.378 56.048 -0.026 0.000 1.359 98 H CB 0.085 29.863 29.762 0.026 0.000 1.402 98 H HN 0.213 nan 8.280 nan 0.000 0.515 99 L N 0.779 122.027 121.223 0.043 0.000 2.362 99 L HA -0.074 4.259 4.340 -0.012 0.000 0.219 99 L C 1.387 178.210 176.870 -0.078 0.000 1.134 99 L CA 1.124 55.930 54.840 -0.057 0.000 0.807 99 L CB -0.612 41.293 42.059 -0.257 0.000 0.927 99 L HN 0.276 nan 8.230 nan 0.000 0.447 100 N N -0.290 118.383 118.700 -0.045 0.000 2.166 100 N HA -0.163 4.570 4.740 -0.012 0.000 0.186 100 N C 1.335 176.828 175.510 -0.028 0.000 1.019 100 N CA 1.438 54.485 53.050 -0.005 0.000 0.856 100 N CB -0.069 38.423 38.487 0.008 0.000 0.993 100 N HN 0.370 nan 8.380 nan 0.000 0.426 101 D N -0.307 120.046 120.400 -0.078 0.000 2.123 101 D HA -0.055 4.577 4.640 -0.012 0.000 0.200 101 D C 0.390 176.644 176.300 -0.076 0.000 0.976 101 D CA 0.949 54.894 54.000 -0.091 0.000 0.831 101 D CB 0.019 40.727 40.800 -0.153 0.000 0.974 101 D HN 0.236 nan 8.370 nan 0.000 0.469 102 Q N 0.326 120.072 119.800 -0.090 0.000 2.607 102 Q HA 0.185 4.518 4.340 -0.012 0.000 0.247 102 Q C -2.075 173.923 176.000 -0.003 0.000 1.033 102 Q CA -1.503 54.280 55.803 -0.034 0.000 0.769 102 Q CB 1.952 30.674 28.738 -0.026 0.000 1.169 102 Q HN -0.035 nan 8.270 nan 0.000 0.508 103 P HA -0.049 nan 4.420 nan 0.000 0.236 103 P C -0.185 177.139 177.300 0.040 0.000 1.177 103 P CA 0.600 63.717 63.100 0.027 0.000 0.773 103 P CB 0.272 32.000 31.700 0.046 0.000 0.878 104 N N 0.215 118.940 118.700 0.043 0.000 2.714 104 N HA 0.336 5.068 4.740 -0.012 0.000 0.298 104 N C -0.474 175.081 175.510 0.074 0.000 1.298 104 N CA -0.742 52.341 53.050 0.055 0.000 1.007 104 N CB -0.126 38.391 38.487 0.050 0.000 1.318 104 N HN -0.074 nan 8.380 nan 0.000 0.516 105 A N -0.152 122.708 122.820 0.067 0.000 2.356 105 A HA 0.554 4.867 4.320 -0.012 0.000 0.323 105 A C -0.914 176.709 177.584 0.066 0.000 1.119 105 A CA -0.781 51.304 52.037 0.080 0.000 0.790 105 A CB 1.117 20.159 19.000 0.070 0.000 1.273 105 A HN 0.247 nan 8.150 nan 0.000 0.452 106 D N 1.543 121.986 120.400 0.070 0.000 2.295 106 D HA 0.419 5.052 4.640 -0.012 0.000 0.248 106 D C -0.436 175.849 176.300 -0.025 0.000 1.154 106 D CA 0.557 54.583 54.000 0.044 0.000 0.857 106 D CB 1.098 41.962 40.800 0.108 0.000 1.117 106 D HN 0.385 nan 8.370 nan 0.000 0.468 107 I N 1.925 122.493 120.570 -0.004 0.000 2.354 107 I HA 0.222 4.385 4.170 -0.012 0.000 0.292 107 I C -0.072 176.039 176.117 -0.011 0.000 0.989 107 I CA -0.913 60.380 61.300 -0.012 0.000 1.188 107 I CB 1.754 39.752 38.000 -0.003 0.000 1.342 107 I HN -0.105 nan 8.210 nan 0.000 0.457 108 V N 4.914 124.814 119.914 -0.023 0.000 2.459 108 V HA 0.405 4.518 4.120 -0.012 0.000 0.295 108 V C 0.217 176.307 176.094 -0.006 0.000 1.029 108 V CA -0.451 61.839 62.300 -0.018 0.000 0.874 108 V CB 1.987 33.788 31.823 -0.036 0.000 0.985 108 V HN 0.855 nan 8.190 nan 0.000 0.438 109 T N 3.397 117.950 114.554 -0.001 0.000 2.824 109 T HA 0.769 5.112 4.350 -0.012 0.000 0.280 109 T C -0.627 174.074 174.700 0.002 0.000 0.995 109 T CA -0.529 61.575 62.100 0.008 0.000 1.009 109 T CB 1.355 70.230 68.868 0.010 0.000 0.955 109 T HN 0.353 nan 8.240 nan 0.000 0.452 110 I N 2.424 123.000 120.570 0.009 0.000 2.382 110 I HA 0.620 4.783 4.170 -0.012 0.000 0.286 110 I C 0.648 176.779 176.117 0.023 0.000 1.002 110 I CA -0.346 60.956 61.300 0.004 0.000 1.135 110 I CB 1.064 39.059 38.000 -0.009 0.000 1.288 110 I HN 1.225 nan 8.210 nan 0.000 0.448 111 G N 4.537 113.347 108.800 0.017 0.000 3.055 111 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.686 111 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.686 111 G C -0.203 174.700 174.900 0.006 0.000 1.087 111 G CA -0.788 44.328 45.100 0.027 0.000 0.779 111 G HN 0.628 nan 8.290 nan 0.000 0.599 112 D N 0.835 121.224 120.400 -0.018 0.000 2.149 112 D HA -0.037 4.596 4.640 -0.012 0.000 0.201 112 D C 2.372 178.627 176.300 -0.075 0.000 0.972 112 D CA 0.814 54.791 54.000 -0.039 0.000 0.835 112 D CB 0.143 40.918 40.800 -0.042 0.000 0.966 112 D HN 0.415 nan 8.370 nan 0.000 0.476 113 K N 0.425 120.733 120.400 -0.153 0.000 2.442 113 K HA -0.075 4.238 4.320 -0.012 0.000 0.198 113 K C 1.844 178.361 176.600 -0.138 0.000 1.044 113 K CA 0.192 56.299 56.287 -0.300 0.000 0.948 113 K CB 0.126 32.083 32.500 -0.904 0.000 0.762 113 K HN 0.256 nan 8.250 nan 0.000 0.472 114 I N 0.148 120.712 120.570 -0.010 0.000 3.526 114 I HA -0.056 4.107 4.170 -0.012 0.000 0.294 114 I C 2.103 178.230 176.117 0.017 0.000 1.229 114 I CA 0.624 61.950 61.300 0.044 0.000 1.408 114 I CB 0.160 38.212 38.000 0.088 0.000 1.127 114 I HN -0.106 nan 8.210 nan 0.000 0.439 115 K N 0.909 121.311 120.400 0.003 0.000 2.057 115 K HA -0.214 4.099 4.320 -0.012 0.000 0.207 115 K C 2.195 178.794 176.600 -0.001 0.000 1.049 115 K CA 2.136 58.424 56.287 0.002 0.000 0.931 115 K CB -0.185 32.313 32.500 -0.003 0.000 0.714 115 K HN 0.489 nan 8.250 nan 0.000 0.440 116 M N -0.264 119.327 119.600 -0.016 0.000 2.123 116 M HA -0.125 4.347 4.480 -0.012 0.000 0.263 116 M C 1.935 178.231 176.300 -0.006 0.000 1.069 116 M CA 1.337 56.627 55.300 -0.016 0.000 1.133 116 M CB -0.304 32.276 32.600 -0.033 0.000 1.356 116 M HN -0.035 nan 8.290 nan 0.000 0.415 117 Q N 0.774 120.572 119.800 -0.003 0.000 2.152 117 Q HA -0.146 4.187 4.340 -0.012 0.000 0.206 117 Q C 2.054 178.070 176.000 0.027 0.000 0.985 117 Q CA 1.611 57.422 55.803 0.014 0.000 0.863 117 Q CB -0.356 28.400 28.738 0.029 0.000 0.904 117 Q HN 0.517 nan 8.270 nan 0.000 0.422 118 L N -0.693 120.549 121.223 0.031 0.000 2.416 118 L HA -0.024 4.308 4.340 -0.012 0.000 0.216 118 L C 1.872 178.780 176.870 0.063 0.000 1.098 118 L CA 0.548 55.422 54.840 0.057 0.000 0.840 118 L CB -0.424 41.658 42.059 0.039 0.000 0.981 118 L HN 0.147 nan 8.230 nan 0.000 0.462 119 L N -0.475 120.768 121.223 0.033 0.000 2.313 119 L HA -0.030 4.303 4.340 -0.012 0.000 0.214 119 L C 2.491 179.369 176.870 0.013 0.000 1.119 119 L CA 1.319 56.174 54.840 0.025 0.000 0.809 119 L CB -0.619 41.447 42.059 0.012 0.000 0.933 119 L HN 0.224 nan 8.230 nan 0.000 0.449 120 R N -2.156 118.348 120.500 0.007 0.000 2.246 120 R HA -0.045 4.288 4.340 -0.012 0.000 0.199 120 R C 1.816 178.095 176.300 -0.034 0.000 0.984 120 R CA 1.293 57.386 56.100 -0.011 0.000 1.015 120 R CB 0.182 30.477 30.300 -0.010 0.000 0.930 120 R HN 0.322 nan 8.270 nan 0.000 0.475 121 T N -1.344 113.195 114.554 -0.025 0.000 3.087 121 T HA 0.074 4.417 4.350 -0.012 0.000 0.237 121 T C -0.302 174.202 174.700 -0.326 0.000 0.990 121 T CA 0.362 62.388 62.100 -0.123 0.000 1.160 121 T CB 0.178 69.044 68.868 -0.002 0.000 0.923 121 T HN 0.342 nan 8.240 nan 0.000 0.442 122 H N 1.100 120.168 119.070 -0.003 0.000 2.379 122 H HA 0.365 4.913 4.556 -0.014 0.000 0.229 122 H C -2.018 173.312 175.328 0.004 0.000 1.423 122 H CA -1.693 54.356 56.048 0.002 0.000 1.375 122 H CB 1.167 30.931 29.762 0.004 0.000 1.592 122 H HN 0.231 nan 8.280 nan 0.000 0.507 123 P HA -0.170 nan 4.420 nan 0.000 0.216 123 P C 0.584 177.915 177.300 0.052 0.000 1.150 123 P CA 1.204 64.333 63.100 0.048 0.000 0.837 123 P CB 0.576 32.288 31.700 0.020 0.000 0.786 124 N N -0.470 118.264 118.700 0.056 0.000 2.463 124 N HA -0.050 4.683 4.740 -0.012 0.000 0.181 124 N C 1.170 176.714 175.510 0.055 0.000 1.078 124 N CA 0.486 53.565 53.050 0.048 0.000 0.902 124 N CB -0.944 37.568 38.487 0.041 0.000 0.970 124 N HN 0.202 nan 8.380 nan 0.000 0.451 125 N N 0.145 118.887 118.700 0.070 0.000 2.459 125 N HA 0.062 4.795 4.740 -0.012 0.000 0.181 125 N C -0.171 175.365 175.510 0.044 0.000 1.046 125 N CA 0.398 53.484 53.050 0.059 0.000 0.904 125 N CB 0.223 38.744 38.487 0.056 0.000 0.964 125 N HN 0.275 nan 8.380 nan 0.000 0.444 126 I N 0.825 121.420 120.570 0.042 0.000 2.379 126 I HA 0.069 4.232 4.170 -0.012 0.000 0.290 126 I C 1.070 177.205 176.117 0.029 0.000 1.063 126 I CA 0.100 61.418 61.300 0.029 0.000 1.351 126 I CB 1.174 39.190 38.000 0.027 0.000 1.410 126 I HN -0.009 nan 8.210 nan 0.000 0.505 127 K N 4.757 125.174 120.400 0.027 0.000 2.399 127 K HA 0.332 4.645 4.320 -0.012 0.000 0.196 127 K C -0.432 176.182 176.600 0.022 0.000 1.103 127 K CA 0.039 56.344 56.287 0.031 0.000 0.986 127 K CB 0.788 33.316 32.500 0.046 0.000 0.952 127 K HN 0.361 nan 8.250 nan 0.000 0.541 128 L N -0.272 120.960 121.223 0.014 0.000 2.434 128 L HA 0.399 4.732 4.340 -0.012 0.000 0.260 128 L C -1.519 175.352 176.870 0.001 0.000 0.983 128 L CA -0.385 54.459 54.840 0.007 0.000 0.820 128 L CB 2.426 44.487 42.059 0.004 0.000 1.361 128 L HN -0.212 nan 8.230 nan 0.000 0.410 129 S N 3.617 119.316 115.700 -0.001 0.000 2.536 129 S HA 0.795 5.258 4.470 -0.012 0.000 0.287 129 S C -1.242 173.352 174.600 -0.009 0.000 1.101 129 S CA -0.650 57.548 58.200 -0.004 0.000 0.950 129 S CB 0.939 64.138 63.200 -0.002 0.000 1.056 129 S HN 0.418 nan 8.310 nan 0.000 0.481 130 I N 4.166 124.729 120.570 -0.011 0.000 2.377 130 I HA 0.484 4.647 4.170 -0.012 0.000 0.293 130 I C -0.039 176.070 176.117 -0.013 0.000 0.987 130 I CA -0.719 60.571 61.300 -0.017 0.000 1.185 130 I CB 1.428 39.412 38.000 -0.026 0.000 1.341 130 I HN 0.584 nan 8.210 nan 0.000 0.455 131 N N 2.555 121.246 118.700 -0.015 0.000 2.404 131 N HA 0.624 5.357 4.740 -0.012 0.000 0.297 131 N C 0.105 175.606 175.510 -0.014 0.000 1.163 131 N CA 0.088 53.130 53.050 -0.013 0.000 0.864 131 N CB 1.799 40.279 38.487 -0.012 0.000 1.247 131 N HN 0.801 nan 8.380 nan 0.000 0.510 132 G N 1.093 109.887 108.800 -0.010 0.000 2.381 132 G HA2 -0.199 3.753 3.960 -0.012 0.000 0.281 132 G HA3 -0.199 3.753 3.960 -0.012 0.000 0.281 132 G C 0.099 174.992 174.900 -0.012 0.000 0.984 132 G CA -0.256 44.839 45.100 -0.009 0.000 1.339 132 G HN 0.450 nan 8.290 nan 0.000 0.485 133 I N 0.003 120.571 120.570 -0.002 0.000 4.433 133 I HA 0.253 4.416 4.170 -0.012 0.000 0.322 133 I C 1.876 177.992 176.117 -0.002 0.000 1.284 133 I CA 1.307 62.601 61.300 -0.010 0.000 1.269 133 I CB 0.447 38.445 38.000 -0.004 0.000 1.219 133 I HN 0.537 nan 8.210 nan 0.000 0.436 134 G N 0.902 109.734 108.800 0.052 0.000 4.912 134 G HA2 0.198 4.150 3.960 -0.012 0.000 0.307 134 G HA3 0.198 4.150 3.960 -0.012 0.000 0.307 134 G C 0.885 175.885 174.900 0.167 0.000 1.381 134 G CA -0.197 44.989 45.100 0.142 0.000 1.057 134 G HN 0.039 nan 8.290 nan 0.000 0.593 135 K N -0.306 120.143 120.400 0.081 0.000 2.218 135 K HA 0.152 4.465 4.320 -0.012 0.000 0.214 135 K C 0.155 176.812 176.600 0.095 0.000 1.033 135 K CA 0.111 56.445 56.287 0.078 0.000 0.949 135 K CB 0.357 32.874 32.500 0.029 0.000 0.993 135 K HN 0.271 nan 8.250 nan 0.000 0.464 136 D N -0.029 120.375 120.400 0.007 0.000 2.478 136 D HA 0.290 4.922 4.640 -0.012 0.000 0.269 136 D C -0.599 175.538 176.300 -0.272 0.000 1.232 136 D CA -0.117 53.864 54.000 -0.031 0.000 1.059 136 D CB 0.886 41.655 40.800 -0.053 0.000 1.104 136 D HN 0.321 nan 8.370 nan 0.000 0.566 137 A N 0.289 122.908 122.820 -0.335 0.000 2.366 137 A HA 0.438 4.751 4.320 -0.012 0.000 0.250 137 A C -2.160 175.091 177.584 -0.556 0.000 1.099 137 A CA -0.619 50.978 52.037 -0.733 0.000 0.794 137 A CB -0.490 18.369 19.000 -0.235 0.000 1.056 137 A HN 0.420 nan 8.150 nan 0.000 0.499 138 P HA 0.434 nan 4.420 nan 0.000 0.284 138 P C -0.583 176.619 177.300 -0.164 0.000 1.258 138 P CA -0.098 62.826 63.100 -0.292 0.000 0.824 138 P CB 1.287 32.839 31.700 -0.247 0.000 1.038 139 T N -1.966 112.520 114.554 -0.113 0.000 2.907 139 T HA 0.334 4.677 4.350 -0.012 0.000 0.292 139 T C 0.689 175.382 174.700 -0.012 0.000 1.043 139 T CA -0.608 61.470 62.100 -0.037 0.000 1.003 139 T CB 0.812 69.668 68.868 -0.021 0.000 1.084 139 T HN 0.162 nan 8.240 nan 0.000 0.483 140 F N 1.180 121.076 119.950 -0.091 0.000 2.184 140 F HA -0.181 4.339 4.527 -0.012 0.000 0.301 140 F C 2.632 178.382 175.800 -0.083 0.000 1.076 140 F CA 2.257 60.200 58.000 -0.095 0.000 1.295 140 F CB -0.084 38.867 39.000 -0.082 0.000 1.026 140 F HN 0.845 nan 8.300 nan 0.000 0.494 141 Q N 0.189 120.057 119.800 0.112 0.000 2.046 141 Q HA -0.206 4.127 4.340 -0.012 0.000 0.200 141 Q C 2.094 178.058 176.000 -0.060 0.000 0.975 141 Q CA 2.033 57.861 55.803 0.042 0.000 0.836 141 Q CB -0.217 28.546 28.738 0.043 0.000 0.896 141 Q HN 0.548 nan 8.270 nan 0.000 0.428 142 E N -0.054 120.098 120.200 -0.080 0.000 2.047 142 E HA -0.162 4.180 4.350 -0.012 0.000 0.191 142 E C 2.167 178.669 176.600 -0.163 0.000 0.987 142 E CA 1.080 57.417 56.400 -0.105 0.000 0.799 142 E CB -0.300 29.341 29.700 -0.099 0.000 0.752 142 E HN 0.245 nan 8.360 nan 0.000 0.449 143 S N 0.536 116.100 115.700 -0.226 0.000 2.372 143 S HA -0.232 4.231 4.470 -0.012 0.000 0.227 143 S C 2.075 176.427 174.600 -0.413 0.000 1.044 143 S CA 1.542 59.540 58.200 -0.336 0.000 1.050 143 S CB -0.147 62.785 63.200 -0.447 0.000 0.901 143 S HN 0.383 nan 8.310 nan 0.000 0.447 144 A N 0.120 122.650 122.820 -0.484 0.000 1.930 144 A HA 0.212 4.525 4.320 -0.012 0.000 0.215 144 A C 2.001 179.462 177.584 -0.205 0.000 1.176 144 A CA 0.868 52.657 52.037 -0.413 0.000 0.632 144 A CB -0.522 18.251 19.000 -0.378 0.000 0.819 144 A HN 0.488 nan 8.150 nan 0.000 0.445 145 L N -0.200 120.935 121.223 -0.145 0.000 2.217 145 L HA 0.018 4.351 4.340 -0.012 0.000 0.211 145 L C 2.169 178.984 176.870 -0.092 0.000 1.107 145 L CA 1.009 55.796 54.840 -0.090 0.000 0.783 145 L CB -0.322 41.701 42.059 -0.059 0.000 0.919 145 L HN 0.379 nan 8.230 nan 0.000 0.442 146 I N -1.088 119.412 120.570 -0.118 0.000 2.286 146 I HA -0.251 3.912 4.170 -0.012 0.000 0.245 146 I C 2.524 178.572 176.117 -0.115 0.000 1.104 146 I CA 1.099 62.336 61.300 -0.106 0.000 1.397 146 I CB -0.455 37.476 38.000 -0.115 0.000 1.072 146 I HN 0.200 nan 8.210 nan 0.000 0.417 147 A N 0.165 122.887 122.820 -0.163 0.000 2.019 147 A HA -0.284 4.029 4.320 -0.012 0.000 0.219 147 A C 1.938 179.444 177.584 -0.130 0.000 1.164 147 A CA 2.236 54.167 52.037 -0.176 0.000 0.644 147 A CB -0.680 18.165 19.000 -0.258 0.000 0.805 147 A HN 0.487 nan 8.150 nan 0.000 0.449 148 D N -0.703 119.634 120.400 -0.105 0.000 2.123 148 D HA -0.110 4.523 4.640 -0.012 0.000 0.200 148 D C 1.958 178.237 176.300 -0.035 0.000 0.976 148 D CA 1.132 55.095 54.000 -0.062 0.000 0.831 148 D CB 0.079 40.851 40.800 -0.047 0.000 0.974 148 D HN 0.166 nan 8.370 nan 0.000 0.469 149 K N 0.087 120.465 120.400 -0.037 0.000 2.097 149 K HA -0.084 4.229 4.320 -0.012 0.000 0.205 149 K C 2.077 178.674 176.600 -0.005 0.000 1.050 149 K CA 0.275 56.551 56.287 -0.017 0.000 0.938 149 K CB -0.530 31.957 32.500 -0.021 0.000 0.718 149 K HN 0.216 nan 8.250 nan 0.000 0.442 150 L N 1.382 122.592 121.223 -0.021 0.000 1.997 150 L HA -0.193 4.140 4.340 -0.012 0.000 0.216 150 L C 2.359 179.255 176.870 0.043 0.000 1.074 150 L CA 1.544 56.383 54.840 -0.002 0.000 0.763 150 L CB -1.051 40.985 42.059 -0.039 0.000 0.890 150 L HN 0.098 nan 8.230 nan 0.000 0.434 151 L N -1.981 119.259 121.223 0.029 0.000 2.056 151 L HA -0.192 4.141 4.340 -0.012 0.000 0.207 151 L C 2.403 179.314 176.870 0.068 0.000 1.078 151 L CA 1.135 56.017 54.840 0.069 0.000 0.749 151 L CB -0.565 41.517 42.059 0.037 0.000 0.901 151 L HN 0.191 nan 8.230 nan 0.000 0.433 152 S N -0.802 114.922 115.700 0.040 0.000 2.325 152 S HA -0.136 4.327 4.470 -0.012 0.000 0.213 152 S C 1.813 176.439 174.600 0.042 0.000 1.031 152 S CA 1.231 59.453 58.200 0.036 0.000 0.984 152 S CB -0.285 62.927 63.200 0.020 0.000 0.939 152 S HN 0.182 nan 8.310 nan 0.000 0.438 153 V N 1.439 121.376 119.914 0.039 0.000 2.878 153 V HA 0.108 4.221 4.120 -0.012 0.000 0.250 153 V C 1.548 177.680 176.094 0.063 0.000 1.075 153 V CA 1.030 63.354 62.300 0.041 0.000 1.096 153 V CB -0.201 31.639 31.823 0.027 0.000 0.724 153 V HN 0.383 nan 8.190 nan 0.000 0.467 154 M N -0.566 119.085 119.600 0.086 0.000 2.509 154 M HA 0.239 4.712 4.480 -0.012 0.000 0.250 154 M C 0.543 176.973 176.300 0.217 0.000 1.132 154 M CA 0.371 55.760 55.300 0.147 0.000 1.080 154 M CB -0.265 32.413 32.600 0.129 0.000 1.408 154 M HN 0.207 nan 8.290 nan 0.000 0.484 155 K N -0.246 120.245 120.400 0.152 0.000 3.372 155 K HA -0.178 4.134 4.320 -0.012 0.000 0.272 155 K C 0.860 177.606 176.600 0.244 0.000 1.037 155 K CA 0.610 56.980 56.287 0.138 0.000 0.777 155 K CB -2.507 30.025 32.500 0.054 0.000 1.347 155 K HN 0.389 nan 8.250 nan 0.000 0.460 156 A N 0.680 123.664 122.820 0.272 0.000 1.917 156 A HA -0.138 4.175 4.320 -0.012 0.000 0.219 156 A C 2.325 180.164 177.584 0.425 0.000 1.182 156 A CA 2.228 54.481 52.037 0.360 0.000 0.633 156 A CB -0.545 18.613 19.000 0.263 0.000 0.819 156 A HN 0.692 nan 8.150 nan 0.000 0.448 157 G N -1.314 107.701 108.800 0.357 0.000 2.653 157 G HA2 -0.042 3.910 3.960 -0.012 0.000 0.212 157 G HA3 -0.042 3.910 3.960 -0.012 0.000 0.212 157 G C 1.327 176.216 174.900 -0.018 0.000 1.138 157 G CA 1.842 47.067 45.100 0.208 0.000 0.782 157 G HN 0.820 nan 8.290 nan 0.000 0.535 158 T N -3.816 110.765 114.554 0.046 0.000 2.985 158 T HA 0.270 4.613 4.350 -0.012 0.000 0.254 158 T C 0.518 175.161 174.700 -0.095 0.000 1.021 158 T CA -0.605 61.455 62.100 -0.066 0.000 0.957 158 T CB -0.025 68.769 68.868 -0.123 0.000 1.047 158 T HN 0.083 nan 8.240 nan 0.000 0.511 159 Y N 2.623 122.909 120.300 -0.022 0.000 2.411 159 Y HA 0.316 4.860 4.550 -0.011 0.000 0.333 159 Y C -1.282 174.603 175.900 -0.025 0.000 1.186 159 Y CA -2.019 56.074 58.100 -0.011 0.000 1.381 159 Y CB 0.570 39.035 38.460 0.009 0.000 1.273 159 Y HN 0.037 nan 8.280 nan 0.000 0.546 160 P HA -0.144 nan 4.420 nan 0.000 0.218 160 P C -0.366 176.993 177.300 0.099 0.000 1.148 160 P CA 1.503 64.652 63.100 0.082 0.000 0.822 160 P CB 0.356 32.098 31.700 0.070 0.000 0.784 161 K N -0.286 120.190 120.400 0.126 0.000 2.513 161 K HA 0.484 4.797 4.320 -0.012 0.000 0.251 161 K C -1.449 175.165 176.600 0.024 0.000 0.939 161 K CA -0.597 55.735 56.287 0.075 0.000 0.793 161 K CB 1.340 33.887 32.500 0.078 0.000 1.241 161 K HN -0.187 nan 8.250 nan 0.000 0.431 162 I N 2.247 122.789 120.570 -0.048 0.000 2.466 162 I HA 0.304 4.467 4.170 -0.012 0.000 0.289 162 I C -0.801 175.204 176.117 -0.188 0.000 1.026 162 I CA -0.717 60.514 61.300 -0.115 0.000 1.078 162 I CB 2.275 40.240 38.000 -0.057 0.000 1.249 162 I HN 0.436 nan 8.210 nan 0.000 0.429 163 S N 6.500 122.067 115.700 -0.222 0.000 2.561 163 S HA 0.575 5.038 4.470 -0.012 0.000 0.303 163 S C -0.434 173.943 174.600 -0.372 0.000 1.110 163 S CA -0.561 57.424 58.200 -0.358 0.000 1.034 163 S CB 1.525 64.442 63.200 -0.471 0.000 1.010 163 S HN 0.287 nan 8.310 nan 0.000 0.482 164 I N 3.407 123.754 120.570 -0.373 0.000 2.325 164 I HA 0.368 4.531 4.170 -0.012 0.000 0.291 164 I C -0.714 175.224 176.117 -0.300 0.000 1.019 164 I CA -0.256 60.900 61.300 -0.240 0.000 1.302 164 I CB 0.122 38.019 38.000 -0.171 0.000 1.401 164 I HN 0.537 nan 8.210 nan 0.000 0.485 165 F N 7.441 127.398 119.950 0.012 0.000 2.436 165 F HA 0.503 5.025 4.527 -0.008 0.000 0.340 165 F C 0.121 176.001 175.800 0.133 0.000 1.113 165 F CA -0.451 57.567 58.000 0.029 0.000 1.022 165 F CB 1.301 