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_G 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N -0.614 113.952 114.554 0.020 0.000 2.845 2 T HA 0.532 4.878 4.350 -0.006 0.000 0.288 2 T C 1.171 175.886 174.700 0.025 0.000 0.980 2 T CA -0.137 61.972 62.100 0.015 0.000 1.071 2 T CB 1.391 70.268 68.868 0.016 0.000 0.941 2 T HN 0.431 nan 8.240 nan 0.000 0.487 3 L N 1.407 122.635 121.223 0.007 0.000 2.089 3 L HA -0.175 4.161 4.340 -0.006 0.000 0.213 3 L C 2.407 179.312 176.870 0.058 0.000 1.079 3 L CA 2.012 56.856 54.840 0.007 0.000 0.758 3 L CB -0.688 41.350 42.059 -0.034 0.000 0.891 3 L HN 0.880 nan 8.230 nan 0.000 0.433 4 K N 0.008 120.437 120.400 0.047 0.000 1.991 4 K HA -0.254 4.062 4.320 -0.006 0.000 0.212 4 K C 1.935 178.573 176.600 0.064 0.000 1.049 4 K CA 2.157 58.476 56.287 0.054 0.000 0.932 4 K CB -0.101 32.420 32.500 0.035 0.000 0.717 4 K HN 0.302 nan 8.250 nan 0.000 0.441 5 E N -0.417 119.817 120.200 0.057 0.000 2.118 5 E HA -0.185 4.162 4.350 -0.006 0.000 0.195 5 E C 1.798 178.455 176.600 0.094 0.000 0.992 5 E CA 1.470 57.907 56.400 0.062 0.000 0.804 5 E CB 0.147 29.880 29.700 0.054 0.000 0.741 5 E HN 0.102 nan 8.360 nan 0.000 0.458 6 V N 0.796 120.783 119.914 0.122 0.000 2.488 6 V HA -0.209 3.907 4.120 -0.006 0.000 0.246 6 V C 2.289 178.514 176.094 0.219 0.000 1.046 6 V CA 1.876 64.292 62.300 0.192 0.000 1.053 6 V CB -0.476 31.460 31.823 0.188 0.000 0.679 6 V HN 0.321 nan 8.190 nan 0.000 0.458 7 E N 1.577 121.902 120.200 0.207 0.000 2.077 7 E HA -0.297 4.049 4.350 -0.006 0.000 0.193 7 E C 2.228 178.870 176.600 0.070 0.000 0.989 7 E CA 2.264 58.774 56.400 0.183 0.000 0.800 7 E CB -0.337 29.471 29.700 0.179 0.000 0.746 7 E HN 0.728 nan 8.360 nan 0.000 0.452 8 M N -0.519 119.113 119.600 0.054 0.000 2.156 8 M HA 0.001 4.478 4.480 -0.006 0.000 0.264 8 M C 2.476 178.763 176.300 -0.020 0.000 1.067 8 M CA 1.540 56.847 55.300 0.013 0.000 1.131 8 M CB -0.206 32.402 32.600 0.014 0.000 1.368 8 M HN -0.085 nan 8.290 nan 0.000 0.416 9 R N 0.529 121.022 120.500 -0.011 0.000 2.115 9 R HA -0.017 4.319 4.340 -0.006 0.000 0.230 9 R C 2.181 178.356 176.300 -0.207 0.000 1.111 9 R CA 1.194 57.232 56.100 -0.104 0.000 0.976 9 R CB -0.277 29.990 30.300 -0.055 0.000 0.870 9 R HN 0.489 nan 8.270 nan 0.000 0.445 10 L N 0.690 121.857 121.223 -0.093 0.000 2.156 10 L HA -0.077 4.260 4.340 -0.006 0.000 0.208 10 L C 1.744 178.542 176.870 -0.120 0.000 1.095 10 L CA 1.663 56.438 54.840 -0.108 0.000 0.770 10 L CB -0.041 41.990 42.059 -0.047 0.000 0.914 10 L HN 0.022 nan 8.230 nan 0.000 0.439 11 K N -0.840 119.504 120.400 -0.092 0.000 2.031 11 K HA -0.107 4.209 4.320 -0.006 0.000 0.205 11 K C 2.258 178.811 176.600 -0.078 0.000 1.049 11 K CA 1.468 57.707 56.287 -0.079 0.000 0.939 11 K CB -0.266 32.201 32.500 -0.055 0.000 0.717 11 K HN 0.481 nan 8.250 nan 0.000 0.438 12 S N 0.991 116.641 115.700 -0.082 0.000 2.419 12 S HA -0.116 4.350 4.470 -0.006 0.000 0.233 12 S C 1.962 176.504 174.600 -0.096 0.000 1.016 12 S CA 0.856 59.009 58.200 -0.078 0.000 0.974 12 S CB -0.431 62.726 63.200 -0.072 0.000 0.786 12 S HN 0.189 nan 8.310 nan 0.000 0.492 13 I N 1.250 121.738 120.570 -0.137 0.000 2.193 13 I HA -0.099 4.067 4.170 -0.006 0.000 0.240 13 I C 2.709 178.771 176.117 -0.091 0.000 1.084 13 I CA 1.247 62.462 61.300 -0.141 0.000 1.365 13 I CB -0.224 37.637 38.000 -0.232 0.000 1.064 13 I HN 0.252 nan 8.210 nan 0.000 0.410 14 K N 0.508 120.857 120.400 -0.086 0.000 2.152 14 K HA -0.223 4.093 4.320 -0.006 0.000 0.206 14 K C 1.838 178.408 176.600 -0.050 0.000 1.048 14 K CA 1.763 58.013 56.287 -0.062 0.000 0.933 14 K CB -0.286 32.175 32.500 -0.065 0.000 0.721 14 K HN 0.228 nan 8.250 nan 0.000 0.447 15 N N 1.036 119.704 118.700 -0.053 0.000 2.058 15 N HA -0.102 4.635 4.740 -0.006 0.000 0.191 15 N C 1.655 177.143 175.510 -0.036 0.000 1.037 15 N CA 1.045 54.071 53.050 -0.041 0.000 0.848 15 N CB -0.028 38.435 38.487 -0.040 0.000 1.021 15 N HN 0.042 nan 8.380 nan 0.000 0.422 16 I N 0.877 121.422 120.570 -0.042 0.000 2.185 16 I HA -0.302 3.865 4.170 -0.006 0.000 0.246 16 I C 2.350 178.449 176.117 -0.029 0.000 1.088 16 I CA 1.365 62.644 61.300 -0.035 0.000 1.347 16 I CB -0.295 37.680 38.000 -0.042 0.000 1.041 16 I HN 0.403 nan 8.210 nan 0.000 0.415 17 E N 0.889 121.069 120.200 -0.033 0.000 2.268 17 E HA -0.239 4.107 4.350 -0.006 0.000 0.195 17 E C 2.061 178.648 176.600 -0.021 0.000 0.995 17 E CA 0.882 57.267 56.400 -0.025 0.000 0.836 17 E CB 0.111 29.795 29.700 -0.027 0.000 0.763 17 E HN 0.428 nan 8.360 nan 0.000 0.491 18 K N 0.497 120.883 120.400 -0.023 0.000 2.021 18 K HA -0.082 4.235 4.320 -0.006 0.000 0.205 18 K C 2.189 178.780 176.600 -0.016 0.000 1.047 18 K CA 0.626 56.902 56.287 -0.019 0.000 0.943 18 K CB -0.012 32.476 32.500 -0.020 0.000 0.725 18 K HN 0.035 nan 8.250 nan 0.000 0.439 19 I N 2.141 122.701 120.570 -0.017 0.000 2.113 19 I HA -0.319 3.847 4.170 -0.006 0.000 0.242 19 I C 2.619 178.729 176.117 -0.013 0.000 1.064 19 I CA 2.322 63.614 61.300 -0.015 0.000 1.320 19 I CB -1.851 36.140 38.000 -0.015 0.000 1.028 19 I HN 0.440 nan 8.210 nan 0.000 0.406 20 T N -1.471 113.075 114.554 -0.014 0.000 2.896 20 T HA -0.165 4.182 4.350 -0.006 0.000 0.263 20 T C 1.869 176.563 174.700 -0.011 0.000 1.050 20 T CA 0.970 63.063 62.100 -0.012 0.000 1.140 20 T CB -0.309 68.552 68.868 -0.011 0.000 0.877 20 T HN 0.247 nan 8.240 nan 0.000 0.457 21 K N 0.998 121.391 120.400 -0.011 0.000 2.439 21 K HA -0.007 4.310 4.320 -0.006 0.000 0.197 21 K C 1.653 178.247 176.600 -0.009 0.000 1.041 21 K CA 1.112 57.393 56.287 -0.010 0.000 0.970 21 K CB -0.078 32.416 32.500 -0.010 0.000 0.773 21 K HN 0.483 nan 8.250 nan 0.000 0.479 22 T N 0.147 114.696 114.554 -0.010 0.000 3.021 22 T HA 0.057 4.403 4.350 -0.006 0.000 0.245 22 T C 1.703 176.397 174.700 -0.009 0.000 1.028 22 T CA 0.316 62.411 62.100 -0.009 0.000 1.139 22 T CB -0.006 68.856 68.868 -0.008 0.000 0.884 22 T HN 0.107 nan 8.240 nan 0.000 0.457 23 M N 1.216 120.810 119.600 -0.010 0.000 2.279 23 M HA -0.044 4.433 4.480 -0.006 0.000 0.264 23 M C 2.441 178.732 176.300 -0.016 0.000 1.062 23 M CA 1.274 56.567 55.300 -0.012 0.000 1.099 23 M CB -0.354 32.239 32.600 -0.012 0.000 1.394 23 M HN 0.119 nan 8.290 nan 0.000 0.426 24 K N 1.039 121.431 120.400 -0.014 0.000 2.097 24 K HA -0.127 4.189 4.320 -0.006 0.000 0.206 24 K C 1.540 178.132 176.600 -0.014 0.000 1.049 24 K CA 1.276 57.554 56.287 -0.015 0.000 0.933 24 K CB 0.030 32.524 32.500 -0.011 0.000 0.717 24 K HN 0.356 nan 8.250 nan 0.000 0.442 25 I N 0.086 120.649 120.570 -0.011 0.000 2.731 25 I HA -0.151 4.015 4.170 -0.006 0.000 0.260 25 I C 1.970 178.082 176.117 -0.008 0.000 1.138 25 I CA 0.158 61.452 61.300 -0.009 0.000 1.461 25 I CB 0.206 38.202 38.000 -0.006 0.000 1.128 25 I HN -0.138 nan 8.210 nan 0.000 0.438 26 V N 1.499 121.409 119.914 -0.008 0.000 2.568 26 V HA -0.290 3.826 4.120 -0.006 0.000 0.253 26 V C 2.681 178.769 176.094 -0.011 0.000 1.072 26 V CA 1.921 64.217 62.300 -0.006 0.000 1.084 26 V CB -1.019 30.802 31.823 -0.004 0.000 0.676 26 V HN 0.475 nan 8.190 nan 0.000 0.469 27 A N -0.298 122.509 122.820 -0.021 0.000 1.872 27 A HA -0.153 4.163 4.320 -0.006 0.000 0.214 27 A C 2.468 180.035 177.584 -0.030 0.000 1.187 27 A CA 2.010 54.025 52.037 -0.036 0.000 0.614 27 A CB -0.594 18.380 19.000 -0.044 0.000 0.826 27 A HN 0.510 nan 8.150 nan 0.000 0.442 28 S N -0.491 115.197 115.700 -0.019 0.000 2.428 28 S HA -0.097 4.369 4.470 -0.006 0.000 0.230 28 S C 1.957 176.554 174.600 -0.005 0.000 1.014 28 S CA 1.457 59.650 58.200 -0.012 0.000 0.957 28 S CB -0.468 62.727 63.200 -0.009 0.000 0.784 28 S HN 0.658 nan 8.310 nan 0.000 0.499 29 T N 2.000 116.552 114.554 -0.002 0.000 2.720 29 T HA -0.078 4.269 4.350 -0.006 0.000 0.268 29 T C 1.690 176.397 174.700 0.012 0.000 1.037 29 T CA 1.148 63.251 62.100 0.006 0.000 1.144 29 T CB -0.145 68.727 68.868 0.007 0.000 0.864 29 T HN 0.331 nan 8.240 nan 0.000 0.444 30 R N 0.142 120.647 120.500 0.008 0.000 2.310 30 R HA 0.196 4.533 4.340 -0.006 0.000 0.202 30 R C 1.873 178.178 176.300 0.007 0.000 0.933 30 R CA -0.061 56.051 56.100 0.021 0.000 1.054 30 R CB -0.114 30.197 30.300 0.018 0.000 0.985 30 R HN 0.225 nan 8.270 nan 0.000 0.489 31 L N 0.015 121.235 121.223 -0.006 0.000 2.072 31 L HA -0.049 4.288 4.340 -0.006 0.000 0.205 31 L C 2.169 179.043 176.870 0.006 0.000 1.079 31 L CA 1.733 56.565 54.840 -0.013 0.000 0.752 31 L CB -0.549 41.502 42.059 -0.014 0.000 0.906 31 L HN -0.042 nan 8.230 nan 0.000 0.436 32 S N -0.697 115.012 115.700 0.015 0.000 2.355 32 S HA -0.249 4.217 4.470 -0.006 0.000 0.222 32 S C 2.182 176.804 174.600 0.037 0.000 1.031 32 S CA 1.555 59.768 58.200 0.022 0.000 0.993 32 S CB -0.311 62.900 63.200 0.018 0.000 0.859 32 S HN 0.486 nan 8.310 nan 0.000 0.453 33 K N 0.623 121.052 120.400 0.049 0.000 2.127 33 K HA -0.135 4.182 4.320 -0.006 0.000 0.208 33 K C 1.965 178.638 176.600 0.122 0.000 1.047 33 K CA 1.426 57.760 56.287 0.078 0.000 0.927 33 K CB -0.476 32.080 32.500 0.094 0.000 0.716 33 K HN 0.415 nan 8.250 nan 0.000 0.450 34 A N 0.821 123.708 122.820 0.113 0.000 2.014 34 A HA -0.105 4.211 4.320 -0.006 0.000 0.218 34 A C 1.643 179.282 177.584 0.093 0.000 1.163 34 A CA 1.297 53.411 52.037 0.129 0.000 0.652 34 A CB -0.192 18.803 19.000 -0.008 0.000 0.808 34 A HN 0.342 nan 8.150 nan 0.000 0.449 