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 3oee_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNAXXVTI GDKIKMQLLR THPNXXXXXI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAXXXX XISIFYNDPV SSLSFEPSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGAS 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 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.400 115.955 114.554 0.001 0.000 2.904 2 T HA 0.429 4.780 4.350 0.000 0.000 0.290 2 T C 1.356 176.058 174.700 0.004 0.000 1.018 2 T CA 0.299 62.397 62.100 -0.003 0.000 1.075 2 T CB 1.327 70.200 68.868 0.008 0.000 0.986 2 T HN 0.620 nan 8.240 nan 0.000 0.523 3 L N 1.761 122.970 121.223 -0.023 0.000 2.079 3 L HA -0.108 4.232 4.340 0.000 0.000 0.210 3 L C 2.558 179.472 176.870 0.073 0.000 1.081 3 L CA 1.627 56.448 54.840 -0.031 0.000 0.752 3 L CB -0.243 41.746 42.059 -0.117 0.000 0.896 3 L HN 0.642 nan 8.230 nan 0.000 0.433 4 K N -0.449 119.985 120.400 0.057 0.000 2.211 4 K HA -0.194 4.126 4.320 0.000 0.000 0.203 4 K C 1.859 178.506 176.600 0.079 0.000 1.050 4 K CA 1.373 57.705 56.287 0.075 0.000 0.945 4 K CB 0.091 32.619 32.500 0.047 0.000 0.732 4 K HN 0.424 nan 8.250 nan 0.000 0.451 5 E N -0.505 119.738 120.200 0.072 0.000 2.112 5 E HA -0.097 4.253 4.350 0.000 0.000 0.190 5 E C 1.788 178.457 176.600 0.115 0.000 0.979 5 E CA 0.772 57.218 56.400 0.077 0.000 0.814 5 E CB 0.319 30.055 29.700 0.060 0.000 0.762 5 E HN 0.048 nan 8.360 nan 0.000 0.460 6 V N 1.335 121.335 119.914 0.143 0.000 2.295 6 V HA -0.256 3.864 4.120 0.000 0.000 0.246 6 V C 2.314 178.542 176.094 0.224 0.000 1.049 6 V CA 1.995 64.425 62.300 0.215 0.000 1.024 6 V CB -0.421 31.546 31.823 0.240 0.000 0.648 6 V HN 0.295 nan 8.190 nan 0.000 0.447 7 E N -0.537 119.805 120.200 0.236 0.000 2.204 7 E HA -0.247 4.103 4.350 0.000 0.000 0.195 7 E C 2.187 178.828 176.600 0.067 0.000 0.990 7 E CA 1.389 57.879 56.400 0.150 0.000 0.821 7 E CB -0.052 29.779 29.700 0.218 0.000 0.750 7 E HN 0.588 nan 8.360 nan 0.000 0.477 8 M N -0.049 119.596 119.600 0.076 0.000 2.160 8 M HA -0.109 4.371 4.480 0.000 0.000 0.264 8 M C 2.468 178.788 176.300 0.033 0.000 1.073 8 M CA 1.159 56.486 55.300 0.045 0.000 1.142 8 M CB 0.011 32.639 32.600 0.045 0.000 1.358 8 M HN -0.061 nan 8.290 nan 0.000 0.422 9 R N 0.145 120.680 120.500 0.057 0.000 2.096 9 R HA -0.172 4.168 4.340 0.000 0.000 0.235 9 R C 2.092 178.386 176.300 -0.010 0.000 1.127 9 R CA 1.371 57.491 56.100 0.033 0.000 0.968 9 R CB -0.337 30.024 30.300 0.101 0.000 0.861 9 R HN 0.350 nan 8.270 nan 0.000 0.440 10 L N 1.472 122.714 121.223 0.031 0.000 1.976 10 L HA -0.180 4.160 4.340 0.000 0.000 0.209 10 L C 1.876 178.720 176.870 -0.044 0.000 1.071 10 