40.264 39.000 -0.062 0.000 1.128 165 F HN 0.461 nan 8.300 nan 0.000 0.466 166 Y N 0.664 121.055 120.300 0.152 0.000 2.725 166 Y HA 0.541 5.087 4.550 -0.007 0.000 0.333 166 Y C -1.881 174.076 175.900 0.094 0.000 1.242 166 Y CA -1.791 56.355 58.100 0.077 0.000 1.059 166 Y CB 0.959 39.430 38.460 0.017 0.000 1.306 166 Y HN 0.371 nan 8.280 nan 0.000 0.454 167 N N 1.952 120.688 118.700 0.061 0.000 2.444 167 N HA 0.200 4.933 4.740 -0.012 0.000 0.262 167 N C -1.819 173.759 175.510 0.114 0.000 0.974 167 N CA -0.434 52.626 53.050 0.016 0.000 0.933 167 N CB 1.542 40.036 38.487 0.012 0.000 1.137 167 N HN 0.690 nan 8.380 nan 0.000 0.498 168 D N 2.027 122.436 120.400 0.015 0.000 2.277 168 D HA 0.215 4.848 4.640 -0.012 0.000 0.249 168 D C -2.284 174.118 176.300 0.171 0.000 1.134 168 D CA -1.829 52.266 54.000 0.158 0.000 0.863 168 D CB 1.115 41.966 40.800 0.085 0.000 1.143 168 D HN 0.245 nan 8.370 nan 0.000 0.458 169 P HA -0.000 nan 4.420 nan 0.000 0.273 169 P C 1.033 178.393 177.300 0.100 0.000 1.319 169 P CA -0.246 62.934 63.100 0.134 0.000 0.885 169 P CB 0.966 32.718 31.700 0.086 0.000 1.015 170 V N 2.865 122.832 119.914 0.089 0.000 2.233 170 V HA -0.207 3.906 4.120 -0.012 0.000 0.247 170 V C 1.696 177.815 176.094 0.043 0.000 1.050 170 V CA 2.736 65.065 62.300 0.048 0.000 1.010 170 V CB -0.724 31.109 31.823 0.016 0.000 0.637 170 V HN 0.699 nan 8.190 nan 0.000 0.444 171 S N -1.742 113.985 115.700 0.044 0.000 3.132 171 S HA 0.294 4.757 4.470 -0.012 0.000 0.322 171 S C 1.190 175.815 174.600 0.040 0.000 1.124 171 S CA 0.232 58.453 58.200 0.035 0.000 0.906 171 S CB 1.178 64.391 63.200 0.022 0.000 1.349 171 S HN 0.399 nan 8.310 nan 0.000 0.686 172 S N 0.338 116.054 115.700 0.028 0.000 2.395 172 S HA 0.083 4.546 4.470 -0.012 0.000 0.225 172 S C 1.598 176.216 174.600 0.031 0.000 1.027 172 S CA 0.787 59.001 58.200 0.023 0.000 0.965 172 S CB -0.998 62.210 63.200 0.013 0.000 0.812 172 S HN 0.558 nan 8.310 nan 0.000 0.482 173 L N 1.846 123.087 121.223 0.030 0.000 2.558 173 L HA 0.334 4.667 4.340 -0.012 0.000 0.225 173 L C 1.096 177.995 176.870 0.047 0.000 1.128 173 L CA 0.267 55.126 54.840 0.031 0.000 0.868 173 L CB 0.028 42.096 42.059 0.015 0.000 1.006 173 L HN 0.553 nan 8.230 nan 0.000 0.454 174 S N -0.611 115.127 115.700 0.063 0.000 2.656 174 S HA 0.729 5.192 4.470 -0.012 0.000 0.273 174 S C -0.986 173.709 174.600 0.159 0.000 1.168 174 S CA -0.808 57.432 58.200 0.067 0.000 0.817 174 S CB 1.876 65.050 63.200 -0.042 0.000 1.146 174 S HN 0.066 nan 8.310 nan 0.000 0.475 175 F N -0.756 119.174 119.950 -0.033 0.000 2.668 175 F HA 0.916 5.439 4.527 -0.006 0.000 0.309 175 F C -1.122 174.649 175.800 -0.048 0.000 1.117 175 F CA -0.790 57.188 58.000 -0.037 0.000 0.951 175 F CB 1.443 40.416 39.000 -0.044 0.000 1.323 175 F HN 0.666 nan 8.300 nan 0.000 0.451 176 E N 3.000 123.219 120.200 0.031 0.000 2.199 176 E HA 0.502 4.845 4.350 -0.012 0.000 0.265 176 E C -2.879 173.713 176.600 -0.014 0.000 0.882 176 E CA -2.906 53.441 56.400 -0.088 0.000 0.759 176 E CB 2.049 31.704 29.700 -0.074 0.000 1.148 176 E HN 0.361 nan 8.360 nan 0.000 0.412 177 P HA 0.102 nan 4.420 nan 0.000 0.266 177 P C -0.890 176.335 177.300 -0.125 0.000 1.215 177 P CA -0.056 63.022 63.100 -0.036 0.000 0.763 177 P CB 0.876 32.576 31.700 -0.001 0.000 0.806 178 S N 1.747 117.262 115.700 -0.308 0.000 2.599 178 S HA 0.487 4.950 4.470 -0.012 0.000 0.287 178 S C -0.706 173.745 174.600 -0.247 0.000 1.105 178 S CA -0.746 57.231 58.200 -0.371 0.000 0.899 178 S CB 2.342 65.130 63.200 -0.686 0.000 1.100 178 S HN 0.500 nan 8.310 nan 0.000 0.482 179 E N 1.401 121.527 120.200 -0.123 0.000 2.256 179 E HA 0.524 4.867 4.350 -0.012 0.000 0.267 179 E C -1.459 175.049 176.600 -0.152 0.000 0.892 179 E CA -0.755 55.467 56.400 -0.297 0.000 0.775 179 E CB 1.134 30.574 29.700 -0.432 0.000 1.207 179 E HN 0.665 nan 8.360 nan 0.000 0.420 180 K N 2.752 123.016 120.400 -0.227 0.000 2.502 180 K HA 0.598 4.911 4.320 -0.012 0.000 0.257 180 K C -3.001 173.411 176.600 -0.314 0.000 0.938 180 K CA -2.033 54.142 56.287 -0.187 0.000 0.819 180 K CB 2.481 34.928 32.500 -0.089 0.000 1.333 180 K HN 0.187 nan 8.250 nan 0.000 0.434 181 P HA 0.373 nan 4.420 nan 0.000 0.290 181 P C -0.692 176.196 177.300 -0.687 0.000 1.275 181 P CA -0.675 62.123 63.100 -0.503 0.000 0.841 181 P CB 0.958 32.322 31.700 -0.560 0.000 1.042 182 I N 2.701 122.927 120.570 -0.574 0.000 2.433 182 I HA 0.346 4.509 4.170 -0.012 0.000 0.292 182 I C -0.113 175.744 176.117 -0.433 0.000 1.001 182 I CA -0.746 60.275 61.300 -0.466 0.000 1.119 182 I CB 0.763 38.680 38.000 -0.139 0.000 1.289 182 I HN 0.207 nan 8.210 nan 0.000 0.438 183 F N 4.580 124.544 119.950 0.025 0.000 2.420 183 F HA 0.329 4.849 4.527 -0.011 0.000 0.342 183 F C 0.827 176.643 175.800 0.026 0.000 1.113 183 F CA -0.974 57.044 58.000 0.030 0.000 1.059 183 F CB 0.439 39.474 39.000 0.059 0.000 1.128 183 F HN 0.479 nan 8.300 nan 0.000 0.475 184 N N 1.357 120.011 118.700 -0.077 0.000 2.294 184 N HA 0.387 5.120 4.740 -0.012 0.000 0.248 184 N C 0.949 176.322 175.510 -0.228 0.000 1.300 184 N CA -0.050 52.610 53.050 -0.649 0.000 0.925 184 N CB 0.172 38.286 38.487 -0.622 0.000 1.188 184 N HN 0.591 nan 8.380 nan 0.000 0.512 185 A N -0.298 122.360 122.820 -0.270 0.000 1.865 185 A HA -0.258 4.054 4.320 -0.012 0.000 0.217 185 A C 2.033 179.587 177.584 -0.051 0.000 1.191 185 A CA 1.943 53.962 52.037 -0.031 0.000 0.623 185 A CB -1.050 17.949 19.000 -0.001 0.000 0.826 185 A HN 0.812 nan 8.150 nan 0.000 0.444 186 K N -1.114 119.233 120.400 -0.088 0.000 2.044 186 K HA -0.185 4.128 4.320 -0.012 0.000 0.210 186 K C 2.061 178.616 176.600 -0.076 0.000 1.049 186 K CA 2.081 58.320 56.287 -0.081 0.000 0.927 186 K CB -0.429 32.027 32.500 -0.073 0.000 0.713 186 K HN 0.469 nan 8.250 nan 0.000 0.443 187 T N 1.449 115.980 114.554 -0.040 0.000 2.746 187 T HA -0.103 4.240 4.350 -0.012 0.000 0.267 187 T C 1.854 176.524 174.700 -0.050 0.000 1.039 187 T CA 1.507 63.591 62.100 -0.026 0.000 1.142 187 T CB -0.165 68.740 68.868 0.060 0.000 0.866 187 T HN 0.194 nan 8.240 nan 0.000 0.444 188 I N 1.021 121.610 120.570 0.033 0.000 2.099 188 I HA -0.189 3.974 4.170 -0.012 0.000 0.239 188 I C 2.695 178.694 176.117 -0.196 0.000 1.066 188 I CA 1.490 62.842 61.300 0.086 0.000 1.324 188 I CB -0.437 