35 E N 0.044 120.279 120.200 0.058 0.000 2.250 35 E HA -0.075 4.271 4.350 -0.006 0.000 0.192 35 E C 1.775 178.402 176.600 0.044 0.000 0.986 35 E CA 0.926 57.353 56.400 0.045 0.000 0.849 35 E CB -0.319 29.399 29.700 0.031 0.000 0.797 35 E HN 0.776 nan 8.360 nan 0.000 0.482 36 K N 1.631 122.058 120.400 0.045 0.000 1.977 36 K HA -0.125 4.191 4.320 -0.006 0.000 0.218 36 K C 2.015 178.637 176.600 0.035 0.000 1.051 36 K CA 1.770 58.078 56.287 0.035 0.000 0.953 36 K CB -0.241 32.277 32.500 0.031 0.000 0.727 36 K HN 0.042 nan 8.250 nan 0.000 0.445 37 A N 0.823 123.671 122.820 0.047 0.000 2.225 37 A HA -0.125 4.191 4.320 -0.006 0.000 0.215 37 A C 1.962 179.572 177.584 0.044 0.000 1.164 37 A CA 1.330 53.386 52.037 0.033 0.000 0.710 37 A CB -0.371 18.637 19.000 0.014 0.000 0.780 37 A HN 0.445 nan 8.150 nan 0.000 0.473 38 K N -0.507 119.928 120.400 0.059 0.000 2.099 38 K HA 0.058 4.374 4.320 -0.006 0.000 0.203 38 K C 1.594 178.217 176.600 0.038 0.000 1.047 38 K CA 0.669 56.989 56.287 0.055 0.000 0.963 38 K CB -0.093 32.444 32.500 0.062 0.000 0.759 38 K HN 0.339 nan 8.250 nan 0.000 0.451 39 I N 1.317 121.908 120.570 0.034 0.000 2.286 39 I HA -0.155 4.011 4.170 -0.006 0.000 0.245 39 I C 2.186 178.316 176.117 0.023 0.000 1.104 39 I CA 1.064 62.382 61.300 0.029 0.000 1.397 39 I CB -0.999 37.018 38.000 0.027 0.000 1.072 39 I HN 0.104 nan 8.210 nan 0.000 0.417 40 S N 0.973 116.685 115.700 0.019 0.000 2.387 40 S HA -0.210 4.256 4.470 -0.006 0.000 0.230 40 S C 2.153 176.759 174.600 0.009 0.000 1.035 40 S CA 1.564 59.771 58.200 0.013 0.000 1.014 40 S CB -0.194 63.011 63.200 0.008 0.000 0.836 40 S HN 0.563 nan 8.310 nan 0.000 0.466 41 A N 1.398 124.222 122.820 0.006 0.000 1.840 41 A HA -0.022 4.295 4.320 -0.006 0.000 0.214 41 A C 1.971 179.553 177.584 -0.002 0.000 1.198 41 A CA 1.184 53.215 52.037 -0.009 0.000 0.608 41 A CB -0.429 18.558 19.000 -0.022 0.000 0.839 41 A HN 0.421 nan 8.150 nan 0.000 0.443 42 K N -0.646 119.761 120.400 0.012 0.000 2.360 42 K HA -0.133 4.183 4.320 -0.006 0.000 0.201 42 K C 1.908 178.526 176.600 0.031 0.000 1.046 42 K CA 1.359 57.661 56.287 0.025 0.000 0.945 42 K CB -0.032 32.490 32.500 0.037 0.000 0.750 42 K HN 0.258 nan 8.250 nan 0.000 0.464 43 K N 0.837 121.253 120.400 0.027 0.000 2.076 43 K HA 0.051 4.367 4.320 -0.006 0.000 0.204 43 K C 1.819 178.441 176.600 0.037 0.000 1.051 43 K CA 0.945 57.251 56.287 0.031 0.000 0.949 43 K CB 0.073 32.588 32.500 0.025 0.000 0.726 43 K HN 0.003 nan 8.250 nan 0.000 0.443 44 M N 0.382 120.002 119.600 0.032 0.000 2.319 44 M HA -0.133 4.343 4.480 -0.006 0.000 0.265 44 M C 0.595 176.931 176.300 0.060 0.000 1.068 44 M CA 1.357 56.684 55.300 0.044 0.000 1.118 44 M CB 0.071 32.690 32.600 0.032 0.000 1.395 44 M HN 0.060 nan 8.290 nan 0.000 0.435 45 D N 0.930 121.358 120.400 0.046 0.000 2.092 45 D HA -0.204 4.432 4.640 -0.006 0.000 0.193 45 D C 1.744 178.095 176.300 0.086 0.000 0.994 45 D CA 1.679 55.714 54.000 0.059 0.000 0.828 45 D CB -0.317 40.507 40.800 0.041 0.000 0.963 45 D HN 0.534 nan 8.370 nan 0.000 0.450 46 E N 0.529 120.774 120.200 0.074 0.000 2.153 46 E HA -0.123 4.224 4.350 -0.006 0.000 0.194 46 E C 2.011 178.668 176.600 0.095 0.000 0.988 46 E CA 1.060 57.508 56.400 0.081 0.000 0.811 46 E CB -0.061 29.677 29.700 0.063 0.000 0.746 46 E HN 0.224 nan 8.360 nan 0.000 0.466 47 A N 1.485 124.359 122.820 0.090 0.000 1.898 47 A HA -0.132 4.184 4.320 -0.006 0.000 0.214 47 A C 2.077 179.740 177.584 0.132 0.000 1.183 47 A CA 0.964 53.058 52.037 0.096 0.000 0.622 47 A CB -0.092 18.953 19.000 0.075 0.000 0.824 47 A HN 0.099 nan 8.150 nan 0.000 0.444 48 E N -0.563 119.730 120.200 0.156 0.000 2.276 48 E HA -0.053 4.293 4.350 -0.006 0.000 0.193 48 E C 1.924 178.721 176.600 0.327 0.000 0.983 48 E CA 0.385 56.916 56.400 0.219 0.000 0.861 48 E CB 0.078 29.907 29.700 0.216 0.000 0.817 48 E HN 0.745 nan 8.360 nan 0.000 0.485 49 Q N 0.162 120.137 119.800 0.292 0.000 2.331 49 Q HA -0.038 4.298 4.340 -0.006 0.000 0.203 49 Q C 2.057 178.255 176.000 0.330 0.000 0.944 49 Q CA 0.176 56.201 55.803 0.371 0.000 0.892 49 Q CB 0.127 29.001 28.738 0.226 0.000 0.983 49 Q HN 0.124 nan 8.270 nan 0.000 0.482 50 L N 0.470 121.836 121.223 0.239 0.000 2.265 50 L HA -0.140 4.196 4.340 -0.006 0.000 0.215 50 L C 1.796 178.794 176.870 0.213 0.000 1.117 50 L CA 1.363 56.320 54.840 0.196 0.000 0.782 50 L CB -0.436 41.718 42.059 0.160 0.000 0.914 50 L HN 0.164 nan 8.230 nan 0.000 0.441 51 F N -0.477 119.503 119.950 0.051 0.000 2.051 51 F HA -0.250 4.274 4.527 -0.006 0.000 0.296 51 F C 2.098 177.861 175.800 -0.062 0.000 1.122 51 F CA 1.798 59.728 58.000 -0.118 0.000 1.201 51 F CB -0.925 37.832 39.000 -0.404 0.000 0.978 51 F HN 0.130 nan 8.300 nan 0.000 0.472 52 Y N 0.624 120.874 120.300 -0.083 0.000 2.207 52 Y HA -0.240 4.307 4.550 -0.005 0.000 0.287 52 Y C 2.673 178.530 175.900 -0.072 0.000 1.156 52 Y CA 1.733 59.751 58.100 -0.136 0.000 1.182 52 Y CB -0.678 37.903 38.460 0.201 0.000 0.979 52 Y HN 0.033 nan 8.280 nan 0.000 0.521 53 K N 0.643 121.148 120.400 0.175 0.000 2.044 53 K HA -0.224 4.092 4.320 -0.006 0.000 0.210 53 K C 1.375 178.012 176.600 0.061 0.000 1.049 53 K CA 1.805 58.163 56.287 0.118 0.000 0.927 53 K CB -0.326 32.249 32.500 0.126 0.000 0.713 53 K HN 0.333 nan 8.250 nan 0.000 0.443 54 N N 0.105 118.839 118.700 0.057 0.000 2.409 54 N HA -0.045 4.691 4.740 -0.006 0.000 0.179 54 N C 1.302 176.864 175.510 0.086 0.000 1.032 54 N CA 0.934 54.040 53.050 0.093 0.000 0.898 54 N CB -0.002 38.622 38.487 0.229 0.000 0.971 54 N HN 0.228 nan 8.380 nan 0.000 0.441 55 A N 0.605 123.400 122.820 -0.043 0.000 2.218 55 A HA 0.288 4.604 4.320 -0.006 0.000 0.209 55 A C 1.023 178.597 177.584 -0.017 0.000 1.168 55 A CA 1.337 53.358 52.037 -0.027 0.000 0.804 55 A CB -0.570 18.195 19.000 -0.393 0.000 0.834 55 A HN 0.324 nan 8.150 nan 0.000 0.482 56 E N -1.268 118.915 120.200 -0.029 0.000 2.791 56 E HA -0.210 4.137 4.350 -0.006 0.000 0.271 56 E C 0.288 176.828 176.600 -0.100 0.000 1.044 56 E CA 1.069 57.448 56.400 -0.035 0.000 0.814 56 E CB -3.105 26.585 29.700 -0.016 0.000 1.400 56 E HN 0.869 nan 8.360 nan 0.000 0.423 57 T N 0.572 115.038 114.554 -0.147 0.000 2.831 57 T HA 0.416 4.762 4.350 -0.006 0.000 0.291 57 T C 0.385 174.697 174.700 -0.648 0.000 0.981 57 T CA 0.951 62.837 62.100 -0.358 0.000 1.174 57 T CB 0.449 69.153 68.868 -0.274 0.000 0.929 57 T HN 0.588 nan 8.240 nan 0.000 0.532 58 K N 2.441 122.466 120.400 -0.624 0.000 2.509 58 K HA 0.297 4.613 4.320 -0.006 0.000 0.266 58 K C -0.484 175.892 176.600 -0.374 0.000 0.987 58 K CA -0.967 55.040 56.287 -0.467 0.000 0.868 58 K CB 1.844 34.234 32.500 -0.183 0.000 1.421 58 K HN 0.433 nan 8.250 nan 0.000 0.444 59 N N 1.644 120.279 118.700 -0.108 0.000 2.438 59 N HA 0.009 4.745 4.740 -0.006 0.000 0.267 59 N C -0.672 174.829 175.510 -0.015 0.000 1.222 59 N CA -0.216 52.848 53.050 0.023 0.000 0.930 59 N CB 0.322 38.882 38.487 0.121 0.000 1.083 59 N HN 0.147 nan 8.380 nan 0.000 0.476 60 L N 3.325 124.534 121.223 -0.023 0.000 2.499 60 L HA -0.057 4.279 4.340 -0.006 0.000 0.273 60 L C 1.445 178.317 176.870 0.004 0.000 1.195 60 L CA 0.801 55.629 54.840 -0.020 0.000 0.882 60 L CB 0.422 42.465 42.059 -0.028 0.000 1.133 60 L HN 0.751 nan 8.230 nan 0.000 0.483 61 D N 2.350 122.751 120.400 0.001 0.000 2.339 61 D HA 0.016 4.653 4.640 -0.006 0.000 0.217 61 D C 0.676 176.980 176.300 0.007 0.000 1.050 61 D CA -0.159 53.848 54.000 0.011 0.000 0.856 61 D CB 0.323 41.129 40.800 0.008 0.000 0.922 61 D HN 0.278 nan 8.370 nan 0.000 0.518 72 E N 2.777 123.132 120.200 0.259 0.000 2.222 72 E HA 0.433 4.780 4.350 -0.006 0.000 0.267 72 E C -1.429 175.170 176.600 -0.002 0.000 0.963 72 E CA -1.002 55.514 56.400 0.192 0.000 0.837 72 E CB 1.287 31.070 29.700 0.137 0.000 1.183 72 E HN 0.348 nan 8.360 nan 0.000 0.403 73 L N 4.921 125.928 121.223 -0.359 0.000 2.316 73 L HA 0.460 4.797 4.340 -0.006 0.000 0.280 73 L C -1.394 175.347 176.870 -0.214 0.000 1.006 73 L CA -0.158 54.335 54.840 -0.578 0.000 0.836 73 L CB 0.884 42.267 42.059 -1.127 0.000 1.221 73 L HN 0.479 nan 8.230 nan 0.000 0.418 74 I N 5.769 126.280 120.570 -0.098 0.000 2.331 74 I HA 0.359 4.526 4.170 -0.006 0.000 0.292 74 I C -0.614 175.502 176.117 -0.002 0.000 0.998 74 I CA -0.793 60.511 61.300 0.007 0.000 1.267 74 I CB 1.644 39.658 38.000 0.024 0.000 1.386 74 I HN 0.261 nan 8.210 nan 0.000 0.476 75 V N 6.355 126.301 119.914 0.053 0.000 2.334 75 V HA 0.519 4.636 4.120 -0.006 0.000 0.281 75 V C 0.390 176.554 176.094 0.117 0.000 1.016 75 V CA -0.551 61.772 62.300 0.040 0.000 0.832 75 V CB 1.251 33.072 31.823 -0.004 0.000 0.999 75 V HN 0.823 nan 8.190 nan 0.000 0.439 76 A N 6.958 129.823 122.820 0.074 0.000 2.301 76 A HA 0.860 5.176 4.320 -0.006 0.000 0.312 76 A C -0.548 177.090 177.584 0.090 0.000 1.182 76 A CA -0.452 51.645 52.037 0.100 0.000 0.826 76 A CB 0.497 19.506 19.000 0.016 0.000 1.134 76 A HN 0.624 nan 8.150 nan 0.000 0.501 77 I N 3.264 123.914 120.570 0.133 0.000 2.418 77 I HA 0.463 4.629 4.170 -0.006 0.000 0.287 77 I C 0.754 176.945 176.117 0.123 0.000 1.008 77 I CA -0.081 61.285 61.300 0.109 0.000 1.104 77 I CB 0.666 38.733 38.000 0.111 0.000 1.264 77 I HN 0.906 nan 8.210 nan 0.000 0.438 78 T N 1.775 116.394 114.554 0.109 0.000 2.430 78 T HA 0.610 4.957 4.350 -0.006 0.000 0.149 78 T C 0.209 174.988 174.700 