L CA 1.915 56.751 54.840 -0.007 0.000 0.746 10 L CB -0.292 41.762 42.059 -0.008 0.000 0.890 10 L HN 0.037 nan 8.230 nan 0.000 0.432 11 K N -1.290 119.087 120.400 -0.038 0.000 2.360 11 K HA -0.123 4.197 4.320 0.000 0.000 0.201 11 K C 2.282 178.861 176.600 -0.035 0.000 1.046 11 K CA 1.045 57.309 56.287 -0.040 0.000 0.945 11 K CB -0.100 32.381 32.500 -0.033 0.000 0.750 11 K HN 0.387 nan 8.250 nan 0.000 0.464 12 S N 1.039 116.718 115.700 -0.035 0.000 2.357 12 S HA -0.034 4.436 4.470 0.000 0.000 0.221 12 S C 1.848 176.417 174.600 -0.052 0.000 1.031 12 S CA 0.710 58.887 58.200 -0.038 0.000 0.982 12 S CB 0.013 63.192 63.200 -0.035 0.000 0.853 12 S HN 0.182 nan 8.310 nan 0.000 0.458 13 I N 1.088 121.613 120.570 -0.075 0.000 2.500 13 I HA -0.042 4.129 4.170 0.000 0.000 0.252 13 I C 2.487 178.565 176.117 -0.065 0.000 1.142 13 I CA 0.840 62.087 61.300 -0.088 0.000 1.451 13 I CB -0.202 37.711 38.000 -0.145 0.000 1.093 13 I HN 0.185 nan 8.210 nan 0.000 0.430 14 K N 0.588 120.953 120.400 -0.058 0.000 2.147 14 K HA -0.177 4.143 4.320 0.000 0.000 0.205 14 K C 1.877 178.454 176.600 -0.037 0.000 1.049 14 K CA 1.074 57.334 56.287 -0.046 0.000 0.936 14 K CB -0.255 32.217 32.500 -0.047 0.000 0.722 14 K HN 0.346 nan 8.250 nan 0.000 0.446 15 N N 0.913 119.592 118.700 -0.036 0.000 2.354 15 N HA -0.041 4.699 4.740 0.000 0.000 0.179 15 N C 1.716 177.210 175.510 -0.027 0.000 1.021 15 N CA 0.521 53.554 53.050 -0.028 0.000 0.887 15 N CB 0.186 38.659 38.487 -0.024 0.000 0.974 15 N HN 0.162 nan 8.380 nan 0.000 0.437 16 I N 1.030 121.580 120.570 -0.033 0.000 2.286 16 I HA -0.170 4.000 4.170 0.000 0.000 0.245 16 I C 2.400 178.500 176.117 -0.028 0.000 1.104 16 I CA 0.758 62.039 61.300 -0.031 0.000 1.397 16 I CB -0.089 37.888 38.000 -0.038 0.000 1.072 16 I HN 0.169 nan 8.210 nan 0.000 0.417 17 E N 1.048 121.230 120.200 -0.031 0.000 2.130 17 E HA -0.283 4.067 4.350 0.000 0.000 0.196 17 E C 2.107 178.694 176.600 -0.021 0.000 0.998 17 E CA 1.346 57.730 56.400 -0.026 0.000 0.806 17 E CB 0.150 29.833 29.700 -0.027 0.000 0.738 17 E HN 0.376 nan 8.360 nan 0.000 0.459 18 K N 0.512 120.899 120.400 -0.021 0.000 1.984 18 K HA -0.110 4.210 4.320 0.000 0.000 0.209 18 K C 2.373 178.964 176.600 -0.015 0.000 1.046 18 K CA 1.172 57.449 56.287 -0.017 0.000 0.934 18 K CB -0.308 32.182 32.500 -0.017 0.000 0.717 18 K HN 0.223 nan 8.250 nan 0.000 0.438 19 I N 1.591 122.152 120.570 -0.015 0.000 2.118 19 I HA -0.329 3.841 4.170 0.000 0.000 0.241 19 I C 2.259 178.369 176.117 -0.012 0.000 1.070 19 I CA 2.269 63.561 61.300 -0.013 0.000 1.327 19 I CB -0.447 37.545 38.000 -0.013 0.000 1.034 19 I HN 0.351 nan 8.210 nan 0.000 0.405 20 T N -1.647 112.899 114.554 -0.014 