37.727 38.000 0.273 0.000 1.037 188 I HN 0.272 nan 8.210 nan 0.000 0.401 189 E N 0.414 120.387 120.200 -0.378 0.000 2.114 189 E HA -0.284 4.059 4.350 -0.012 0.000 0.199 189 E C 1.456 177.724 176.600 -0.553 0.000 1.008 189 E CA 1.294 57.249 56.400 -0.742 0.000 0.810 189 E CB -0.147 29.319 29.700 -0.391 0.000 0.739 189 E HN 0.588 nan 8.360 nan 0.000 0.456 190 Q N 0.816 120.458 119.800 -0.264 0.000 2.286 190 Q HA 0.078 4.411 4.340 -0.012 0.000 0.281 190 Q C -0.590 175.357 176.000 -0.088 0.000 0.897 190 Q CA -0.347 55.369 55.803 -0.145 0.000 1.023 190 Q CB 0.804 29.482 28.738 -0.099 0.000 1.151 190 Q HN 0.036 nan 8.270 nan 0.000 0.445 191 S N -1.113 114.546 115.700 -0.069 0.000 2.525 191 S HA 0.308 4.771 4.470 -0.012 0.000 0.278 191 S C -1.827 172.802 174.600 0.049 0.000 1.234 191 S CA -1.409 56.780 58.200 -0.019 0.000 1.058 191 S CB 1.337 64.524 63.200 -0.021 0.000 0.983 191 S HN -0.053 nan 8.310 nan 0.000 0.495 192 P HA -0.154 nan 4.420 nan 0.000 0.221 192 P C 0.666 178.002 177.300 0.060 0.000 1.160 192 P CA 1.490 64.607 63.100 0.027 0.000 0.933 192 P CB -0.180 31.523 31.700 0.004 0.000 0.793 193 S N -2.220 113.518 115.700 0.065 0.000 2.537 193 S HA 0.188 4.651 4.470 -0.012 0.000 0.246 193 S C 0.883 175.569 174.600 0.143 0.000 1.036 193 S CA -0.602 57.637 58.200 0.065 0.000 1.041 193 S CB -1.026 62.180 63.200 0.010 0.000 0.799 193 S HN 0.037 nan 8.310 nan 0.000 0.456 194 F N 2.967 122.955 119.950 0.064 0.000 2.171 194 F HA -0.003 4.517 4.527 -0.012 0.000 0.300 194 F C 2.203 178.132 175.800 0.214 0.000 1.090 194 F CA 1.433 59.524 58.000 0.152 0.000 1.293 194 F CB -0.597 38.460 39.000 0.096 0.000 1.013 194 F HN 0.390 nan 8.300 nan 0.000 0.486 195 G N 0.132 109.060 108.800 0.213 0.000 2.462 195 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.220 195 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.220 195 G C 1.745 176.634 174.900 -0.017 0.000 1.121 195 G CA 0.608 45.770 45.100 0.103 0.000 0.758 195 G HN 0.308 nan 8.290 nan 0.000 0.559 196 K N -0.572 119.778 120.400 -0.084 0.000 2.160 196 K HA -0.084 4.229 4.320 -0.012 0.000 0.206 196 K C -0.018 176.335 176.600 -0.412 0.000 1.047 196 K CA 0.522 56.640 56.287 -0.283 0.000 0.930 196 K CB -0.163 32.073 32.500 -0.440 0.000 0.720 196 K HN 0.389 nan 8.250 nan 0.000 0.450 197 F N 0.866 120.720 119.950 -0.160 0.000 2.404 197 F HA 0.140 4.660 4.527 -0.012 0.000 0.339 197 F C 0.518 176.213 175.800 -0.174 0.000 1.105 197 F CA -1.085 56.817 58.000 -0.164 0.000 1.087 197 F CB 1.100 39.988 39.000 -0.187 0.000 1.143 197 F HN -0.193 nan 8.300 nan 0.000 0.491 198 E N 3.534 123.766 120.200 0.053 0.000 1.856 198 E HA 0.411 4.754 4.350 -0.012 0.000 0.263 198 E C -0.389 176.220 176.600 0.016 0.000 1.137 198 E CA -0.100 56.313 56.400 0.021 0.000 1.007 198 E CB -0.220 29.485 29.700 0.008 0.000 1.117 198 E HN 0.582 nan 8.360 nan 0.000 0.438 199 I N 1.105 121.675 120.570 -0.000 0.000 2.396 199 I HA 0.536 4.699 4.170 -0.012 0.000 0.292 199 I C 0.551 176.692 176.117 0.040 0.000 0.999 199 I CA -0.210 61.088 61.300 -0.004 0.000 1.310 199 I CB 0.684 38.675 38.000 -0.014 0.000 1.404 199 I HN 0.632 nan 8.210 nan 0.000 0.496 200 D N 2.481 122.894 120.400 0.022 0.000 2.344 200 D HA 0.380 5.013 4.640 -0.012 0.000 0.253 200 D C 1.051 177.379 176.300 0.047 0.000 1.255 200 D CA 0.424 54.441 54.000 0.028 0.000 0.894 200 D CB 0.735 41.540 40.800 0.009 0.000 1.067 200 D HN 1.020 nan 8.370 nan 0.000 0.492 201 T N 0.565 115.157 114.554 0.063 0.000 3.361 201 T HA -0.028 4.315 4.350 -0.012 0.000 0.251 201 T C 1.261 175.988 174.700 0.045 0.000 1.131 201 T CA 1.043 63.187 62.100 0.073 0.000 1.001 201 T CB -0.380 68.539 68.868 0.084 0.000 1.003 201 T HN 0.631 nan 8.240 nan 0.000 0.558 202 D N 1.259 121.679 120.400 0.033 0.000 2.106 202 D HA 0.139 4.772 4.640 -0.012 0.000 0.203 202 D C 1.285 177.598 176.300 0.020 0.000 0.977 202 D CA 0.559 54.572 54.000 0.022 0.000 0.844 202 D CB -0.948 39.861 40.800 0.015 0.000 1.002 202 D HN 0.462 nan 8.370 nan 0.000 0.461 203 A N 0.168 122.999 122.820 0.018 0.000 2.292 203 A HA 0.341 4.654 4.320 -0.012 0.000 0.265 203 A C -0.074 177.526 177.584 0.026 0.000 1.133 203 A CA -0.384 51.663 52.037 0.016 0.000 0.807 203 A CB -0.129 18.874 19.000 0.005 0.000 1.102 203 A HN 0.239 nan 8.150 nan 0.000 0.502 204 N N -0.194 118.523 118.700 0.029 0.000 3.131 204 N HA 0.310 5.043 4.740 -0.012 0.000 0.312 204 N C 0.739 176.278 175.510 0.048 0.000 1.433 204 N CA -0.168 52.907 53.050 0.042 0.000 1.141 204 N CB 0.693 39.208 38.487 0.047 0.000 1.431 204 N HN 0.289 nan 8.380 nan 0.000 0.523 205 V N 0.701 120.639 119.914 0.041 0.000 2.278 205 V HA -0.235 3.878 4.120 -0.012 0.000 0.251 205 V C -0.492 175.639 176.094 0.061 0.000 1.062 205 V CA 1.892 64.206 62.300 0.024 0.000 1.038 205 V CB -1.210 30.621 31.823 0.012 0.000 0.646 205 V HN 0.381 nan 8.190 nan 0.000 0.447 206 P HA -0.167 nan 4.420 nan 0.000 0.215 206 P C 1.844 179.255 177.300 0.185 0.000 1.157 206 P CA 1.535 64.719 63.100 0.139 0.000 0.863 206 P CB -0.198 31.540 31.700 0.063 0.000 0.787 207 R N 0.239 120.829 120.500 0.151 0.000 2.096 207 R HA -0.189 4.143 4.340 -0.012 0.000 0.240 207 R C 1.476 177.914 176.300 0.230 0.000 1.139 207 R CA 2.221 58.446 56.100 0.208 0.000 0.952 207 R CB -0.961 29.422 30.300 0.138 0.000 0.854 207 R HN 0.092 nan 8.270 nan 0.000 0.436 208 D N 0.679 121.163 120.400 0.141 0.000 2.117 208 D HA -0.140 4.493 4.640 -0.012 0.000 0.198 208 D C 1.879 178.266 176.300 0.145 0.000 0.982 208 D CA 0.640 54.704 54.000 0.107 0.000 0.828 208 D CB -0.272 40.549 40.800 0.035 0.000 0.967 208 D HN 0.145 nan 8.370 nan 0.000 0.464 209 L N 0.387 121.697 121.223 0.145 0.000 2.127 209 L HA -0.125 4.208 4.340 -0.012 0.000 0.211 209 L C 1.964 179.056 176.870 0.370 0.000 1.089 209 L CA 1.235 56.195 54.840 0.199 0.000 0.757 209 L CB -0.873 41.252 42.059 0.109 0.000 0.899 209 L HN -0.005 nan 8.230 nan 0.000 0.434 210 F N 0.460 120.540 119.950 0.217 0.000 2.098 210 F HA -0.115 4.405 4.527 -0.013 0.000 0.294 210 F C 2.280 178.171 175.800 0.151 0.000 1.107 210 F CA 1.626 59.747 58.000 0.203 0.000 1.234 210 F CB -0.409 38.689 39.000 0.162 0.000 1.002 210 F HN 0.190 nan 8.300 nan 0.000 0.472 211 E N -1.018 119.004 120.200 -0.296 0.000 2.150 211 E HA -0.254 4.089 4.350 -0.012 0.000 0.193 