0.133 0.000 0.772 78 T CA 0.193 62.380 62.100 0.145 0.000 0.802 78 T CB 1.196 70.230 68.868 0.276 0.000 2.639 78 T HN 0.621 nan 8.240 nan 0.000 0.360 79 S N -0.237 115.555 115.700 0.152 0.000 2.615 79 S HA 0.498 4.964 4.470 -0.006 0.000 0.268 79 S C -1.128 173.482 174.600 0.016 0.000 1.146 79 S CA -0.555 57.709 58.200 0.107 0.000 0.818 79 S CB 1.147 64.440 63.200 0.156 0.000 1.111 79 S HN 0.366 nan 8.310 nan 0.000 0.465 80 D N 0.634 121.037 120.400 0.006 0.000 2.333 80 D HA 0.182 4.818 4.640 -0.006 0.000 0.208 80 D C -0.123 176.157 176.300 -0.033 0.000 0.984 80 D CA 0.736 54.715 54.000 -0.036 0.000 0.873 80 D CB 0.134 40.923 40.800 -0.018 0.000 0.935 80 D HN 0.405 nan 8.370 nan 0.000 0.521 81 K N 0.797 121.212 120.400 0.025 0.000 2.211 81 K HA 0.517 4.834 4.320 -0.006 0.000 0.275 81 K C 0.630 177.307 176.600 0.129 0.000 1.024 81 K CA -0.465 55.851 56.287 0.049 0.000 0.887 81 K CB 2.180 34.711 32.500 0.051 0.000 1.084 81 K HN -0.062 nan 8.250 nan 0.000 0.463 82 G N 1.445 110.301 108.800 0.093 0.000 2.666 82 G HA2 0.262 4.218 3.960 -0.006 0.000 0.207 82 G HA3 0.262 4.218 3.960 -0.006 0.000 0.207 82 G C 0.116 175.082 174.900 0.110 0.000 1.481 82 G CA -0.848 44.351 45.100 0.165 0.000 1.071 82 G HN 0.690 nan 8.290 nan 0.000 0.572 83 L N -1.289 119.980 121.223 0.076 0.000 3.713 83 L HA -0.201 4.135 4.340 -0.006 0.000 0.499 83 L C 0.181 177.052 176.870 0.001 0.000 1.281 83 L CA 0.178 55.036 54.840 0.031 0.000 0.796 83 L CB -1.591 40.478 42.059 0.016 0.000 1.535 83 L HN 0.714 nan 8.230 nan 0.000 0.851 84 C N -1.946 117.342 119.300 -0.020 0.000 3.236 84 C HA 0.662 5.118 4.460 -0.006 0.000 0.208 84 C C 1.536 176.464 174.990 -0.103 0.000 1.879 84 C CA -0.504 58.458 59.018 -0.094 0.000 1.262 84 C CB -0.386 27.249 27.740 -0.175 0.000 2.186 84 C HN 1.249 nan 8.230 nan 0.000 0.552 85 G N 2.893 111.675 108.800 -0.029 0.000 2.622 85 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.307 85 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.307 85 G C 0.574 175.488 174.900 0.022 0.000 1.226 85 G CA 0.984 46.092 45.100 0.013 0.000 0.997 85 G HN 1.922 nan 8.290 nan 0.000 0.551 86 S N 0.182 115.933 115.700 0.084 0.000 2.484 86 S HA 0.551 5.017 4.470 -0.006 0.000 0.242 86 S C 1.654 176.355 174.600 0.168 0.000 1.158 86 S CA 0.214 58.486 58.200 0.120 0.000 1.162 86 S CB 0.536 63.819 63.200 0.139 0.000 0.850 86 S HN 0.541 nan 8.310 nan 0.000 0.477 87 I N 2.349 122.832 120.570 -0.145 0.000 2.179 87 I HA -0.161 4.005 4.170 -0.006 0.000 0.242 87 I C 2.430 178.414 176.117 -0.222 0.000 1.088 87 I CA 1.654 62.695 61.300 -0.432 0.000 1.357 87 I CB -1.230 36.316 38.000 -0.756 0.000 1.051 87 I HN 0.496 nan 8.210 nan 0.000 0.409 88 H N 0.212 119.286 119.070 0.006 0.000 2.343 88 H HA -0.022 4.529 4.556 -0.007 0.000 0.303 88 H C 2.508 177.863 175.328 0.045 0.000 1.068 88 H CA 1.729 57.788 56.048 0.018 0.000 1.359 88 H CB -0.603 29.162 29.762 0.004 0.000 1.402 88 H HN 0.347 nan 8.280 nan 0.000 0.515 89 S N 1.191 116.989 115.700 0.164 0.000 2.356 89 S HA -0.206 4.260 4.470 -0.006 0.000 0.223 89 S C 2.026 176.685 174.600 0.098 0.000 1.032 89 S CA 1.547 59.815 58.200 0.113 0.000 1.005 89 S CB -0.395 62.860 63.200 0.091 0.000 0.867 89 S HN 0.660 nan 8.310 nan 0.000 0.449 90 Q N 0.119 119.995 119.800 0.125 0.000 2.444 90 Q HA 0.263 4.599 4.340 -0.006 0.000 0.206 90 Q C 1.919 177.987 176.000 0.112 0.000 0.948 90 Q CA 0.351 56.215 55.803 0.101 0.000 0.946 90 Q CB -0.243 28.534 28.738 0.065 0.000 1.027 90 Q HN 0.544 nan 8.270 nan 0.000 0.513 91 L N 0.549 121.854 121.223 0.136 0.000 2.162 91 L HA 0.204 4.540 4.340 -0.006 0.000 0.205 91 L C 2.335 179.225 176.870 0.034 0.000 1.086 91 L CA 1.586 56.490 54.840 0.107 0.000 0.778 91 L CB -0.497 41.636 42.059 0.123 0.000 0.928 91 L HN 0.249 nan 8.230 nan 0.000 0.446 92 A N -0.221 122.624 122.820 0.042 0.000 1.940 92 A HA -0.188 4.128 4.320 -0.006 0.000 0.219 92 A C 2.224 179.809 177.584 0.001 0.000 1.176 92 A CA 1.607 53.651 52.037 0.011 0.000 0.631 92 A CB -0.476 18.547 19.000 0.039 0.000 0.814 92 A HN 0.380 nan 8.150 nan 0.000 0.446 93 K N -0.123 120.290 120.400 0.022 0.000 1.969 93 K HA -0.145 4.172 4.320 -0.006 0.000 0.216 93 K C 2.287 178.890 176.600 0.005 0.000 1.048 93 K CA 1.544 57.843 56.287 0.020 0.000 0.948 93 K CB -1.088 31.427 32.500 0.024 0.000 0.726 93 K HN 0.439 nan 8.250 nan 0.000 0.442 94 A N 1.138 123.965 122.820 0.011 0.000 2.024 94 A HA -0.114 4.203 4.320 -0.006 0.000 0.220 94 A C 2.474 180.017 177.584 -0.069 0.000 1.164 94 A CA 1.578 53.634 52.037 0.031 0.000 0.643 94 A CB -0.529 18.529 19.000 0.097 0.000 0.806 94 A HN 0.111 nan 8.150 nan 0.000 0.451 95 V N -0.619 119.148 119.914 -0.245 0.000 2.488 95 V HA -0.156 3.960 4.120 -0.006 0.000 0.246 95 V C 2.562 178.513 176.094 -0.239 0.000 1.046 95 V CA 1.805 63.791 62.300 -0.524 0.000 1.053 95 V CB -0.659 30.824 31.823 -0.567 0.000 0.679 95 V HN 0.523 nan 8.190 nan 0.000 0.458 96 R N -0.027 120.416 120.500 -0.095 0.000 2.066 96 R HA -0.144 4.192 4.340 -0.006 0.000 0.232 96 R C 2.487 178.792 176.300 0.008 0.000 1.131 96 R CA 1.523 57.622 56.100 -0.002 0.000 0.955 96 R CB -0.404 29.963 30.300 0.112 0.000 0.851 96 R HN 0.264 nan 8.270 nan 0.000 0.432 97 R N 0.403 120.917 120.500 0.023 0.000 2.140 97 R HA -0.250 4.087 4.340 -0.006 0.000 0.250 97 R C 2.022 178.356 176.300 0.056 0.000 1.150 97 R CA 2.222 58.346 56.100 0.041 0.000 0.966 97 R CB -0.664 29.668 30.300 0.054 0.000 0.869 97 R HN 0.393 nan 8.270 nan 0.000 0.445 98 H N -1.347 117.705 119.070 -0.031 0.000 2.462 98 H HA 0.018 4.569 4.556 -0.009 0.000 0.292 98 H C 1.233 176.533 175.328 -0.046 0.000 1.049 98 H CA 1.243 57.292 56.048 0.002 0.000 1.334 98 H CB 0.043 29.845 29.762 0.067 0.000 1.404 98 H HN 0.203 nan 8.280 nan 0.000 0.544 99 L N 0.522 121.706 121.223 -0.065 0.000 2.610 99 L HA 0.005 4.342 4.340 -0.006 0.000 0.232 99 L C 0.956 177.756 176.870 -0.117 0.000 1.149 99 L CA 0.743 55.490 54.840 -0.155 0.000 0.872 99 L CB -0.370 41.485 42.059 -0.340 0.000 0.992 99 L HN 0.317 nan 8.230 nan 0.000 0.447 100 N N -0.605 118.049 118.700 -0.076 0.000 2.368 100 N HA -0.065 4.671 4.740 -0.006 0.000 0.176 100 N C 0.942 176.410 175.510 -0.069 0.000 1.021 100 N CA 0.878 53.903 53.050 -0.042 0.000 0.888 100 N CB 0.043 38.523 38.487 -0.012 0.000 0.995 100 N HN 0.276 nan 8.380 nan 0.000 0.437 101 D N -0.074 120.251 120.400 -0.126 0.000 2.348 101 D HA 0.040 4.676 4.640 -0.006 0.000 0.211 101 D C 0.128 176.340 176.300 -0.147 0.000 0.998 101 D CA 0.607 54.529 54.000 -0.131 0.000 0.873 101 D CB 0.491 41.201 40.800 -0.151 0.000 0.925 101 D HN 0.126 nan 8.370 nan 0.000 0.524 102 Q N 0.113 119.809 119.800 -0.173 0.000 3.068 102 Q HA 0.093 4.430 4.340 -0.006 0.000 0.209 102 Q C -2.361 173.590 176.000 -0.082 0.000 0.802 102 Q CA -1.017 54.720 55.803 -0.109 0.000 0.848 102 Q CB 2.222 30.899 28.738 -0.101 0.000 1.459 102 Q HN -0.018 nan 8.270 nan 0.000 0.455 103 P HA -0.092 nan 4.420 nan 0.000 0.225 103 P C 0.520 177.806 177.300 -0.024 0.000 1.156 103 P CA 0.926 64.001 63.100 -0.042 0.000 0.787 103 P CB 0.233 31.928 31.700 -0.007 0.000 0.802 104 N N -0.190 118.509 118.700 -0.002 0.000 2.314 104 N HA 0.097 4.833 4.740 -0.006 0.000 0.200 104 N C 0.470 176.005 175.510 0.042 0.000 1.135 104 N CA -0.198 52.865 53.050 0.022 0.000 0.835 104 N CB -0.242 38.262 38.487 0.028 0.000 0.989 104 N HN -0.049 nan 8.380 nan 0.000 0.478 105 A N 0.655 123.494 122.820 0.031 0.000 2.425 105 A HA 0.211 4.527 4.320 -0.006 0.000 0.242 105 A C -0.400 177.210 177.584 0.043 0.000 1.077 105 A CA -0.149 51.920 52.037 0.055 0.000 0.781 105 A CB 0.144 19.173 19.000 0.049 0.000 1.020 105 A HN 0.208 nan 8.150 nan 0.000 0.494 106 D N 0.344 120.780 120.400 0.061 0.000 2.256 106 D HA 0.496 5.132 4.640 -0.006 0.000 0.250 106 D C -0.345 175.942 176.300 -0.022 0.000 1.093 106 D CA 0.466 54.489 54.000 0.039 0.000 0.882 106 D CB 0.860 41.716 40.800 0.094 0.000 1.185 106 D HN 0.367 nan 8.370 nan 0.000 0.437 107 I N 1.947 122.507 120.570 -0.016 0.000 2.378 107 I HA 0.278 4.445 4.170 -0.006 0.000 0.291 107 I C -0.583 175.520 176.117 -0.024 0.000 0.992 107 I CA -0.944 60.337 61.300 -0.032 0.000 1.154 107 I CB 1.671 39.649 38.000 -0.037 0.000 1.315 107 I HN -0.067 nan 8.210 nan 0.000 0.448 108 V N 4.789 124.684 119.914 -0.032 0.000 2.384 108 V HA 0.370 4.487 4.120 -0.006 0.000 0.287 108 V C 0.165 176.249 176.094 -0.017 0.000 1.020 108 V CA -0.504 61.782 62.300 -0.025 0.000 0.850 108 V CB 1.766 33.568 31.823 -0.035 0.000 0.987 108 V HN 0.835 nan 8.190 nan 0.000 0.436 109 T N 3.454 118.000 114.554 -0.014 0.000 2.771 109 T HA 0.732 5.079 4.350 -0.006 0.000 0.281 109 T C -0.535 174.160 174.700 -0.009 0.000 0.982 109 T CA -0.443 61.652 62.100 -0.009 0.000 0.978 109 T CB 1.101 69.963 68.868 -0.011 0.000 0.930 109 T HN 0.360 nan 8.240 nan 0.000 0.447 110 I N 3.066 123.636 120.570 -0.000 0.000 2.359 110 I HA 0.613 4.779 4.170 -0.006 0.000 0.284 110 I C 0.748 176.869 176.117 0.007 0.000 1.018 110 I CA -0.185 61.113 61.300 -0.004 0.000 1.173 110 I CB 0.732 38.728 38.000 -0.007 0.000 1.326 110 I HN 1.191 nan 8.210 nan 0.000 0.462 111 G N 4.476 113.273 108.800 -0.005 0.000 2.770 111 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.686 111 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.686 111 G C -0.292 174.582 174.900 -0.043 0.000 