0.000 2.833 20 T HA -0.224 4.126 4.350 0.000 0.000 0.269 20 T C 1.858 176.550 174.700 -0.012 0.000 1.054 20 T CA 1.344 63.436 62.100 -0.013 0.000 1.135 20 T CB -0.456 68.404 68.868 -0.014 0.000 0.869 20 T HN 0.403 nan 8.240 nan 0.000 0.466 21 K N 0.605 120.997 120.400 -0.013 0.000 2.217 21 K HA -0.008 4.312 4.320 0.000 0.000 0.202 21 K C 2.511 179.105 176.600 -0.011 0.000 1.051 21 K CA 1.472 57.752 56.287 -0.011 0.000 0.952 21 K CB -0.231 32.262 32.500 -0.011 0.000 0.736 21 K HN 0.422 nan 8.250 nan 0.000 0.453 22 T N 1.237 115.785 114.554 -0.010 0.000 2.812 22 T HA -0.059 4.291 4.350 0.000 0.000 0.264 22 T C 1.781 176.476 174.700 -0.009 0.000 1.042 22 T CA 0.846 62.941 62.100 -0.009 0.000 1.140 22 T CB 0.016 68.879 68.868 -0.008 0.000 0.870 22 T HN 0.067 nan 8.240 nan 0.000 0.445 23 M N 1.287 120.880 119.600 -0.010 0.000 2.159 23 M HA -0.003 4.477 4.480 0.000 0.000 0.263 23 M C 2.244 178.534 176.300 -0.016 0.000 1.063 23 M CA 1.343 56.636 55.300 -0.012 0.000 1.110 23 M CB -0.956 31.637 32.600 -0.012 0.000 1.374 23 M HN 0.230 nan 8.290 nan 0.000 0.411 24 K N 0.631 121.022 120.400 -0.016 0.000 2.009 24 K HA -0.171 4.150 4.320 0.000 0.000 0.210 24 K C 1.770 178.359 176.600 -0.017 0.000 1.049 24 K CA 1.366 57.642 56.287 -0.017 0.000 0.929 24 K CB 0.062 32.553 32.500 -0.014 0.000 0.714 24 K HN 0.166 nan 8.250 nan 0.000 0.440 25 I N 1.020 121.582 120.570 -0.013 0.000 2.353 25 I HA -0.164 4.006 4.170 0.000 0.000 0.248 25 I C 2.436 178.546 176.117 -0.011 0.000 1.119 25 I CA 0.748 62.041 61.300 -0.011 0.000 1.417 25 I CB -1.075 36.920 38.000 -0.008 0.000 1.078 25 I HN 0.002 nan 8.210 nan 0.000 0.421 26 V N 1.671 121.579 119.914 -0.011 0.000 2.392 26 V HA -0.231 3.889 4.120 0.000 0.000 0.249 26 V C 2.702 178.788 176.094 -0.014 0.000 1.059 26 V CA 1.959 64.254 62.300 -0.008 0.000 1.051 26 V CB -0.841 30.978 31.823 -0.006 0.000 0.658 26 V HN 0.484 nan 8.190 nan 0.000 0.455 27 A N -1.536 121.269 122.820 -0.025 0.000 2.123 27 A HA -0.050 4.271 4.320 0.000 0.000 0.214 27 A C 2.385 179.943 177.584 -0.044 0.000 1.152 27 A CA 1.349 53.360 52.037 -0.043 0.000 0.728 27 A CB -0.262 18.704 19.000 -0.057 0.000 0.814 27 A HN 0.475 nan 8.150 nan 0.000 0.464 28 S N -0.119 115.563 115.700 -0.029 0.000 2.406 28 S HA -0.121 4.349 4.470 0.000 0.000 0.228 28 S C 2.275 176.866 174.600 -0.016 0.000 1.020 28 S CA 1.765 59.951 58.200 -0.024 0.000 0.965 28 S CB -0.408 62.782 63.200 -0.016 0.000 0.798 28 S HN 0.895 nan 8.310 nan 0.000 0.488 29 T N 0.374 114.922 114.554 -0.010 0.000 2.821 29 T HA 0.004 4.354 4.350 0.000 0.000 0.267 29 T C 1.704 176.407 174.700 0.004 0.000 1.046 29 T CA 0.764 62.863 62.100 -0.001 0.000 1.139 29 T CB -0.242 