211 E C 2.008 178.508 176.600 -0.166 0.000 0.985 211 E CA 1.422 57.570 56.400 -0.421 0.000 0.814 211 E CB -0.604 29.005 29.700 -0.152 0.000 0.752 211 E HN 0.604 nan 8.360 nan 0.000 0.466 212 Y N 1.817 122.063 120.300 -0.091 0.000 2.163 212 Y HA -0.191 4.352 4.550 -0.011 0.000 0.288 212 Y C 2.362 178.256 175.900 -0.009 0.000 1.136 212 Y CA 1.882 59.985 58.100 0.005 0.000 1.147 212 Y CB -0.275 38.220 38.460 0.059 0.000 0.987 212 Y HN -0.106 nan 8.280 nan 0.000 0.509 213 T N 1.091 115.687 114.554 0.071 0.000 2.951 213 T HA -0.122 4.221 4.350 -0.012 0.000 0.268 213 T C 1.753 176.354 174.700 -0.164 0.000 1.073 213 T CA 1.022 63.121 62.100 -0.002 0.000 1.134 213 T CB -0.458 68.535 68.868 0.208 0.000 0.884 213 T HN 0.218 nan 8.240 nan 0.000 0.479 214 L N 1.922 122.983 121.223 -0.270 0.000 1.955 214 L HA 0.013 4.346 4.340 -0.012 0.000 0.213 214 L C 2.709 179.385 176.870 -0.323 0.000 1.072 214 L CA 2.093 56.738 54.840 -0.325 0.000 0.755 214 L CB -1.268 40.493 42.059 -0.497 0.000 0.888 214 L HN 0.230 nan 8.230 nan 0.000 0.432 215 A N -0.724 121.867 122.820 -0.380 0.000 1.873 215 A HA -0.315 3.998 4.320 -0.012 0.000 0.218 215 A C 2.306 179.573 177.584 -0.528 0.000 1.193 215 A CA 2.326 54.055 52.037 -0.514 0.000 0.629 215 A CB -1.156 17.447 19.000 -0.661 0.000 0.826 215 A HN 0.696 nan 8.150 nan 0.000 0.447 216 N N -1.216 117.209 118.700 -0.459 0.000 2.142 216 N HA -0.147 4.585 4.740 -0.012 0.000 0.186 216 N C 1.937 177.309 175.510 -0.230 0.000 1.023 216 N CA 1.273 54.127 53.050 -0.326 0.000 0.852 216 N CB -0.099 38.156 38.487 -0.388 0.000 0.998 216 N HN 0.591 nan 8.380 nan 0.000 0.424 217 Q N -0.194 119.470 119.800 -0.226 0.000 2.389 217 Q HA 0.057 4.390 4.340 -0.012 0.000 0.204 217 Q C 2.001 177.847 176.000 -0.257 0.000 0.944 217 Q CA 0.226 55.901 55.803 -0.214 0.000 0.908 217 Q CB 0.266 28.885 28.738 -0.199 0.000 1.002 217 Q HN 0.478 nan 8.270 nan 0.000 0.493 218 M N 0.353 119.799 119.600 -0.257 0.000 2.086 218 M HA -0.198 4.275 4.480 -0.012 0.000 0.261 218 M C 2.277 178.437 176.300 -0.234 0.000 1.067 218 M CA 1.268 56.422 55.300 -0.244 0.000 1.116 218 M CB -0.480 31.974 32.600 -0.243 0.000 1.348 218 M HN 0.288 nan 8.290 nan 0.000 0.407 219 L N 0.205 121.285 121.223 -0.238 0.000 1.971 219 L HA -0.266 4.066 4.340 -0.012 0.000 0.215 219 L C 2.329 179.100 176.870 -0.164 0.000 1.072 219 L CA 1.950 56.680 54.840 -0.183 0.000 0.758 219 L CB -0.700 41.272 42.059 -0.144 0.000 0.889 219 L HN 0.297 nan 8.230 nan 0.000 0.433 220 T N 0.072 114.521 114.554 -0.175 0.000 2.680 220 T HA -0.330 4.013 4.350 -0.012 0.000 0.268 220 T C 1.753 176.266 174.700 -0.312 0.000 1.033 220 T CA 1.705 63.689 62.100 -0.194 0.000 1.152 220 T CB -0.582 68.169 68.868 -0.196 0.000 0.859 220 T HN 0.629 nan 8.240 nan 0.000 0.452 221 A N 0.956 123.521 122.820 -0.426 0.000 1.855 221 A HA 0.100 4.413 4.320 -0.012 0.000 0.213 221 A C 2.383 179.831 177.584 -0.227 0.000 1.195 221 A CA 1.273 52.932 52.037 -0.630 0.000 0.610 221 A CB -0.609 18.052 19.000 -0.565 0.000 0.837 221 A HN 0.438 nan 8.150 nan 0.000 0.444 222 M N -0.321 119.195 119.600 -0.141 0.000 2.108 222 M HA -0.182 4.291 4.480 -0.012 0.000 0.261 222 M C 2.505 178.812 176.300 0.011 0.000 1.066 222 M CA 1.507 56.778 55.300 -0.049 0.000 1.107 222 M CB -0.467 32.078 32.600 -0.091 0.000 1.356 222 M HN 0.500 nan 8.290 nan 0.000 0.406 223 A N -0.254 122.553 122.820 -0.021 0.000 1.933 223 A HA -0.204 4.109 4.320 -0.012 0.000 0.218 223 A C 1.965 179.614 177.584 0.108 0.000 1.175 223 A CA 1.601 53.666 52.037 0.048 0.000 0.628 223 A CB -0.540 18.463 19.000 0.006 0.000 0.814 223 A HN 0.532 nan 8.150 nan 0.000 0.444 224 Q N -0.991 118.849 119.800 0.067 0.000 2.033 224 Q HA 0.033 4.365 4.340 -0.012 0.000 0.196 224 Q C 2.295 178.381 176.000 0.144 0.000 0.970 224 Q CA 1.066 56.942 55.803 0.122 0.000 0.828 224 Q CB -0.482 28.362 28.738 0.177 0.000 0.895 224 Q HN 0.631 nan 8.270 nan 0.000 0.440 225 G N 0.148 109.059 108.800 0.185 0.000 2.513 225 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.219 225 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.219 225 G C 1.217 176.135 174.900 0.029 0.000 1.160 225 G CA 1.210 46.375 45.100 0.109 0.000 0.767 225 G HN 0.410 nan 8.290 nan 0.000 0.571 226 Y N 1.967 122.244 120.300 -0.038 0.000 2.181 226 Y HA 0.033 4.577 4.550 -0.011 0.000 0.288 226 Y C 2.855 178.721 175.900 -0.057 0.000 1.146 226 Y CA 1.471 59.540 58.100 -0.052 0.000 1.164 226 Y CB -0.362 38.077 38.460 -0.035 0.000 0.982 226 Y HN 0.246 nan 8.280 nan 0.000 0.515 227 A N 0.230 123.013 122.820 -0.061 0.000 1.968 227 A HA 0.049 4.361 4.320 -0.012 0.000 0.217 227 A C 2.379 179.877 177.584 -0.143 0.000 1.169 227 A CA 1.274 53.230 52.037 -0.135 0.000 0.638 227 A CB -1.308 17.693 19.000 0.002 0.000 0.812 227 A HN 0.581 nan 8.150 nan 0.000 0.446 228 A N 0.171 122.921 122.820 -0.117 0.000 1.902 228 A HA -0.202 4.111 4.320 -0.012 0.000 0.217 228 A C 2.029 179.403 177.584 -0.349 0.000 1.181 228 A CA 1.862 53.788 52.037 -0.186 0.000 0.623 228 A CB -0.520 18.351 19.000 -0.215 0.000 0.818 228 A HN 0.700 nan 8.150 nan 0.000 0.443 229 E N -0.257 119.724 120.200 -0.366 0.000 2.028 229 E HA -0.163 4.180 4.350 -0.012 0.000 0.191 229 E C 1.784 178.205 176.600 -0.298 0.000 0.988 229 E CA 1.307 57.486 56.400 -0.368 0.000 0.799 229 E CB -0.196 29.321 29.700 -0.305 0.000 0.755 229 E HN 0.449 nan 8.360 nan 0.000 0.447 230 I N 1.222 121.577 120.570 -0.359 0.000 2.423 230 I HA -0.185 3.978 4.170 -0.012 0.000 0.254 230 I C 2.131 178.140 176.117 -0.179 0.000 1.151 230 I CA 1.098 62.216 61.300 -0.303 0.000 1.421 230 I CB -0.854 36.903 38.000 -0.405 0.000 1.079 230 I HN 0.109 nan 8.210 nan 0.000 0.431 231 S N 0.081 115.688 115.700 -0.155 0.000 2.548 231 S HA 0.228 4.690 4.470 -0.012 0.000 0.215 231 S C 1.948 176.515 174.600 -0.054 0.000 0.976 231 S CA 0.626 58.778 58.200 -0.080 0.000 0.908 231 S CB 0.338 63.513 63.200 -0.042 0.000 0.781 231 S HN 0.501 nan 8.310 nan 0.000 0.519 232 A N 1.179 123.936 122.820 -0.105 0.000 2.044 232 A HA 0.207 4.520 4.320 -0.012 0.000 0.213 232 A C 1.906 179.455 177.584 -0.058 0.000 1.169 232 A CA 0.395 52.392 52.037 -0.065 0.000 0.724 232 A CB -0.194 18.717 19.000 -0.149 0.000 0.840 232 A HN 0.372 nan 8.150 nan 0.000 0.463 233 R N 0.561 121.009 120.500 -0.087 