1.180 111 G CA -0.808 44.286 45.100 -0.010 0.000 0.767 111 G HN 0.580 nan 8.290 nan 0.000 0.646 112 D N 0.272 120.631 120.400 -0.069 0.000 2.289 112 D HA 0.022 4.658 4.640 -0.006 0.000 0.207 112 D C 2.321 178.537 176.300 -0.141 0.000 0.966 112 D CA 0.691 54.640 54.000 -0.085 0.000 0.868 112 D CB 0.275 41.033 40.800 -0.070 0.000 0.943 112 D HN 0.376 nan 8.370 nan 0.000 0.514 113 K N 0.282 120.525 120.400 -0.262 0.000 2.186 113 K HA 0.012 4.329 4.320 -0.006 0.000 0.202 113 K C 1.934 178.397 176.600 -0.229 0.000 1.052 113 K CA 0.092 56.134 56.287 -0.408 0.000 0.965 113 K CB 0.052 31.875 32.500 -1.127 0.000 0.746 113 K HN 0.162 nan 8.250 nan 0.000 0.457 114 I N 2.079 122.576 120.570 -0.121 0.000 2.546 114 I HA -0.153 4.013 4.170 -0.006 0.000 0.255 114 I C 2.274 178.378 176.117 -0.022 0.000 1.163 114 I CA 1.176 62.468 61.300 -0.012 0.000 1.457 114 I CB -0.085 37.940 38.000 0.042 0.000 1.092 114 I HN 0.044 nan 8.210 nan 0.000 0.434 115 K N 0.784 121.160 120.400 -0.039 0.000 1.991 115 K HA -0.226 4.090 4.320 -0.006 0.000 0.212 115 K C 2.152 178.737 176.600 -0.025 0.000 1.049 115 K CA 2.361 58.631 56.287 -0.028 0.000 0.932 115 K CB -0.224 32.256 32.500 -0.032 0.000 0.717 115 K HN 0.458 nan 8.250 nan 0.000 0.441 116 M N -0.733 118.843 119.600 -0.039 0.000 2.349 116 M HA -0.037 4.439 4.480 -0.006 0.000 0.266 116 M C 1.869 178.157 176.300 -0.021 0.000 1.076 116 M CA 1.019 56.301 55.300 -0.031 0.000 1.126 116 M CB -0.164 32.412 32.600 -0.039 0.000 1.392 116 M HN 0.020 nan 8.290 nan 0.000 0.440 117 Q N 1.284 121.073 119.800 -0.019 0.000 2.061 117 Q HA -0.092 4.244 4.340 -0.006 0.000 0.204 117 Q C 2.069 178.077 176.000 0.013 0.000 0.984 117 Q CA 1.577 57.382 55.803 0.004 0.000 0.846 117 Q CB -0.283 28.470 28.738 0.024 0.000 0.902 117 Q HN 0.486 nan 8.270 nan 0.000 0.421 118 L N -0.125 121.108 121.223 0.017 0.000 2.341 118 L HA -0.057 4.279 4.340 -0.006 0.000 0.214 118 L C 1.982 178.878 176.870 0.043 0.000 1.115 118 L CA 0.662 55.529 54.840 0.046 0.000 0.820 118 L CB -0.615 41.462 42.059 0.030 0.000 0.944 118 L HN 0.165 nan 8.230 nan 0.000 0.452 119 L N -0.504 120.727 121.223 0.014 0.000 2.291 119 L HA -0.067 4.270 4.340 -0.006 0.000 0.214 119 L C 2.612 179.477 176.870 -0.008 0.000 1.120 119 L CA 1.272 56.117 54.840 0.007 0.000 0.799 119 L CB -0.657 41.400 42.059 -0.003 0.000 0.925 119 L HN 0.237 nan 8.230 nan 0.000 0.446 120 R N -1.754 118.736 120.500 -0.016 0.000 2.115 120 R HA -0.130 4.206 4.340 -0.006 0.000 0.230 120 R C 2.031 178.290 176.300 -0.068 0.000 1.111 120 R CA 1.793 57.874 56.100 -0.033 0.000 0.976 120 R CB -0.061 30.223 30.300 -0.027 0.000 0.870 120 R HN 0.402 nan 8.270 nan 0.000 0.445 121 T N -1.547 112.952 114.554 -0.091 0.000 3.071 121 T HA 0.045 4.391 4.350 -0.006 0.000 0.239 121 T C -0.156 174.281 174.700 -0.439 0.000 0.997 121 T CA 0.258 62.203 62.100 -0.258 0.000 1.134 121 T CB 0.152 68.879 68.868 -0.236 0.000 0.928 121 T HN 0.407 nan 8.240 nan 0.000 0.453 122 H N 1.363 120.424 119.070 -0.016 0.000 2.336 122 H HA 0.372 4.922 4.556 -0.009 0.000 0.230 122 H C -2.027 173.294 175.328 -0.011 0.000 1.426 122 H CA -1.609 54.431 56.048 -0.013 0.000 1.359 122 H CB 1.330 31.082 29.762 -0.017 0.000 1.555 122 H HN 0.274 nan 8.280 nan 0.000 0.512 123 P HA -0.107 nan 4.420 nan 0.000 0.223 123 P C 1.004 178.326 177.300 0.038 0.000 1.151 123 P CA 0.809 63.930 63.100 0.034 0.000 0.787 123 P CB 0.710 32.415 31.700 0.009 0.000 0.788 124 N N 0.253 118.982 118.700 0.048 0.000 2.244 124 N HA -0.086 4.650 4.740 -0.006 0.000 0.183 124 N C 1.406 176.943 175.510 0.046 0.000 1.016 124 N CA 0.904 53.980 53.050 0.043 0.000 0.866 124 N CB -0.628 37.886 38.487 0.044 0.000 0.980 124 N HN 0.087 nan 8.380 nan 0.000 0.430 125 N N 0.225 118.959 118.700 0.058 0.000 2.207 125 N HA 0.049 4.786 4.740 -0.006 0.000 0.182 125 N C 0.197 175.724 175.510 0.027 0.000 1.020 125 N CA 0.249 53.323 53.050 0.039 0.000 0.858 125 N CB -0.006 38.493 38.487 0.020 0.000 0.991 125 N HN 0.219 nan 8.380 nan 0.000 0.427 126 I N 1.207 121.792 120.570 0.026 0.000 2.662 126 I HA -0.091 4.076 4.170 -0.006 0.000 0.285 126 I C 1.301 177.429 176.117 0.017 0.000 1.161 126 I CA 0.713 62.021 61.300 0.014 0.000 1.415 126 I CB 0.558 38.565 38.000 0.012 0.000 1.385 126 I HN 0.087 nan 8.210 nan 0.000 0.552 127 K N 5.272 125.682 120.400 0.016 0.000 2.477 127 K HA 0.383 4.700 4.320 -0.006 0.000 0.208 127 K C -0.838 175.772 176.600 0.017 0.000 1.117 127 K CA -0.236 56.064 56.287 0.023 0.000 1.039 127 K CB 0.791 33.315 32.500 0.040 0.000 0.937 127 K HN 0.460 nan 8.250 nan 0.000 0.570 128 L N -0.514 120.713 121.223 0.008 0.000 2.612 128 L HA 0.435 4.771 4.340 -0.006 0.000 0.256 128 L C -2.041 174.825 176.870 -0.006 0.000 0.949 128 L CA -0.245 54.596 54.840 0.002 0.000 0.867 128 L CB 2.305 44.365 42.059 0.002 0.000 1.417 128 L HN -0.136 nan 8.230 nan 0.000 0.414 129 S N 4.199 119.893 115.700 -0.009 0.000 2.668 129 S HA 0.761 5.227 4.470 -0.006 0.000 0.277 129 S C -1.375 173.215 174.600 -0.017 0.000 1.170 129 S CA -0.645 57.547 58.200 -0.013 0.000 0.994 129 S CB 0.723 63.916 63.200 -0.012 0.000 1.051 129 S HN 0.480 nan 8.310 nan 0.000 0.484 130 I N 5.066 125.623 120.570 -0.020 0.000 2.353 130 I HA 0.468 4.634 4.170 -0.006 0.000 0.293 130 I C 0.416 176.519 176.117 -0.022 0.000 0.992 130 I CA -0.521 60.765 61.300 -0.024 0.000 1.268 130 I CB 1.010 38.992 38.000 -0.031 0.000 1.387 130 I HN 0.625 nan 8.210 nan 0.000 0.478 131 N N 3.054 121.741 118.700 -0.022 0.000 2.619 131 N HA 0.425 5.162 4.740 -0.006 0.000 0.294 131 N C 0.399 175.898 175.510 -0.019 0.000 1.279 131 N CA -0.214 52.823 53.050 -0.020 0.000 0.867 131 N CB 1.740 40.216 38.487 -0.019 0.000 1.329 131 N HN 0.792 nan 8.380 nan 0.000 0.557 132 G N 0.472 109.262 108.800 -0.016 0.000 2.359 132 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.298 132 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.298 132 G C 0.325 175.218 174.900 -0.011 0.000 1.030 132 G CA -0.018 45.074 45.100 -0.012 0.000 1.149 132 G HN 0.410 nan 8.290 nan 0.000 0.512 133 I N 0.245 120.813 120.570 -0.004 0.000 3.523 133 I HA 0.182 4.349 4.170 -0.006 0.000 0.244 133 I C 2.804 178.935 176.117 0.022 0.000 1.110 133 I CA 1.529 62.829 61.300 -0.000 0.000 1.517 133 I CB -1.440 36.560 38.000 -0.001 0.000 1.505 133 I HN 0.303 nan 8.210 nan 0.000 0.460 134 G N 1.029 109.858 108.800 0.048 0.000 2.537 134 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.220 134 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.220 134 G C 1.691 176.658 174.900 0.111 0.000 1.111 134 G CA 0.967 46.125 45.100 0.097 0.000 0.748 134 G HN 0.331 nan 8.290 nan 0.000 0.564 135 K N -0.459 119.977 120.400 0.060 0.000 2.057 135 K HA -0.022 4.294 4.320 -0.006 0.000 0.206 135 K C 0.396 177.034 176.600 0.063 0.000 1.050 135 K CA 1.163 57.481 56.287 0.052 0.000 0.935 135 K CB 0.071 32.584 32.500 0.022 0.000 0.715 135 K HN 0.297 nan 8.250 nan 0.000 0.439 136 D N -1.842 118.572 120.400 0.022 0.000 2.621 136 D HA 0.394 5.030 4.640 -0.006 0.000 0.255 136 D C -1.380 174.802 176.300 -0.196 0.000 1.122 136 D CA -0.425 53.559 54.000 -0.027 0.000 1.096 136 D CB 1.420 42.185 40.800 -0.058 0.000 1.282 136 D HN 0.193 nan 8.370 nan 0.000 0.619 137 A N 0.934 123.525 122.820 -0.380 0.000 2.425 137 A HA 0.450 4.766 4.320 -0.006 0.000 0.249 137 A C -2.119 175.166 177.584 -0.498 0.000 1.084 137 A CA -0.821 50.681 52.037 -0.891 0.000 0.781 137 A CB -0.346 18.295 19.000 -0.599 0.000 1.019 137 A HN 0.371 nan 8.150 nan 0.000 0.490 138 P HA 0.220 nan 4.420 nan 0.000 0.268 138 P C -0.156 177.046 177.300 -0.164 0.000 1.208 138 P CA 0.306 63.257 63.100 -0.249 0.000 0.777 138 P CB 0.621 32.197 31.700 -0.206 0.000 0.875 139 T N -2.091 112.400 114.554 -0.106 0.000 2.896 139 T HA 0.322 4.668 4.350 -0.006 0.000 0.297 139 T C 0.515 175.207 174.700 -0.012 0.000 1.108 139 T CA -0.643 61.432 62.100 -0.042 0.000 1.004 139 T CB 1.021 69.870 68.868 -0.033 0.000 1.159 139 T HN 0.201 nan 8.240 nan 0.000 0.499 140 F N 0.993 120.890 119.950 -0.089 0.000 2.171 140 F HA -0.027 4.496 4.527 -0.006 0.000 0.300 140 F C 2.755 178.510 175.800 -0.076 0.000 1.090 140 F CA 1.869 59.816 58.000 -0.090 0.000 1.293 140 F CB -0.062 38.891 39.000 -0.078 0.000 1.013 140 F HN 0.840 nan 8.300 nan 0.000 0.486 141 Q N 0.384 120.235 119.800 0.086 0.000 2.077 141 Q HA -0.269 4.067 4.340 -0.006 0.000 0.206 141 Q C 2.074 178.011 176.000 -0.106 0.000 0.989 141 Q CA 2.253 58.060 55.803 0.007 0.000 0.853 141 Q CB -0.257 28.500 28.738 0.032 0.000 0.907 141 Q HN 0.571 nan 8.270 nan 0.000 0.418 142 E N -0.169 119.966 120.200 -0.108 0.000 2.012 142 E HA -0.198 4.148 4.350 -0.006 0.000 0.197 142 E C 2.174 178.659 176.600 -0.192 0.000 1.007 142 E CA 1.221 57.547 56.400 -0.124 0.000 0.816 142 E CB -0.250 29.387 29.700 -0.104 0.000 0.762 142 E HN 0.238 nan 8.360 nan 0.000 0.451 143 S N 0.062 115.603 115.700 -0.265 0.000 2.380 143 S HA -0.307 4.159 4.470 -0.006 0.000 0.229 143 S C 2.074 176.418 174.600 -0.427 0.000 1.050 143 S CA 1.646 59.632 58.200 -0.356 0.000 1.100 143 S CB -0.364 62.555 63.200 -0.468 0.000 0.984 143 S HN 0.413 nan 8.310 nan 0.000 0.434 144 A N 0.349 122.795 122.820 -0.623 0.000 1.940 144 A HA -0.062 4.254 4.320 -0.006 0.000 0.219 144 A C 2.172 179.602 177.584 -0.257 0.000 1.176 144 A CA 1.647 53.368 52.037 -0.525 