68.628 68.868 0.003 0.000 0.871 29 T HN 0.199 nan 8.240 nan 0.000 0.454 30 R N 0.129 120.628 120.500 -0.001 0.000 2.276 30 R HA 0.297 4.637 4.340 0.000 0.000 0.203 30 R C 2.358 178.651 176.300 -0.012 0.000 1.017 30 R CA 0.218 56.325 56.100 0.010 0.000 1.010 30 R CB -0.392 29.912 30.300 0.008 0.000 0.900 30 R HN 0.487 nan 8.270 nan 0.000 0.469 31 L N 0.207 121.412 121.223 -0.030 0.000 2.012 31 L HA -0.223 4.117 4.340 0.000 0.000 0.210 31 L C 1.870 178.736 176.870 -0.006 0.000 1.073 31 L CA 1.725 56.543 54.840 -0.036 0.000 0.748 31 L CB -0.202 41.838 42.059 -0.032 0.000 0.891 31 L HN 0.108 nan 8.230 nan 0.000 0.431 32 S N -0.388 115.316 115.700 0.007 0.000 2.368 32 S HA -0.225 4.245 4.470 0.000 0.000 0.225 32 S C 1.920 176.540 174.600 0.033 0.000 1.030 32 S CA 1.682 59.892 58.200 0.017 0.000 0.999 32 S CB -0.266 62.943 63.200 0.015 0.000 0.844 32 S HN 0.302 nan 8.310 nan 0.000 0.459 33 K N 2.109 122.539 120.400 0.049 0.000 2.076 33 K HA 0.233 4.553 4.320 0.000 0.000 0.204 33 K C 1.981 178.652 176.600 0.120 0.000 1.051 33 K CA 1.155 57.487 56.287 0.076 0.000 0.949 33 K CB -0.756 31.797 32.500 0.088 0.000 0.726 33 K HN 0.216 nan 8.250 nan 0.000 0.443 34 A N 0.878 123.788 122.820 0.151 0.000 2.070 34 A HA -0.129 4.192 4.320 0.000 0.000 0.220 34 A C 1.800 179.453 177.584 0.116 0.000 1.159 34 A CA 1.538 53.700 52.037 0.209 0.000 0.656 34 A CB -0.356 18.636 19.000 -0.014 0.000 0.800 34 A HN 0.313 nan 8.150 nan 0.000 0.453 35 E N 0.062 120.300 120.200 0.063 0.000 2.042 35 E HA -0.060 4.290 4.350 0.000 0.000 0.189 35 E C 1.841 178.468 176.600 0.044 0.000 0.974 35 E CA 0.994 57.419 56.400 0.043 0.000 0.806 35 E CB -0.281 29.433 29.700 0.024 0.000 0.769 35 E HN 0.635 nan 8.360 nan 0.000 0.451 36 K N 0.839 121.264 120.400 0.042 0.000 2.283 36 K HA -0.009 4.311 4.320 0.000 0.000 0.202 36 K C 1.951 178.571 176.600 0.034 0.000 1.048 36 K CA 0.922 57.229 56.287 0.033 0.000 0.948 36 K CB 0.025 32.541 32.500 0.028 0.000 0.742 36 K HN 0.015 nan 8.250 nan 0.000 0.458 37 A N 1.422 124.269 122.820 0.046 0.000 1.930 37 A HA -0.114 4.206 4.320 0.000 0.000 0.215 37 A C 1.986 179.591 177.584 0.036 0.000 1.176 37 A CA 1.068 53.127 52.037 0.037 0.000 0.632 37 A CB -0.199 18.825 19.000 0.040 0.000 0.819 37 A HN 0.142 nan 8.150 nan 0.000 0.445 38 K N -0.137 120.294 120.400 0.052 0.000 2.097 38 K HA -0.128 4.192 4.320 0.000 0.000 0.206 38 K C 1.714 178.330 176.600 0.027 0.000 1.049 38 K CA 1.352 57.665 56.287 0.043 0.000 0.933 38 K CB -0.239 32.294 32.500 0.054 0.000 0.717 38 K HN 0.373 nan 8.250 nan 0.000 0.442 39 I N 1.595 122.181 120.570 0.026 0.000 2.163 39 I HA -0.234 3.936 4.170 0.000 0.000 0.243 39 I C 2.708 178.834 176.117 0.016 