0.000 2.062 233 R HA -0.087 4.246 4.340 -0.012 0.000 0.229 233 R C 2.248 178.523 176.300 -0.043 0.000 1.128 233 R CA 1.494 57.557 56.100 -0.061 0.000 0.960 233 R CB -0.242 30.013 30.300 -0.075 0.000 0.855 233 R HN 0.540 nan 8.270 nan 0.000 0.432 234 R N -0.589 119.882 120.500 -0.049 0.000 2.339 234 R HA -0.011 4.322 4.340 -0.012 0.000 0.199 234 R C 1.072 177.360 176.300 -0.020 0.000 1.018 234 R CA 1.653 57.733 56.100 -0.033 0.000 1.036 234 R CB -0.282 29.996 30.300 -0.036 0.000 0.899 234 R HN 0.278 nan 8.270 nan 0.000 0.473 235 N N -0.018 118.673 118.700 -0.016 0.000 2.428 235 N HA 0.081 4.814 4.740 -0.012 0.000 0.181 235 N C 1.683 177.192 175.510 -0.000 0.000 1.028 235 N CA 0.752 53.801 53.050 -0.002 0.000 0.877 235 N CB 0.085 38.579 38.487 0.011 0.000 1.064 235 N HN 0.273 nan 8.380 nan 0.000 0.434 236 A N 0.605 123.424 122.820 -0.001 0.000 1.972 236 A HA -0.106 4.207 4.320 -0.012 0.000 0.219 236 A C 1.928 179.509 177.584 -0.004 0.000 1.169 236 A CA 1.164 53.201 52.037 0.001 0.000 0.635 236 A CB -0.351 18.652 19.000 0.004 0.000 0.810 236 A HN 0.272 nan 8.150 nan 0.000 0.446 237 M N -0.690 118.904 119.600 -0.009 0.000 2.236 237 M HA -0.027 4.446 4.480 -0.012 0.000 0.266 237 M C 1.673 177.966 176.300 -0.011 0.000 1.070 237 M CA 1.553 56.846 55.300 -0.011 0.000 1.137 237 M CB -1.447 31.145 32.600 -0.013 0.000 1.378 237 M HN 0.601 nan 8.290 nan 0.000 0.426 238 D N 0.432 120.826 120.400 -0.010 0.000 2.104 238 D HA -0.180 4.453 4.640 -0.012 0.000 0.194 238 D C 1.620 177.915 176.300 -0.008 0.000 0.994 238 D CA 1.610 55.604 54.000 -0.009 0.000 0.830 238 D CB -0.046 40.750 40.800 -0.007 0.000 0.959 238 D HN 0.419 nan 8.370 nan 0.000 0.452 239 N N -1.189 117.507 118.700 -0.006 0.000 2.381 239 N HA -0.031 4.702 4.740 -0.012 0.000 0.182 239 N C 1.507 177.011 175.510 -0.010 0.000 1.025 239 N CA 0.692 53.738 53.050 -0.007 0.000 0.888 239 N CB 0.024 38.510 38.487 -0.003 0.000 0.965 239 N HN 0.250 nan 8.380 nan 0.000 0.438 240 A N -0.019 122.794 122.820 -0.011 0.000 1.872 240 A HA -0.043 4.269 4.320 -0.012 0.000 0.214 240 A C 2.258 179.830 177.584 -0.020 0.000 1.187 240 A CA 1.271 53.299 52.037 -0.016 0.000 0.614 240 A CB -0.577 18.415 19.000 -0.014 0.000 0.826 240 A HN 0.189 nan 8.150 nan 0.000 0.442 241 S N -0.384 115.306 115.700 -0.017 0.000 2.382 241 S HA -0.163 4.300 4.470 -0.012 0.000 0.228 241 S C 1.969 176.558 174.600 -0.018 0.000 1.027 241 S CA 1.703 59.892 58.200 -0.018 0.000 0.991 241 S CB -0.229 62.963 63.200 -0.015 0.000 0.823 241 S HN 0.619 nan 8.310 nan 0.000 0.469 242 K N 0.919 121.310 120.400 -0.015 0.000 2.211 242 K HA 0.007 4.320 4.320 -0.012 0.000 0.203 242 K C 1.558 178.147 176.600 -0.018 0.000 1.050 242 K CA 0.943 57.221 56.287 -0.014 0.000 0.945 242 K CB 0.033 32.527 32.500 -0.010 0.000 0.732 242 K HN 0.128 nan 8.250 nan 0.000 0.451 243 N N -0.241 118.446 118.700 -0.022 0.000 2.402 243 N HA 0.043 4.776 4.740 -0.012 0.000 0.174 243 N C 1.314 176.798 175.510 -0.043 0.000 1.027 243 N CA 0.832 53.864 53.050 -0.029 0.000 0.891 243 N CB 0.186 38.658 38.487 -0.026 0.000 1.016 243 N HN 0.173 nan 8.380 nan 0.000 0.439 244 A N 0.401 123.195 122.820 -0.043 0.000 1.930 244 A HA 0.030 4.343 4.320 -0.012 0.000 0.217 244 A C 2.207 179.756 177.584 -0.058 0.000 1.175 244 A CA 1.781 53.783 52.037 -0.058 0.000 0.627 244 A CB -1.030 17.942 19.000 -0.048 0.000 0.815 244 A HN 0.313 nan 8.150 nan 0.000 0.443 245 G N -0.567 108.210 108.800 -0.039 0.000 2.471 245 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.219 245 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.219 245 G C 1.055 175.938 174.900 -0.028 0.000 1.125 245 G CA 1.097 46.179 45.100 -0.030 0.000 0.775 245 G HN 0.440 nan 8.290 nan 0.000 0.548 246 D N 0.160 120.540 120.400 -0.033 0.000 2.149 246 D HA 0.003 4.636 4.640 -0.012 0.000 0.201 246 D C 2.472 178.746 176.300 -0.044 0.000 0.972 246 D CA 0.555 54.538 54.000 -0.028 0.000 0.835 246 D CB -0.142 40.643 40.800 -0.025 0.000 0.966 246 D HN 0.266 nan 8.370 nan 0.000 0.476 247 M N -0.159 119.387 119.600 -0.089 0.000 2.254 247 M HA -0.012 4.461 4.480 -0.012 0.000 0.265 247 M C 1.964 178.173 176.300 -0.152 0.000 1.066 247 M CA 0.689 55.883 55.300 -0.177 0.000 1.123 247 M CB 0.117 32.548 32.600 -0.282 0.000 1.388 247 M HN -0.036 nan 8.290 nan 0.000 0.425 248 I N 0.425 120.947 120.570 -0.081 0.000 2.493 248 I HA -0.284 3.879 4.170 -0.012 0.000 0.254 248 I C 1.675 177.814 176.117 0.037 0.000 1.160 248 I CA 0.688 61.979 61.300 -0.015 0.000 1.445 248 I CB -0.429 37.559 38.000 -0.020 0.000 1.086 248 I HN 0.326 nan 8.210 nan 0.000 0.433 249 N N 0.867 119.583 118.700 0.026 0.000 2.171 249 N HA -0.090 4.643 4.740 -0.012 0.000 0.184 249 N C 1.887 177.448 175.510 0.086 0.000 1.021 249 N CA 1.061 54.139 53.050 0.047 0.000 0.854 249 N CB -0.266 38.238 38.487 0.028 0.000 0.994 249 N HN 0.280 nan 8.380 nan 0.000 0.426 250 R N -0.396 120.165 120.500 0.102 0.000 2.081 250 R HA -0.071 4.262 4.340 -0.012 0.000 0.235 250 R C 1.323 177.821 176.300 0.330 0.000 1.131 250 R CA 1.149 57.362 56.100 0.188 0.000 0.960 250 R CB -0.185 30.231 30.300 0.194 0.000 0.856 250 R HN 0.274 nan 8.270 nan 0.000 0.436 251 Y N -0.395 119.922 120.300 0.029 0.000 2.523 251 Y HA 0.120 4.664 4.550 -0.011 0.000 0.279 251 Y C 2.325 178.264 175.900 0.065 0.000 1.139 251 Y CA 0.021 58.146 58.100 0.042 0.000 1.296 251 Y CB 0.054 38.525 38.460 0.020 0.000 1.045 251 Y HN -0.033 nan 8.280 nan 0.000 0.538 252 S N -0.095 115.721 115.700 0.194 0.000 2.371 252 S HA -0.081 4.382 4.470 -0.012 0.000 0.224 252 S C 2.072 176.771 174.600 0.165 0.000 1.029 252 S CA 1.008 59.296 58.200 0.147 0.000 0.978 252 S CB -0.221 63.034 63.200 0.092 0.000 0.833 252 S HN 0.333 nan 8.310 nan 0.000 0.466 253 I N 0.997 121.643 120.570 0.127 0.000 2.233 253 I HA -0.132 4.031 4.170 -0.012 0.000 0.243 253 I C 2.246 178.406 176.117 0.072 0.000 1.093 253 I CA 0.874 62.228 61.300 0.089 0.000 1.380 253 I CB -0.269 37.772 38.000 0.068 0.000 1.067 253 I HN 0.221 nan 8.210 nan 0.000 0.413 254 L N -0.254 121.010 121.223 0.068 0.000 2.079 254 L HA -0.288 4.044 4.340 -0.012 0.000 0.210 254 L C 2.626 179.503 176.870 0.012 0.000 1.081 254 L CA 1.592 56.436 54.840 0.006 0.000 0.752 254 L CB -0.382 41.635 42.059 -0.069 0.000 0.896 254 L HN 0.249 nan 8.230 