0.000 0.631 144 A CB -0.690 17.986 19.000 -0.541 0.000 0.814 144 A HN 0.515 nan 8.150 nan 0.000 0.446 145 L N -0.630 120.478 121.223 -0.192 0.000 2.072 145 L HA -0.058 4.278 4.340 -0.006 0.000 0.205 145 L C 2.363 179.167 176.870 -0.111 0.000 1.079 145 L CA 1.179 55.949 54.840 -0.117 0.000 0.752 145 L CB -0.339 41.670 42.059 -0.082 0.000 0.906 145 L HN 0.385 nan 8.230 nan 0.000 0.436 146 I N -0.644 119.849 120.570 -0.128 0.000 2.264 146 I HA -0.322 3.845 4.170 -0.006 0.000 0.248 146 I C 2.647 178.694 176.117 -0.117 0.000 1.111 146 I CA 1.151 62.386 61.300 -0.109 0.000 1.382 146 I CB -0.620 37.312 38.000 -0.112 0.000 1.060 146 I HN 0.229 nan 8.210 nan 0.000 0.418 147 A N 0.514 123.235 122.820 -0.165 0.000 1.877 147 A HA -0.305 4.012 4.320 -0.006 0.000 0.216 147 A C 2.022 179.529 177.584 -0.129 0.000 1.186 147 A CA 2.377 54.310 52.037 -0.174 0.000 0.620 147 A CB -0.862 17.988 19.000 -0.250 0.000 0.822 147 A HN 0.434 nan 8.150 nan 0.000 0.443 148 D N -0.777 119.555 120.400 -0.114 0.000 2.123 148 D HA -0.143 4.493 4.640 -0.006 0.000 0.196 148 D C 1.908 178.181 176.300 -0.044 0.000 0.992 148 D CA 1.352 55.309 54.000 -0.071 0.000 0.833 148 D CB 0.105 40.871 40.800 -0.057 0.000 0.954 148 D HN 0.186 nan 8.370 nan 0.000 0.455 149 K N -0.121 120.251 120.400 -0.046 0.000 2.155 149 K HA -0.065 4.251 4.320 -0.006 0.000 0.203 149 K C 1.993 178.585 176.600 -0.014 0.000 1.052 149 K CA 0.254 56.526 56.287 -0.026 0.000 0.948 149 K CB -0.367 32.116 32.500 -0.029 0.000 0.728 149 K HN 0.225 nan 8.250 nan 0.000 0.448 150 L N 1.059 122.265 121.223 -0.028 0.000 2.046 150 L HA -0.119 4.217 4.340 -0.006 0.000 0.208 150 L C 2.228 179.118 176.870 0.033 0.000 1.077 150 L CA 1.397 56.233 54.840 -0.007 0.000 0.747 150 L CB -0.752 41.284 42.059 -0.038 0.000 0.896 150 L HN 0.052 nan 8.230 nan 0.000 0.432 151 L N -2.223 119.009 121.223 0.015 0.000 2.027 151 L HA -0.164 4.172 4.340 -0.006 0.000 0.206 151 L C 2.420 179.325 176.870 0.058 0.000 1.074 151 L CA 1.105 55.976 54.840 0.053 0.000 0.745 151 L CB -0.869 41.201 42.059 0.018 0.000 0.898 151 L HN 0.131 nan 8.230 nan 0.000 0.433 152 S N -0.290 115.428 115.700 0.031 0.000 2.355 152 S HA -0.168 4.298 4.470 -0.006 0.000 0.210 152 S C 1.793 176.415 174.600 0.036 0.000 1.035 152 S CA 1.327 59.544 58.200 0.029 0.000 1.011 152 S CB -0.480 62.728 63.200 0.013 0.000 1.000 152 S HN 0.190 nan 8.310 nan 0.000 0.423 153 V N 1.311 121.242 119.914 0.029 0.000 3.041 153 V HA 0.066 4.183 4.120 -0.006 0.000 0.260 153 V C 1.373 177.499 176.094 0.052 0.000 1.105 153 V CA 1.197 63.517 62.300 0.032 0.000 1.125 153 V CB -0.287 31.548 31.823 0.019 0.000 0.730 153 V HN 0.383 nan 8.190 nan 0.000 0.479 154 M N -0.889 118.754 119.600 0.072 0.000 2.367 154 M HA 0.273 4.749 4.480 -0.006 0.000 0.256 154 M C 0.713 177.129 176.300 0.194 0.000 1.091 154 M CA 0.262 55.634 55.300 0.120 0.000 1.049 154 M CB -0.039 32.620 32.600 0.098 0.000 1.406 154 M HN 0.243 nan 8.290 nan 0.000 0.498 155 K N -0.157 120.333 120.400 0.149 0.000 3.244 155 K HA -0.199 4.118 4.320 -0.006 0.000 0.270 155 K C 0.865 177.629 176.600 0.273 0.000 1.016 155 K CA 0.301 56.679 56.287 0.151 0.000 0.754 155 K CB -2.213 30.330 32.500 0.073 0.000 1.326 155 K HN 0.352 nan 8.250 nan 0.000 0.465 156 A N 0.706 123.708 122.820 0.302 0.000 1.908 156 A HA -0.103 4.213 4.320 -0.006 0.000 0.218 156 A C 2.220 180.070 177.584 0.444 0.000 1.181 156 A CA 1.861 54.141 52.037 0.405 0.000 0.627 156 A CB -0.403 18.766 19.000 0.282 0.000 0.818 156 A HN 0.681 nan 8.150 nan 0.000 0.445 157 G N -0.877 108.136 108.800 0.354 0.000 3.094 157 G HA2 0.137 4.094 3.960 -0.006 0.000 0.208 157 G HA3 0.137 4.094 3.960 -0.006 0.000 0.208 157 G C 1.025 175.963 174.900 0.063 0.000 1.189 157 G CA 1.398 46.620 45.100 0.202 0.000 0.856 157 G HN 0.737 nan 8.290 nan 0.000 0.510 158 T N -4.170 110.424 114.554 0.067 0.000 3.040 158 T HA 0.274 4.621 4.350 -0.006 0.000 0.266 158 T C 0.284 174.907 174.700 -0.129 0.000 1.005 158 T CA -0.543 61.516 62.100 -0.067 0.000 0.906 158 T CB -0.075 68.712 68.868 -0.135 0.000 1.082 158 T HN 0.106 nan 8.240 nan 0.000 0.531 159 Y N 2.516 122.814 120.300 -0.003 0.000 2.335 159 Y HA 0.346 4.893 4.550 -0.005 0.000 0.331 159 Y C -1.352 174.542 175.900 -0.011 0.000 1.094 159 Y CA -2.215 55.888 58.100 0.004 0.000 1.253 159 Y CB 1.210 39.685 38.460 0.025 0.000 1.203 159 Y HN 0.021 nan 8.280 nan 0.000 0.508 160 P HA -0.164 nan 4.420 nan 0.000 0.216 160 P C -0.377 176.993 177.300 0.117 0.000 1.150 160 P CA 1.502 64.657 63.100 0.092 0.000 0.837 160 P CB 0.347 32.093 31.700 0.077 0.000 0.786 161 K N -0.710 119.786 120.400 0.160 0.000 2.502 161 K HA 0.519 4.836 4.320 -0.006 0.000 0.257 161 K C -1.533 175.115 176.600 0.081 0.000 0.938 161 K CA -0.721 55.638 56.287 0.121 0.000 0.819 161 K CB 1.449 34.019 32.500 0.117 0.000 1.333 161 K HN -0.224 nan 8.250 nan 0.000 0.434 162 I N 2.003 122.581 120.570 0.014 0.000 2.498 162 I HA 0.300 4.466 4.170 -0.006 0.000 0.290 162 I C -0.771 175.294 176.117 -0.086 0.000 1.032 162 I CA -0.725 60.541 61.300 -0.057 0.000 1.073 162 I CB 2.293 40.276 38.000 -0.028 0.000 1.251 162 I HN 0.461 nan 8.210 nan 0.000 0.426 163 S N 6.135 121.790 115.700 -0.075 0.000 2.500 163 S HA 0.650 5.116 4.470 -0.006 0.000 0.301 163 S C -0.534 174.016 174.600 -0.083 0.000 1.092 163 S CA -0.571 57.560 58.200 -0.115 0.000 1.030 163 S CB 1.670 64.833 63.200 -0.063 0.000 1.031 163 S HN 0.273 nan 8.310 nan 0.000 0.483 164 I N 2.697 123.163 120.570 -0.172 0.000 2.441 164 I HA 0.504 4.671 4.170 -0.006 0.000 0.295 164 I C -1.058 174.966 176.117 -0.155 0.000 0.994 164 I CA -0.475 60.789 61.300 -0.061 0.000 1.144 164 I CB 1.074 39.048 38.000 -0.043 0.000 1.314 164 I HN 0.525 nan 8.210 nan 0.000 0.445 165 F N 6.322 126.292 119.950 0.033 0.000 2.518 165 F HA 0.556 5.078 4.527 -0.007 0.000 0.323 165 F C -0.193 175.687 175.800 0.135 0.000 1.129 165 F CA -0.500 57.506 58.000 0.010 0.000 0.920 165 F CB 1.624 40.586 39.000 -0.063 0.000 1.160 165 F HN 0.424 nan 8.300 nan 0.000 0.440 166 Y N 0.360 120.729 120.300 0.114 0.000 2.705 166 Y HA 0.526 5.075 4.550 -0.002 0.000 0.332 166 Y C -1.571 174.388 175.900 0.100 0.000 1.221 166 Y CA -1.701 56.448 58.100 0.082 0.000 1.059 166 Y CB 0.985 39.461 38.460 0.027 0.000 1.298 166 Y HN 0.356 nan 8.280 nan 0.000 0.459 167 N N 1.949 120.751 118.700 0.170 0.000 2.426 167 N HA 0.134 4.871 4.740 -0.006 0.000 0.275 167 N C -1.668 173.972 175.510 0.217 0.000 1.019 167 N CA -0.306 52.823 53.050 0.133 0.000 0.941 167 N CB 1.530 40.102 38.487 0.142 0.000 1.123 167 N HN 0.760 nan 8.380 nan 0.000 0.486 168 D N 2.551 123.006 120.400 0.091 0.000 2.316 168 D HA 0.172 4.808 4.640 -0.006 0.000 0.245 168 D C -2.242 174.169 176.300 0.186 0.000 1.171 168 D CA -1.923 52.198 54.000 0.201 0.000 0.856 168 D CB 0.946 41.801 40.800 0.092 0.000 1.090 168 D HN 0.224 nan 8.370 nan 0.000 0.476 169 P HA -0.009 nan 4.420 nan 0.000 0.263 169 P C 0.985 178.350 177.300 0.109 0.000 1.601 169 P CA -0.240 62.945 63.100 0.142 0.000 1.161 169 P CB 0.756 32.512 31.700 0.093 0.000 1.730 170 V N 2.345 122.320 119.914 0.102 0.000 2.233 170 V HA -0.187 3.929 4.120 -0.006 0.000 0.247 170 V C 1.722 177.847 176.094 0.052 0.000 1.050 170 V CA 2.502 64.839 62.300 0.062 0.000 1.010 170 V CB -0.948 30.896 31.823 0.035 0.000 0.637 170 V HN 0.601 nan 8.190 nan 0.000 0.444 171 S N -1.568 114.165 115.700 0.055 0.000 2.795 171 S HA 0.344 4.811 4.470 -0.006 0.000 0.308 171 S C 1.099 175.726 174.600 0.046 0.000 1.098 171 S CA 0.266 58.491 58.200 0.042 0.000 0.934 171 S CB 1.283 64.500 63.200 0.030 0.000 1.300 171 S HN 0.216 nan 8.310 nan 0.000 0.566 172 S N -1.118 114.602 115.700 0.033 0.000 2.501 172 S HA 0.224 4.690 4.470 -0.006 0.000 0.220 172 S C 1.272 175.891 174.600 0.032 0.000 0.997 172 S CA 0.117 58.333 58.200 0.026 0.000 0.919 172 S CB -0.705 62.504 63.200 0.016 0.000 0.778 172 S HN 0.588 nan 8.310 nan 0.000 0.523 173 L N -0.022 121.223 121.223 0.037 0.000 2.537 173 L HA 0.450 4.786 4.340 -0.006 0.000 0.224 173 L C 0.503 177.407 176.870 0.057 0.000 1.065 173 L CA 0.165 55.027 54.840 0.037 0.000 0.860 173 L CB 0.738 42.810 42.059 0.021 0.000 1.086 173 L HN 0.251 nan 8.230 nan 0.000 0.482 174 S N -1.589 114.149 115.700 0.065 0.000 2.627 174 S HA 0.625 5.091 4.470 -0.006 0.000 0.283 174 S C -1.202 173.481 174.600 0.138 0.000 1.127 174 S CA -0.637 57.602 58.200 0.065 0.000 0.863 174 S CB 1.421 64.604 63.200 -0.029 0.000 1.121 174 S HN 0.107 nan 8.310 nan 0.000 0.479 175 F N 0.713 120.653 119.950 -0.018 0.000 2.650 175 F HA 0.941 5.468 4.527 0.001 0.000 0.320 175 F C -0.945 174.842 175.800 -0.022 0.000 1.091 175 F CA -0.883 57.107 58.000 -0.017 0.000 0.962 175 F CB 1.513 40.501 39.000 -0.020 0.000 1.363 175 F HN 0.494 nan 8.300 nan 0.000 0.482 176 E N 2.157 122.405 120.200 0.080 0.000 2.317 176 E HA 0.441 4.788 4.350 -0.006 0.000 0.270 176 E C -3.028 173.594 176.600 0.037 0.000 0.899 176 E CA -2.653 53.712 56.400 -0.057 0.000 0.814 176 E CB 1.923 31.590 29.700 -0.055 0.000 1.296 176 E HN 0.339 nan 8.360 nan 0.000 0.404 177 P HA 0.118 nan 4.420 nan 0.000 0.265 177 P C -0.640 176.611 177.300 -0.082 0.000 1.222 177 P CA 0.064 63.187 63.100 0.039 0.000 0.767 177 P CB 1.114 32.873 31.700 0.098 0.000 0.801 178 S N 1.741 117.264 115.700 -0.294 0.000 2.751 178 S HA 0.550 5.016 4.470 -0.006 0.000 0.310 178 S C -0.552 173.710 174.600 -0.563 0.000 1.128 178 S CA -0.659 57.303 58.200 -0.398 0.000 0.931 178 S CB 1.863 64.797 63.200 -0.444 0.000 1.177 178 S HN 0.528 nan 8.310 nan 0.000 0.530 179 E N 0.985 120.851 120.200 -0.556 0.000 2.331 179 E HA 0.520 4.866 4.350 -0.006 0.000 0.275 179 E C -1.768 174.556 176.600 -0.459 0.000 0.895 179 E CA -0.753 55.151 56.400 -0.828 0.000 0.753 179 E CB 1.331 30.335 29.700 -1.161 0.000 1.216 179 E HN 0.618 nan 8.360 nan 0.000 0.434 180 K N 2.891 123.065 120.400 -0.376 0.000 2.502 180 K HA 0.616 4.932 4.320 -0.006 0.000 0.257 180 K C -2.951 173.485 176.600 -0.274 0.000 0.938 180 K CA -1.963 54.192 56.287 -0.219 0.000 0.819 180 K CB 2.491 34.956 32.500 -0.058 0.000 1.333 180 K HN 0.184 nan 8.250 nan 0.000 0.434 181 P HA 0.337 nan 4.420 nan 0.000 0.284 181 P C -0.673 176.251 177.300 -0.626 0.000 1.258 181 P CA -0.603 62.238 63.100 -0.432 0.000 0.824 181 P CB 0.874 32.295 31.700 -0.466 0.000 1.038 182 I N 2.318 122.560 120.570 -0.547 0.000 2.418 182 I HA 0.307 4.473 4.170 -0.006 0.000 0.287 182 I C -0.297 175.560 176.117 -0.434 0.000 1.008 182 I CA -0.618 60.404 61.300 -0.463 0.000 1.104 182 I CB 1.016 38.943 38.000 -0.121 0.000 1.264 182 I HN 0.183 nan 8.210 nan 0.000 0.438 183 F N 5.193 125.101 119.950 -0.070 0.000 2.408 183 F HA 0.316 4.839 4.527 -0.006 0.000 0.344 183 F C 0.940 176.652 175.800 -0.147 0.000 1.112 183 F CA -0.947 57.004 58.000 -0.083 0.000 1.096 183 F CB 0.390 39.349 39.000 -0.069 0.000 1.129 183 F HN 0.498 nan 8.300 nan 0.000 0.486 184 N N 1.731 120.293 118.700 -0.230 0.000 2.322 184 N HA 0.308 5.044 4.740 -0.006 0.000 0.270 184 N C 0.961 176.188 175.510 -0.471 0.000 1.286 184 N CA 0.005 52.504 53.050 -0.919 0.000 0.948 184 N CB -0.068 37.940 38.487 -0.798 0.000 1.164 184 N HN 0.574 nan 8.380 nan 0.000 0.551 185 A N -0.288 122.240 122.820 -0.486 0.000 1.883 185 A HA -0.216 4.100 4.320 -0.006 0.000 0.217 185 A C 2.124 179.648 177.584 -0.100 0.000 1.186 185 A CA 2.027 53.995 52.037 -0.115 0.000 0.624 185 A CB -0.936 18.055 19.000 -0.014 0.000 0.822 185 A HN 0.822 nan 8.150 nan 0.000 0.444 186 K N -0.947 119.380 120.400 -0.122 0.000 2.002 186 K HA -0.126 4.190 4.320 -0.006 0.000 0.209 186 K C 2.028 178.556 176.600 -0.122 0.000 1.048 186 K CA 1.877 58.100 56.287 -0.106 0.000 0.930 186 K CB -0.369 32.081 32.500 -0.084 0.000 0.714 186 K HN 0.486 nan 8.250 nan 0.000 0.438 187 T N 1.402 115.895 114.554 -0.102 0.000 2.803 187 T HA -0.143 4.203 4.350 -0.006 0.000 0.269 187 T C 1.798 176.428 174.700 -0.117 0.000 1.052 187 T CA 1.444 63.490 62.100 -0.089 0.000 1.136 187 T CB -0.207 68.655 68.868 -0.010 0.000 0.864 187 T HN 0.200 nan 8.240 nan 0.000 0.467 188 I N 0.816 121.344 120.570 -0.069 0.000 2.315 188 I HA -0.125 4.041 4.170 -0.006 0.000 0.248 188 I C 2.659 178.486 176.117 -0.484 0.000 1.117 188 I CA 1.230 62.489 61.300 -0.070 0.000 1.404 188 I CB -0.319 37.758 38.000 0.128 0.000 1.071 188 I HN 0.322 nan 8.210 nan 0.000 0.419 189 E N 0.555 120.431 120.200 -0.540 0.000 2.015 189 E HA -0.263 4.083 4.350 -0.006 0.000 0.191 189 E C 1.867 178.193 176.600 -0.457 0.000 0.991 189 E CA 1.080 57.016 56.400 -0.774 0.000 0.802 189 E CB -0.169 29.307 29.700 -0.373 0.000 0.759 189 E HN 0.431 nan 8.360 nan 0.000 0.447 190 Q N 1.160 120.820 119.800 -0.234 0.000 2.491 190 Q HA -0.003 4.333 4.340 -0.006 0.000 0.214 190 Q C -0.269 175.676 176.000 -0.092 0.000 0.970 190 Q CA 0.000 55.731 55.803 -0.119 0.000 0.960 190 Q CB 0.075 28.760 28.738 -0.087 0.000 0.996 190 Q HN 0.101 nan 8.270 nan 0.000 0.524 191 S N -0.359 115.274 115.700 -0.112 0.000 2.562 191 S HA 0.087 4.553 4.470 -0.006 0.000 0.281 191 S C -1.863 172.761 174.600 0.040 0.000 1.333 191 S CA -1.189 56.978 58.200 -0.054 0.000 1.052 191 S CB 0.845 64.010 63.200 -0.058 0.000 0.884 191 S HN 0.002 nan 8.310 nan 0.000 0.506 192 P HA -0.052 nan 4.420 nan 0.000 0.213 192 P C 0.915 178.263 177.300 0.079 0.000 1.170 192 P CA 1.153 64.275 63.100 0.037 0.000 0.902 192 P CB -0.048 31.657 31.700 0.008 0.000 0.789 193 S N -1.854 113.895 115.700 0.081 0.000 2.660 193 S HA 0.108 4.574 4.470 -0.006 0.000 0.227 193 S C 1.083 175.798 174.600 0.191 0.000 0.948 193 S CA -0.430 57.820 58.200 0.083 0.000 0.948 193 S CB -1.191 62.027 63.200 0.029 0.000 0.779 193 S HN 0.068 nan 8.310 nan 0.000 0.487 194 F N 2.878 122.887 119.950 0.099 0.000 2.202 194 F HA -0.047 4.476 4.527 -0.006 0.000 0.301 194 F C 2.111 178.066 175.800 0.257 0.000 1.082 194 F CA 1.295 59.411 58.000 0.194 0.000 1.313 194 F CB -0.674 38.388 39.000 0.104 0.000 1.024 194 F HN 0.314 nan 8.300 nan 0.000 0.495 195 G N 0.229 109.115 108.800 0.143 0.000 2.432 195 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.219 195 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.219 195 G C 1.733 176.599 174.900 -0.057 0.000 1.135 195 G CA 0.552 45.666 45.100 0.023 0.000 0.767 195 G HN 0.326 nan 8.290 nan 0.000 0.550 196 K N -0.567 119.775 120.400 -0.098 0.000 2.218 196 K HA -0.077 4.240 4.320 -0.006 0.000 0.205 196 K C -0.090 176.261 176.600 -0.415 0.000 1.046 196 K CA 0.457 56.570 56.287 -0.290 0.000 0.933 196 K CB -0.157 32.078 32.500 -0.442 0.000 0.728 196 K HN 0.368 nan 8.250 nan 0.000 0.454 197 F N 0.838 120.700 119.950 -0.146 0.000 2.404 197 F HA 0.140 4.663 4.527 -0.006 0.000 0.339 197 F C 0.857 176.546 175.800 -0.184 0.000 1.105 197 F CA -0.805 57.109 58.000 -0.144 0.000 1.087 197 F CB 1.132 40.054 39.000 -0.129 0.000 1.143 197 F HN -0.144 nan 8.300 nan 0.000 0.491 198 E N 3.418 123.646 120.200 0.046 0.000 2.392 198 E HA 0.300 4.646 4.350 -0.006 0.000 0.307 198 E C 0.149 176.743 176.600 -0.009 0.000 1.505 198 E CA -0.351 56.047 56.400 -0.003 0.000 1.716 198 E CB -0.254 29.441 29.700 -0.008 0.000 1.450 198 E HN 0.658 nan 8.360 nan 0.000 0.484 199 I N 1.084 121.625 120.570 -0.049 0.000 2.668 199 I HA 0.112 4.279 4.170 -0.006 0.000 0.285 199 I C 0.571 176.679 176.117 -0.016 0.000 1.168 199 I CA 0.731 61.995 61.300 -0.060 0.000 1.424 199 I CB -0.583 37.348 38.000 -0.115 0.000 1.377 199 I HN 0.489 nan 8.210 nan 0.000 0.560 200 D N 3.107 123.503 120.400 -0.006 0.000 2.382 200 D HA 0.331 4.968 4.640 -0.006 0.000 0.259 200 D C 1.280 177.600 176.300 0.033 0.000 1.224 200 D CA 0.407 54.412 54.000 0.009 0.000 0.894 200 D CB 0.623 41.423 40.800 -0.000 0.000 1.127 200 D HN 1.062 nan 8.370 nan 0.000 0.487 201 T N 1.128 115.708 114.554 0.044 0.000 3.077 201 T HA -0.114 4.232 4.350 -0.006 0.000 0.269 201 T C 1.308 176.041 174.700 0.055 0.000 1.146 201 T CA 1.753 63.894 62.100 0.067 0.000 1.091 201 T CB -0.488 68.420 68.868 0.067 0.000 0.892 201 T HN 0.689 nan 8.240 nan 0.000 0.533 202 D N 2.295 122.718 120.400 0.037 0.000 2.096 202 D HA 0.073 4.710 4.640 -0.006 0.000 0.200 202 D C 1.161 177.481 176.300 0.033 0.000 0.980 202 D CA 0.987 55.005 54.000 0.029 0.000 0.860 202 D CB -1.100 39.710 40.800 0.018 0.000 1.005 202 D HN 0.452 nan 8.370 nan 0.000 0.449 203 A N 0.148 122.985 122.820 0.028 0.000 2.445 203 A HA 0.264 4.580 4.320 -0.006 0.000 0.242 203 A C -0.170 177.443 177.584 0.049 0.000 1.075 203 A CA -0.343 51.712 52.037 0.030 0.000 0.777 203 A CB -0.491 18.519 19.000 0.017 0.000 1.013 203 A HN 0.460 nan 8.150 nan 0.000 0.493 204 N N 2.120 120.853 118.700 0.054 0.000 2.498 204 N HA 0.231 4.968 4.740 -0.006 0.000 0.277 204 N C 0.429 175.987 175.510 0.080 0.000 1.208 204 N CA -0.421 52.673 53.050 0.073 0.000 1.029 204 N CB 0.719 39.249 38.487 0.071 0.000 1.403 204 N HN 0.236 nan 8.380 nan 0.000 0.500 205 V N 2.503 122.470 119.914 0.088 0.000 2.407 205 V HA -0.134 3.982 4.120 -0.006 0.000 0.248 205 V C -0.540 175.626 176.094 0.120 0.000 1.055 205 V CA 1.449 63.794 62.300 0.075 0.000 1.049 205 V CB -0.974 30.885 31.823 0.061 0.000 0.662 205 V HN 0.578 nan 8.190 nan 0.000 0.455 206 P HA -0.148 nan 4.420 nan 0.000 0.218 206 P C 1.733 179.151 177.300 0.196 0.000 1.149 206 P CA 1.251 64.443 63.100 0.153 0.000 0.817 206 P CB -0.106 31.622 31.700 0.047 0.000 0.785 207 R N 0.380 120.982 120.500 0.170 0.000 2.055 207 R HA -0.117 4.219 4.340 -0.006 0.000 0.228 207 R C 1.499 177.943 176.300 0.240 0.000 1.143 207 R CA 1.877 58.111 56.100 0.223 0.000 0.945 207 R CB -1.032 29.360 30.300 0.154 0.000 0.841 207 R HN 0.025 nan 8.270 nan 0.000 0.429 208 D N 1.006 121.497 120.400 0.152 0.000 2.149 208 D HA -0.165 4.471 4.640 -0.006 0.000 0.198 208 D C 1.806 178.197 176.300 0.153 0.000 0.990 208 D CA 0.814 54.884 54.000 0.116 0.000 0.839 208 D CB -0.190 40.644 40.800 0.056 0.000 0.948 208 D HN 0.171 nan 8.370 nan 0.000 0.460 209 L N -0.017 121.309 121.223 0.171 0.000 2.141 209 L HA -0.048 4.288 4.340 -0.006 0.000 0.209 209 L C 1.913 179.006 176.870 0.372 0.000 1.094 209 L CA 1.203 56.176 54.840 0.221 0.000 0.763 209 L CB -0.660 41.473 42.059 0.123 0.000 0.908 209 L HN -0.042 nan 8.230 nan 0.000 0.437 210 F N 0.817 120.900 119.950 0.221 0.000 2.060 210 F HA -0.163 4.360 4.527 -0.007 0.000 0.295 210 F C 2.234 178.124 175.800 0.149 0.000 1.120 210 F CA 2.029 60.148 58.000 0.198 0.000 1.205 210 F CB -0.656 38.437 39.000 0.155 0.000 0.986 210 F HN 0.224 nan 8.300 nan 0.000 0.470 211 E N -0.945 119.067 120.200 -0.313 0.000 2.070 211 E HA -0.311 4.035 4.350 -0.006 0.000 0.197 211 E C 2.127 178.649 176.600 -0.130 0.000 1.004 211 E CA 1.887 58.058 56.400 -0.382 0.000 0.805 211 E CB -0.743 