nan 0.000 0.433 255 Y N 0.479 120.747 120.300 -0.052 0.000 2.109 255 Y HA -0.267 4.276 4.550 -0.012 0.000 0.285 255 Y C 2.389 178.275 175.900 -0.024 0.000 1.131 255 Y CA 1.960 60.035 58.100 -0.042 0.000 1.121 255 Y CB -0.354 38.096 38.460 -0.017 0.000 0.987 255 Y HN 0.216 nan 8.280 nan 0.000 0.495 256 N N 0.508 119.230 118.700 0.036 0.000 2.334 256 N HA -0.190 4.543 4.740 -0.012 0.000 0.187 256 N C 1.878 177.324 175.510 -0.108 0.000 1.016 256 N CA 1.184 54.201 53.050 -0.055 0.000 0.879 256 N CB -0.340 38.177 38.487 0.050 0.000 0.965 256 N HN 0.443 nan 8.380 nan 0.000 0.438 257 R N -0.081 120.368 120.500 -0.085 0.000 2.052 257 R HA 0.025 4.358 4.340 -0.012 0.000 0.224 257 R C 1.714 177.939 176.300 -0.125 0.000 1.165 257 R CA 1.535 57.586 56.100 -0.081 0.000 0.939 257 R CB -0.420 29.852 30.300 -0.048 0.000 0.834 257 R HN 0.112 nan 8.270 nan 0.000 0.435 258 T N 1.075 115.543 114.554 -0.143 0.000 2.778 258 T HA -0.214 4.129 4.350 -0.012 0.000 0.269 258 T C 1.728 176.302 174.700 -0.210 0.000 1.050 258 T CA 1.627 63.636 62.100 -0.153 0.000 1.137 258 T CB -0.274 68.516 68.868 -0.130 0.000 0.860 258 T HN 0.300 nan 8.240 nan 0.000 0.468 259 R N 0.746 121.035 120.500 -0.352 0.000 2.073 259 R HA -0.083 4.250 4.340 -0.012 0.000 0.234 259 R C 2.560 178.744 176.300 -0.193 0.000 1.134 259 R CA 1.356 57.243 56.100 -0.355 0.000 0.952 259 R CB -0.123 29.835 30.300 -0.569 0.000 0.850 259 R HN 0.470 nan 8.270 nan 0.000 0.433 260 Q N -0.389 119.317 119.800 -0.157 0.000 2.079 260 Q HA -0.109 4.224 4.340 -0.012 0.000 0.200 260 Q C 2.179 178.133 176.000 -0.077 0.000 0.974 260 Q CA 1.451 57.196 55.803 -0.096 0.000 0.840 260 Q CB -0.097 28.596 28.738 -0.074 0.000 0.898 260 Q HN 0.440 nan 8.270 nan 0.000 0.430 261 A N 0.562 123.333 122.820 -0.081 0.000 1.908 261 A HA -0.165 4.148 4.320 -0.012 0.000 0.218 261 A C 2.366 179.915 177.584 -0.058 0.000 1.181 261 A CA 1.486 53.486 52.037 -0.062 0.000 0.627 261 A CB -0.858 18.105 19.000 -0.061 0.000 0.818 261 A HN 0.206 nan 8.150 nan 0.000 0.445 262 V N 0.108 119.978 119.914 -0.072 0.000 2.233 262 V HA -0.320 3.793 4.120 -0.012 0.000 0.247 262 V C 2.448 178.512 176.094 -0.049 0.000 1.050 262 V CA 2.353 64.617 62.300 -0.060 0.000 1.010 262 V CB -0.688 31.092 31.823 -0.071 0.000 0.637 262 V HN 0.598 nan 8.190 nan 0.000 0.444 263 I N -0.409 120.129 120.570 -0.054 0.000 2.208 263 I HA -0.261 3.902 4.170 -0.012 0.000 0.245 263 I C 2.535 178.633 176.117 -0.033 0.000 1.097 263 I CA 1.930 63.205 61.300 -0.041 0.000 1.363 263 I CB -0.571 37.403 38.000 -0.043 0.000 1.051 263 I HN 0.320 nan 8.210 nan 0.000 0.413 264 T N 0.621 115.154 114.554 -0.035 0.000 2.746 264 T HA -0.122 4.221 4.350 -0.012 0.000 0.267 264 T C 1.690 176.376 174.700 -0.024 0.000 1.039 264 T CA 1.353 63.436 62.100 -0.028 0.000 1.142 264 T CB -0.233 68.618 68.868 -0.028 0.000 0.866 264 T HN 0.322 nan 8.240 nan 0.000 0.444 265 N N 0.962 119.647 118.700 -0.026 0.000 2.270 265 N HA -0.054 4.679 4.740 -0.012 0.000 0.181 265 N C 1.828 177.327 175.510 -0.019 0.000 1.016 265 N CA 0.637 53.674 53.050 -0.022 0.000 0.870 265 N CB -0.214 38.259 38.487 -0.024 0.000 0.979 265 N HN 0.582 nan 8.380 nan 0.000 0.431 266 E N 0.383 120.571 120.200 -0.020 0.000 2.208 266 E HA -0.104 4.239 4.350 -0.012 0.000 0.193 266 E C 1.657 178.248 176.600 -0.014 0.000 0.988 266 E CA 0.382 56.773 56.400 -0.017 0.000 0.828 266 E CB 0.131 29.821 29.700 -0.017 0.000 0.763 266 E HN 0.049 nan 8.360 nan 0.000 0.478 267 L N 0.317 121.530 121.223 -0.016 0.000 2.131 267 L HA -0.063 4.270 4.340 -0.012 0.000 0.206 267 L C 2.198 179.060 176.870 -0.012 0.000 1.087 267 L CA 1.026 55.858 54.840 -0.014 0.000 0.767 267 L CB -0.390 41.660 42.059 -0.015 0.000 0.917 267 L HN 0.004 nan 8.230 nan 0.000 0.441 268 V N -0.178 119.728 119.914 -0.013 0.000 2.295 268 V HA -0.299 3.814 4.120 -0.012 0.000 0.246 268 V C 2.282 178.370 176.094 -0.010 0.000 1.049 268 V CA 1.930 64.224 62.300 -0.011 0.000 1.024 268 V CB -0.669 31.147 31.823 -0.012 0.000 0.648 268 V HN 0.400 nan 8.190 nan 0.000 0.447 269 D N -0.070 120.324 120.400 -0.010 0.000 2.133 269 D HA -0.161 4.472 4.640 -0.012 0.000 0.195 269 D C 1.990 178.285 176.300 -0.008 0.000 0.997 269 D CA 1.471 55.465 54.000 -0.009 0.000 0.840 269 D CB -0.199 40.595 40.800 -0.009 0.000 0.947 269 D HN 0.426 nan 8.370 nan 0.000 0.452 270 I N 0.322 120.887 120.570 -0.008 0.000 2.286 270 I HA -0.199 3.964 4.170 -0.012 0.000 0.245 270 I C 2.010 178.123 176.117 -0.006 0.000 1.104 270 I CA 0.359 61.655 61.300 -0.007 0.000 1.397 270 I CB 0.011 38.006 38.000 -0.007 0.000 1.072 270 I HN 0.000 nan 8.210 nan 0.000 0.417 271 I N 0.679 121.244 120.570 -0.007 0.000 2.252 271 I HA -0.209 3.953 4.170 -0.012 0.000 0.245 271 I C 2.612 178.725 176.117 -0.006 0.000 1.102 271 I CA 1.676 62.973 61.300 -0.006 0.000 1.385 271 I CB -1.831 36.164 38.000 -0.007 0.000 1.064 271 I HN 0.245 nan 8.210 nan 0.000 0.414 272 T N 0.971 115.522 114.554 -0.006 0.000 2.674 272 T HA -0.118 4.225 4.350 -0.012 0.000 0.265 272 T C 1.981 176.678 174.700 -0.005 0.000 1.039 272 T CA 1.532 63.629 62.100 -0.005 0.000 1.150 272 T CB -0.972 67.893 68.868 -0.006 0.000 0.864 272 T HN 0.493 nan 8.240 nan 0.000 0.427 273 G N 0.788 109.585 108.800 -0.005 0.000 2.501 273 G HA2 0.049 4.002 3.960 -0.012 0.000 0.220 273 G HA3 0.049 4.002 3.960 -0.012 0.000 0.220 273 G C 1.308 176.206 174.900 -0.004 0.000 1.114 273 G CA 0.752 45.849 45.100 -0.004 0.000 0.757 273 G HN 0.643 nan 8.290 nan 0.000 0.559 274 A N -0.386 122.432 122.820 -0.004 0.000 2.430 274 A HA 0.575 4.888 4.320 -0.012 0.000 0.243 274 A C 2.152 179.734 177.584 -0.003 0.000 1.254 274 A CA 0.978 53.013 52.037 -0.004 0.000 0.914 274 A CB 0.250 19.247 19.000 -0.004 0.000 0.998 274 A HN 0.220 nan 8.150 nan 0.000 0.515 275 S N 0.294 115.992 115.700 -0.004 0.000 2.297 275 S HA 0.050 4.513 4.470 -0.012 0.000 0.200 275 S C 1.225 175.823 174.600 -0.003 0.000 1.011 275 S CA 0.489 58.687 58.200 -0.003 0.000 0.938 275 S CB -0.534 62.664 63.200 -0.003 0.000 0.924 275 S HN 0.624 nan 8.310 nan 0.000 0.504 276 S N 0.000 115.698 115.700 -0.003 0.000 2.498 276 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 276 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 276 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517