28.875 29.700 -0.136 0.000 0.744 211 E HN 0.645 nan 8.360 nan 0.000 0.451 212 Y N 1.627 121.895 120.300 -0.053 0.000 2.181 212 Y HA -0.216 4.331 4.550 -0.005 0.000 0.288 212 Y C 2.401 178.337 175.900 0.059 0.000 1.146 212 Y CA 1.865 59.992 58.100 0.045 0.000 1.164 212 Y CB -0.346 38.151 38.460 0.062 0.000 0.982 212 Y HN -0.095 nan 8.280 nan 0.000 0.515 213 T N 1.216 115.823 114.554 0.089 0.000 2.737 213 T HA -0.178 4.169 4.350 -0.006 0.000 0.265 213 T C 1.801 176.433 174.700 -0.114 0.000 1.038 213 T CA 1.365 63.486 62.100 0.034 0.000 1.144 213 T CB -0.689 68.336 68.868 0.261 0.000 0.866 213 T HN 0.322 nan 8.240 nan 0.000 0.434 214 L N 1.678 122.790 121.223 -0.184 0.000 1.990 214 L HA -0.111 4.225 4.340 -0.006 0.000 0.213 214 L C 2.597 179.316 176.870 -0.252 0.000 1.072 214 L CA 2.240 56.937 54.840 -0.238 0.000 0.755 214 L CB -1.075 40.739 42.059 -0.408 0.000 0.889 214 L HN 0.237 nan 8.230 nan 0.000 0.432 215 A N -0.871 121.767 122.820 -0.303 0.000 1.902 215 A HA -0.275 4.041 4.320 -0.006 0.000 0.217 215 A C 2.308 179.669 177.584 -0.372 0.000 1.181 215 A CA 1.994 53.783 52.037 -0.413 0.000 0.623 215 A CB -1.054 17.614 19.000 -0.553 0.000 0.818 215 A HN 0.710 nan 8.150 nan 0.000 0.443 216 N N -1.251 117.291 118.700 -0.263 0.000 2.188 216 N HA -0.140 4.596 4.740 -0.006 0.000 0.184 216 N C 1.618 177.050 175.510 -0.130 0.000 1.018 216 N CA 1.078 54.038 53.050 -0.150 0.000 0.858 216 N CB -0.040 38.232 38.487 -0.357 0.000 0.989 216 N HN 0.484 nan 8.380 nan 0.000 0.426 217 Q N -0.285 119.423 119.800 -0.154 0.000 2.384 217 Q HA 0.130 4.467 4.340 -0.006 0.000 0.207 217 Q C 1.794 177.682 176.000 -0.186 0.000 0.904 217 Q CA -0.041 55.673 55.803 -0.149 0.000 0.933 217 Q CB 0.411 29.070 28.738 -0.132 0.000 1.077 217 Q HN 0.501 nan 8.270 nan 0.000 0.522 218 M N 0.282 119.769 119.600 -0.188 0.000 2.132 218 M HA -0.164 4.312 4.480 -0.006 0.000 0.263 218 M C 2.132 178.318 176.300 -0.190 0.000 1.065 218 M CA 1.169 56.358 55.300 -0.185 0.000 1.122 218 M CB -0.295 32.193 32.600 -0.187 0.000 1.365 218 M HN 0.178 nan 8.290 nan 0.000 0.411 219 L N 0.099 121.213 121.223 -0.182 0.000 2.131 219 L HA -0.131 4.206 4.340 -0.006 0.000 0.210 219 L C 2.101 178.888 176.870 -0.139 0.000 1.092 219 L CA 1.788 56.544 54.840 -0.141 0.000 0.759 219 L CB -0.699 41.314 42.059 -0.077 0.000 0.903 219 L HN 0.193 nan 8.230 nan 0.000 0.435 220 T N -0.187 114.268 114.554 -0.164 0.000 2.777 220 T HA -0.063 4.283 4.350 -0.006 0.000 0.266 220 T C 1.958 176.458 174.700 -0.332 0.000 1.040 220 T CA 1.191 63.177 62.100 -0.189 0.000 1.141 220 T CB -0.543 68.221 68.868 -0.173 0.000 0.868 220 T HN 0.523 nan 8.240 nan 0.000 0.444 221 A N 1.846 124.371 122.820 -0.492 0.000 1.877 221 A HA -0.068 4.248 4.320 -0.006 0.000 0.216 221 A C 2.389 179.765 177.584 -0.345 0.000 1.186 221 A CA 1.539 53.085 52.037 -0.818 0.000 0.620 221 A CB -0.728 17.868 19.000 -0.673 0.000 0.822 221 A HN 0.419 nan 8.150 nan 0.000 0.443 222 M N -0.596 118.890 119.600 -0.190 0.000 2.080 222 M HA -0.191 4.286 4.480 -0.006 0.000 0.260 222 M C 2.600 178.885 176.300 -0.025 0.000 1.068 222 M CA 1.634 56.888 55.300 -0.077 0.000 1.109 222 M CB -0.643 31.903 32.600 -0.090 0.000 1.342 222 M HN 0.494 nan 8.290 nan 0.000 0.405 223 A N -0.031 122.751 122.820 -0.063 0.000 1.940 223 A HA -0.223 4.094 4.320 -0.006 0.000 0.219 223 A C 1.997 179.629 177.584 0.079 0.000 1.176 223 A CA 1.714 53.749 52.037 -0.003 0.000 0.631 223 A CB -0.681 18.296 19.000 -0.038 0.000 0.814 223 A HN 0.597 nan 8.150 nan 0.000 0.446 224 Q N -1.106 118.694 119.800 0.001 0.000 2.020 224 Q HA -0.028 4.308 4.340 -0.006 0.000 0.198 224 Q C 2.349 178.416 176.000 0.113 0.000 0.974 224 Q CA 1.007 56.843 55.803 0.055 0.000 0.829 224 Q CB -0.478 28.274 28.738 0.025 0.000 0.894 224 Q HN 0.653 nan 8.270 nan 0.000 0.433 225 G N 0.398 109.275 108.800 0.129 0.000 2.469 225 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.219 225 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.219 225 G C 1.221 176.154 174.900 0.055 0.000 1.150 225 G CA 1.138 46.311 45.100 0.122 0.000 0.763 225 G HN 0.406 nan 8.290 nan 0.000 0.561 226 Y N 2.060 122.344 120.300 -0.027 0.000 2.081 226 Y HA -0.109 4.438 4.550 -0.005 0.000 0.280 226 Y C 2.928 178.802 175.900 -0.043 0.000 1.163 226 Y CA 1.904 59.982 58.100 -0.037 0.000 1.135 226 Y CB -0.577 37.865 38.460 -0.031 0.000 0.970 226 Y HN 0.261 nan 8.280 nan 0.000 0.498 227 A N 0.813 123.610 122.820 -0.038 0.000 1.883 227 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 227 A C 2.466 179.951 177.584 -0.166 0.000 1.186 227 A CA 2.335 54.296 52.037 -0.127 0.000 0.624 227 A CB -1.680 17.342 19.000 0.037 0.000 0.822 227 A HN 0.703 nan 8.150 nan 0.000 0.444 228 A N -0.579 122.175 122.820 -0.109 0.000 1.908 228 A HA -0.216 4.100 4.320 -0.006 0.000 0.218 228 A C 2.042 179.459 177.584 -0.279 0.000 1.181 228 A CA 1.909 53.861 52.037 -0.142 0.000 0.627 228 A CB -0.589 18.339 19.000 -0.120 0.000 0.818 228 A HN 0.694 nan 8.150 nan 0.000 0.445 229 E N -0.296 119.709 120.200 -0.323 0.000 2.038 229 E HA -0.196 4.151 4.350 -0.006 0.000 0.195 229 E C 1.872 178.300 176.600 -0.286 0.000 1.000 229 E CA 1.431 57.625 56.400 -0.343 0.000 0.803 229 E CB -0.177 29.351 29.700 -0.287 0.000 0.750 229 E HN 0.480 nan 8.360 nan 0.000 0.448 230 I N 1.062 121.430 120.570 -0.336 0.000 2.194 230 I HA -0.272 3.894 4.170 -0.006 0.000 0.246 230 I C 2.494 178.508 176.117 -0.172 0.000 1.093 230 I CA 1.237 62.367 61.300 -0.282 0.000 1.355 230 I CB -1.401 36.379 38.000 -0.368 0.000 1.046 230 I HN 0.092 nan 8.210 nan 0.000 0.413 231 S N 0.322 115.933 115.700 -0.148 0.000 2.383 231 S HA -0.047 4.420 4.470 -0.006 0.000 0.227 231 S C 2.173 176.734 174.600 -0.066 0.000 1.026 231 S CA 1.153 59.305 58.200 -0.081 0.000 0.981 231 S CB -0.118 63.057 63.200 -0.042 0.000 0.818 231 S HN 0.558 nan 8.310 nan 0.000 0.472 232 A N 1.364 124.115 122.820 -0.113 0.000 1.898 232 A HA -0.056 4.261 4.320 -0.006 0.000 0.216 232 A C 2.042 179.579 177.584 -0.078 0.000 1.181 232 A CA 1.415 53.397 52.037 -0.093 0.000 0.620 232 A CB -0.452 18.423 19.000 -0.209 0.000 0.819 232 A HN 0.441 nan 8.150 nan 0.000 0.442 233 R N -0.734 119.704 120.500 -0.103 0.000 2.115 233 R HA -0.118 4.218 4.340 -0.006 0.000 0.226 233 R C 2.611 178.880 176.300 -0.051 0.000 1.100 233 R CA 1.449 57.505 56.100 -0.073 0.000 0.980 233 R CB -0.288 29.962 30.300 -0.083 0.000 0.875 233 R HN 0.489 nan 8.270 nan 0.000 0.445 234 R N 0.894 121.361 120.500 -0.054 0.000 2.073 234 R HA -0.140 4.196 4.340 -0.006 0.000 0.234 234 R C 1.737 178.025 176.300 -0.021 0.000 1.134 234 R CA 1.897 57.976 56.100 -0.036 0.000 0.952 234 R CB -1.856 28.422 30.300 -0.036 0.000 0.850 234 R HN 0.411 nan 8.270 nan 0.000 0.433 235 N N 0.039 118.729 118.700 -0.016 0.000 2.216 235 N HA 0.035 4.771 4.740 -0.006 0.000 0.183 235 N C 1.938 177.447 175.510 -0.000 0.000 1.017 235 N CA 1.740 54.789 53.050 -0.002 0.000 0.861 235 N CB -0.217 38.277 38.487 0.012 0.000 0.986 235 N HN 0.493 nan 8.380 nan 0.000 0.428 236 A N 0.335 123.152 122.820 -0.005 0.000 1.902 236 A HA -0.063 4.253 4.320 -0.006 0.000 0.217 236 A C 1.981 179.563 177.584 -0.004 0.000 1.181 236 A CA 1.328 53.364 52.037 -0.002 0.000 0.623 236 A CB -0.437 18.558 19.000 -0.007 0.000 0.818 236 A HN 0.282 nan 8.150 nan 0.000 0.443 237 M N -0.311 119.283 119.600 -0.010 0.000 2.394 237 M HA -0.034 4.442 4.480 -0.006 0.000 0.264 237 M C 1.477 177.773 176.300 -0.007 0.000 1.073 237 M CA 1.200 56.495 55.300 -0.009 0.000 1.111 237 M CB -1.358 31.234 32.600 -0.014 0.000 1.401 237 M HN 0.541 nan 8.290 nan 0.000 0.448 238 D N 0.667 121.064 120.400 -0.006 0.000 2.117 238 D HA -0.137 4.499 4.640 -0.006 0.000 0.198 238 D C 1.690 177.990 176.300 -0.000 0.000 0.982 238 D CA 1.226 55.224 54.000 -0.003 0.000 0.828 238 D CB 0.140 40.939 40.800 -0.002 0.000 0.967 238 D HN 0.204 nan 8.370 nan 0.000 0.464 239 N N 0.074 118.775 118.700 0.002 0.000 2.135 239 N HA -0.061 4.676 4.740 -0.006 0.000 0.186 239 N C 1.754 177.266 175.510 0.003 0.000 1.027 239 N CA 1.244 54.297 53.050 0.004 0.000 0.849 239 N CB -0.526 37.965 38.487 0.007 0.000 1.002 239 N HN 0.246 nan 8.380 nan 0.000 0.425 240 A N 1.139 123.960 122.820 0.001 0.000 1.865 240 A HA -0.169 4.147 4.320 -0.006 0.000 0.217 240 A C 2.344 179.927 177.584 -0.003 0.000 1.191 240 A CA 2.394 54.431 52.037 -0.001 0.000 0.623 240 A CB -0.908 18.090 19.000 -0.003 0.000 0.826 240 A HN 0.470 nan 8.150 nan 0.000 0.444 241 S N -1.308 114.390 115.700 -0.004 0.000 2.561 241 S HA 0.011 4.478 4.470 -0.006 0.000 0.225 241 S C 1.722 176.320 174.600 -0.002 0.000 0.977 241 S CA 1.161 59.358 58.200 -0.005 0.000 0.926 241 S CB -0.050 63.146 63.200 -0.007 0.000 0.769 241 S HN 0.540 nan 8.310 nan 0.000 0.533 242 K N 1.194 121.595 120.400 0.001 0.000 2.166 242 K HA 0.092 4.408 4.320 -0.006 0.000 0.201 242 K C 1.342 177.947 176.600 0.008 0.000 1.052 242 K CA 0.604 56.894 56.287 0.005 0.000 0.969 242 K CB -0.178 32.325 32.500 0.005 0.000 0.761 242 K HN 0.299 nan 8.250 nan 0.000 0.459 243 N N 1.492 120.197 118.700 0.009 0.000 2.084 243 N HA -0.157 4.579 4.740 -0.006 0.000 0.190 243 N C 1.753 177.271 175.510 0.014 0.000 1.030 243 N CA 1.488 54.546 53.050 0.013 0.000 0.849 243 N CB -0.481 38.013 38.487 0.012 0.000 1.012 243 N HN 0.183 nan 8.380 nan 0.000 0.423 244 A N 0.755 123.577 122.820 0.003 0.000 1.883 244 A HA -0.054 4.262 4.320 -0.006 0.000 0.217 244 A C 2.420 180.005 177.584 0.001 0.000 1.186 244 A CA 2.100 54.133 52.037 -0.005 0.000 0.624 244 A CB -1.355 17.635 19.000 -0.016 0.000 0.822 244 A HN 0.372 nan 8.150 nan 0.000 0.444 245 G N -0.460 108.342 108.800 0.004 0.000 2.469 245 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.219 245 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.219 245 G C 1.279 176.193 174.900 0.023 0.000 1.150 245 G CA 1.234 46.339 45.100 0.009 0.000 0.763 245 G HN 0.495 nan 8.290 nan 0.000 0.561 246 D N 0.175 120.591 120.400 0.027 0.000 2.117 246 D HA -0.054 4.582 4.640 -0.006 0.000 0.197 246 D C 2.660 178.999 176.300 0.066 0.000 0.987 246 D CA 0.680 54.703 54.000 0.039 0.000 0.829 246 D CB -0.165 40.655 40.800 0.033 0.000 0.961 246 D HN 0.270 nan 8.370 nan 0.000 0.460 247 M N 0.271 119.917 119.600 0.077 0.000 2.080 247 M HA -0.177 4.299 4.480 -0.006 0.000 0.260 247 M C 2.416 178.826 176.300 0.184 0.000 1.068 247 M CA 1.169 56.555 55.300 0.145 0.000 1.109 247 M CB -0.364 32.281 32.600 0.076 0.000 1.342 247 M HN 0.017 nan 8.290 nan 0.000 0.405 248 I N 0.455 121.076 120.570 0.085 0.000 2.151 248 I HA -0.370 3.796 4.170 -0.006 0.000 0.243 248 I C 2.189 178.365 176.117 0.099 0.000 1.080 248 I CA 1.257 62.599 61.300 0.070 0.000 1.339 248 I CB -0.715 37.295 38.000 0.016 0.000 1.039 248 I HN 0.360 nan 8.210 nan 0.000 0.409 249 N N 0.812 119.557 118.700 0.074 0.000 2.043 249 N HA -0.180 4.556 4.740 -0.006 0.000 0.193 249 N C 1.945 177.500 175.510 0.074 0.000 1.037 249 N CA 1.397 54.483 53.050 0.061 0.000 0.851 249 N CB -0.411 38.101 38.487 0.041 0.000 1.027 249 N HN 0.348 nan 8.380 nan 0.000 0.422 250 R N 0.034 120.583 120.500 0.083 0.000 2.097 250 R HA -0.151 4.185 4.340 -0.006 0.000 0.236 250 R C 2.212 178.529 176.300 0.029 0.000 1.135 250 R CA 1.546 57.670 56.100 0.040 0.000 0.934 250 R CB -0.624 29.693 30.300 0.029 0.000 0.846 250 R HN 0.359 nan 8.270 nan 0.000 0.431 251 Y N 0.582 120.899 120.300 0.029 0.000 2.333 251 Y HA -0.172 4.374 4.550 -0.007 0.000 0.290 251 Y C 2.663 178.608 175.900 0.075 0.000 1.144 251 Y CA 1.319 59.447 58.100 0.046 0.000 1.228 251 Y CB 0.051 38.530 38.460 0.032 0.000 0.985 251 Y HN 0.082 nan 8.280 nan 0.000 0.542 252 S N -0.036 115.775 115.700 0.186 0.000 2.423 252 S HA -0.148 4.318 4.470 -0.006 0.000 0.231 252 S C 1.900 176.593 174.600 0.154 0.000 1.014 252 S CA 1.250 59.538 58.200 0.146 0.000 0.965 252 S CB -0.377 62.869 63.200 0.076 0.000 0.785 252 S HN 0.394 nan 8.310 nan 0.000 0.495 253 I N 0.975 121.601 120.570 0.092 0.000 2.286 253 I HA -0.095 4.071 4.170 -0.006 0.000 0.245 253 I C 2.237 178.380 176.117 0.043 0.000 1.104 253 I CA 0.926 62.259 61.300 0.054 0.000 1.397 253 I CB -0.248 37.760 38.000 0.013 0.000 1.072 253 I HN 0.245 nan 8.210 nan 0.000 0.417 254 L N -0.135 121.101 121.223 0.022 0.000 2.109 254 L HA -0.230 4.107 4.340 -0.006 0.000 0.207 254 L C 2.699 179.607 176.870 0.064 0.000 1.086 254 L CA 1.700 56.532 54.840 -0.012 0.000 0.760 254 L CB -0.371 41.608 42.059 -0.134 0.000 0.910 254 L HN 0.308 nan 8.230 nan 0.000 0.437 255 Y N 1.181 121.500 120.300 0.032 0.000 2.114 255 Y HA -0.283 4.263 4.550 -0.006 0.000 0.284 255 Y C 2.411 178.326 175.900 0.024 0.000 1.143 255 Y CA 2.084 60.211 58.100 0.046 0.000 1.135 255 Y CB -0.271 38.229 38.460 0.066 0.000 0.980 255 Y HN 0.233 nan 8.280 nan 0.000 0.499 256 N N 0.531 119.278 118.700 0.079 0.000 2.223 256 N HA -0.174 4.562 4.740 -0.006 0.000 0.185 256 N C 1.986 177.441 175.510 -0.091 0.000 1.016 256 N CA 1.402 54.439 53.050 -0.021 0.000 0.863 256 N CB -0.460 38.087 38.487 0.099 0.000 0.983 256 N HN 0.472 nan 8.380 nan 0.000 0.429 257 R N 0.460 120.924 120.500 -0.060 0.000 2.062 257 R HA -0.031 4.305 4.340 -0.006 0.000 0.231 257 R C 1.687 177.930 176.300 -0.095 0.000 1.136 257 R CA 1.703 57.766 56.100 -0.062 0.000 0.948 257 R CB -0.318 29.957 30.300 -0.041 0.000 0.845 257 R HN 0.085 nan 8.270 nan 0.000 0.430 258 T N 0.953 115.438 114.554 -0.115 0.000 2.788 258 T HA -0.149 4.197 4.350 -0.006 0.000 0.268 258 T C 1.749 176.337 174.700 -0.188 0.000 1.044 258 T CA 1.327 63.352 62.100 -0.125 0.000 1.139 258 T CB -0.299 68.511 68.868 -0.097 0.000 0.867 258 T HN 0.313 nan 8.240 nan 0.000 0.454 259 R N 0.928 121.231 120.500 -0.329 0.000 2.112 259 R HA -0.194 4.142 4.340 -0.006 0.000 0.242 259 R C 2.527 178.724 176.300 -0.171 0.000 1.137 259 R CA 1.914 57.807 56.100 -0.345 0.000 0.944 259 R CB -0.187 29.815 30.300 -0.497 0.000 0.857 259 R HN 0.517 nan 8.270 nan 0.000 0.435 260 Q N -0.840 118.883 119.800 -0.130 0.000 2.049 260 Q HA -0.044 4.292 4.340 -0.006 0.000 0.198 260 Q C 2.126 178.090 176.000 -0.060 0.000 0.971 260 Q CA 1.362 57.120 55.803 -0.076 0.000 0.833 260 Q CB -0.078 28.627 28.738 -0.056 0.000 0.896 260 Q HN 0.430 nan 8.270 nan 0.000 0.434 261 A N 0.323 123.107 122.820 -0.061 0.000 2.019 261 A HA -0.122 4.194 4.320 -0.006 0.000 0.219 261 A C 2.235 179.793 177.584 -0.044 0.000 1.164 261 A CA 1.068 53.078 52.037 -0.046 0.000 0.644 261 A CB -0.481 18.494 19.000 -0.042 0.000 0.805 261 A HN 0.215 nan 8.150 nan 0.000 0.449 262 V N -0.118 119.762 119.914 -0.057 0.000 2.453 262 V HA -0.198 3.918 4.120 -0.006 0.000 0.247 262 V C 2.346 178.417 176.094 -0.039 0.000 1.048 262 V CA 1.812 64.083 62.300 -0.048 0.000 1.049 262 V CB -0.476 31.312 31.823 -0.058 0.000 0.672 262 V HN 0.596 nan 8.190 nan 0.000 0.457 263 I N -0.373 120.171 120.570 -0.043 0.000 2.163 263 I HA -0.211 3.955 4.170 -0.006 0.000 0.240 263 I C 2.535 178.637 176.117 -0.024 0.000 1.081 263 I CA 1.787 63.069 61.300 -0.031 0.000 1.353 263 I CB -0.859 37.123 38.000 -0.030 0.000 1.054 263 I HN 0.262 nan 8.210 nan 0.000 0.407 264 T N 1.129 115.667 114.554 -0.026 0.000 2.607 264 T HA -0.198 4.148 4.350 -0.006 0.000 0.267 264 T C 1.729 176.418 174.700 -0.017 0.000 1.049 264 T CA 1.983 64.071 62.100 -0.020 0.000 1.162 264 T CB -0.457 68.398 68.868 -0.021 0.000 0.863 264 T HN 0.286 nan 8.240 nan 0.000 0.424 265 N N 1.072 119.760 118.700 -0.019 0.000 2.104 265 N HA -0.082 4.654 4.740 -0.006 0.000 0.190 265 N C 1.901 177.403 175.510 -0.013 0.000 1.024 265 N CA 1.030 54.071 53.050 -0.016 0.000 0.853 265 N CB -0.372 38.104 38.487 -0.017 0.000 1.008 265 N HN 0.570 nan 8.380 nan 0.000 0.424 266 E N -0.019 120.173 120.200 -0.014 0.000 2.077 266 E HA -0.153 4.193 4.350 -0.006 0.000 0.193 266 E C 1.693 178.288 176.600 -0.009 0.000 0.989 266 E CA 0.606 56.999 56.400 -0.011 0.000 0.800 266 E CB -0.112 29.581 29.700 -0.011 0.000 0.746 266 E HN 0.133 nan 8.360 nan 0.000 0.452 267 L N 0.627 121.844 121.223 -0.010 0.000 2.072 267 L HA -0.113 4.223 4.340 -0.006 0.000 0.205 267 L C 2.271 179.137 176.870 -0.007 0.000 1.079 267 L CA 1.216 56.051 54.840 -0.008 0.000 0.752 267 L CB -0.498 41.556 42.059 -0.009 0.000 0.906 267 L HN -0.062 nan 8.230 nan 0.000 0.436 268 V N -0.201 119.708 119.914 -0.008 0.000 2.332 268 V HA -0.308 3.808 4.120 -0.006 0.000 0.248 268 V C 2.386 178.476 176.094 -0.006 0.000 1.055 268 V CA 2.008 64.303 62.300 -0.007 0.000 1.038 268 V CB -0.609 31.209 31.823 -0.008 0.000 0.651 268 V HN 0.471 nan 8.190 nan 0.000 0.450 269 D N -0.209 120.187 120.400 -0.007 0.000 2.123 269 D HA -0.136 4.500 4.640 -0.006 0.000 0.196 269 D C 2.002 178.300 176.300 -0.005 0.000 0.992 269 D CA 1.407 55.404 54.000 -0.006 0.000 0.833 269 D CB -0.082 40.715 40.800 -0.006 0.000 0.954 269 D HN 0.444 nan 8.370 nan 0.000 0.455 270 I N 0.270 120.837 120.570 -0.005 0.000 2.193 270 I HA -0.223 3.943 4.170 -0.006 0.000 0.240 270 I C 2.212 178.326 176.117 -0.004 0.000 1.084 270 I CA 0.301 61.599 61.300 -0.004 0.000 1.365 270 I CB -0.060 37.938 38.000 -0.004 0.000 1.064 270 I HN 0.003 nan 8.210 nan 0.000 0.410 271 I N 0.834 121.402 120.570 -0.004 0.000 2.248 271 I HA -0.286 3.880 4.170 -0.006 0.000 0.248 271 I C 2.584 178.699 176.117 -0.003 0.000 1.107 271 I CA 1.844 63.142 61.300 -0.004 0.000 1.373 271 I CB -1.752 36.245 38.000 -0.004 0.000 1.055 271 I HN 0.269 nan 8.210 nan 0.000 0.418 272 T N 0.559 115.111 114.554 -0.004 0.000 2.777 272 T HA -0.083 4.264 4.350 -0.006 0.000 0.266 272 T C 1.838 176.536 174.700 -0.003 0.000 1.040 272 T CA 1.367 63.465 62.100 -0.003 0.000 1.141 272 T CB -0.689 68.177 68.868 -0.004 0.000 0.868 272 T HN 0.526 nan 8.240 nan 0.000 0.444 273 G N 0.466 109.264 108.800 -0.003 0.000 2.653 273 G HA2 0.126 4.082 3.960 -0.006 0.000 0.212 273 G HA3 0.126 4.082 3.960 -0.006 0.000 0.212 273 G C 1.029 175.928 174.900 -0.002 0.000 1.138 273 G CA 0.735 45.833 45.100 -0.002 0.000 0.782 273 G HN 0.598 nan 8.290 nan 0.000 0.535 274 A N -0.704 122.114 122.820 -0.002 0.000 2.603 274 A HA 0.561 4.877 4.320 -0.006 0.000 0.277 274 A C 1.789 179.372 177.584 -0.002 0.000 1.158 274 A CA 0.658 52.693 52.037 -0.002 0.000 0.962 274 A CB 0.078 19.077 19.000 -0.002 0.000 1.189 274 A HN 0.104 nan 8.150 nan 0.000 0.552 275 S N 0.660 116.358 115.700 -0.002 0.000 2.559 275 S HA -0.004 4.462 4.470 -0.006 0.000 0.250 275 S C 0.854 175.453 174.600 -0.002 0.000 0.977 275 S CA 1.119 59.318 58.200 -0.002 0.000 0.958 275 S CB -0.235 62.964 63.200 -0.002 0.000 0.751 275 S HN 0.665 nan 8.310 nan 0.000 0.534 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.466 4.470 -0.006 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