0.000 1.085 39 I CA 1.861 63.173 61.300 0.020 0.000 1.347 39 I CB -1.748 36.263 38.000 0.020 0.000 1.044 39 I HN 0.269 nan 8.210 nan 0.000 0.408 40 S N 0.220 115.929 115.700 0.016 0.000 2.474 40 S HA 0.145 4.615 4.470 0.000 0.000 0.235 40 S C 2.098 176.705 174.600 0.011 0.000 0.997 40 S CA 1.513 59.722 58.200 0.015 0.000 0.949 40 S CB -0.134 63.075 63.200 0.016 0.000 0.766 40 S HN 0.456 nan 8.310 nan 0.000 0.517 41 A N 0.207 123.029 122.820 0.004 0.000 1.999 41 A HA 0.540 4.860 4.320 0.000 0.000 0.200 41 A C 1.978 179.551 177.584 -0.019 0.000 1.363 41 A CA 1.157 53.186 52.037 -0.013 0.000 0.844 41 A CB -0.570 18.412 19.000 -0.030 0.000 0.954 41 A HN 0.550 nan 8.150 nan 0.000 0.481 42 K N 0.020 120.415 120.400 -0.008 0.000 2.706 42 K HA 0.461 4.781 4.320 0.000 0.000 0.217 42 K C 1.002 177.604 176.600 0.002 0.000 1.019 42 K CA 1.381 57.665 56.287 -0.005 0.000 1.181 42 K CB -1.350 31.156 32.500 0.011 0.000 0.940 42 K HN 0.784 nan 8.250 nan 0.000 0.491 43 K N -2.593 117.808 120.400 0.001 0.000 2.826 43 K HA 0.518 4.838 4.320 0.000 0.000 0.187 43 K C 1.676 178.281 176.600 0.008 0.000 1.662 43 K CA 0.899 57.190 56.287 0.006 0.000 1.307 43 K CB -0.397 32.109 32.500 0.010 0.000 1.792 43 K HN 0.830 nan 8.250 nan 0.000 0.618 44 M N 2.419 122.024 119.600 0.009 0.000 3.057 44 M HA 0.519 4.999 4.480 0.000 0.000 0.246 44 M C 0.454 176.760 176.300 0.010 0.000 1.289 44 M CA 0.591 55.902 55.300 0.017 0.000 1.161 44 M CB -1.579 31.036 32.600 0.025 0.000 1.302 44 M HN 0.820 nan 8.290 nan 0.000 0.483 78 T N 0.966 115.594 114.554 0.124 0.000 3.431 78 T HA 0.794 5.144 4.350 0.000 0.000 0.207 78 T C 0.664 175.450 174.700 0.142 0.000 0.979 78 T CA 0.807 62.985 62.100 0.130 0.000 1.141 78 T CB 0.674 69.654 68.868 0.185 0.000 1.278 78 T HN 2.074 nan 8.240 nan 0.000 0.334 79 S N -0.898 114.934 115.700 0.220 0.000 2.643 79 S HA 0.297 4.768 4.470 0.000 0.000 0.266 79 S C -1.267 173.418 174.600 0.142 0.000 1.130 79 S CA -0.461 57.873 58.200 0.222 0.000 0.817 79 S CB 1.050 64.433 63.200 0.305 0.000 1.107 79 S HN 0.251 nan 8.310 nan 0.000 0.471 80 D N 0.378 120.830 120.400 0.088 0.000 2.338 80 D HA 0.212 4.852 4.640 0.000 0.000 0.208 80 D C -0.220 176.064 176.300 -0.026 0.000 0.997 80 D CA 0.604 54.608 54.000 0.006 0.000 0.880 80 D CB 0.373 41.183 40.800 0.018 0.000 0.980 80 D HN 0.301 nan 8.370 nan 0.000 0.509 81 K N 0.681 121.116 120.400 0.058 0.000 2.270 81 K HA 0.460 4.780 4.320 0.000 0.000 0.255 81 K C 0.341 177.056 176.600 0.192 0.000 0.936 81 K CA -0.537 55.789 56.287 0.065 0.000 0.809 81 K CB 2.653 35.191 32.500 0.062 0.000 1.131 81 K HN -0.109 nan 8.250 nan 0.000 0.427 82 G N 0.944 109.807 108.800 0.105 0.000 2.735 82 G HA2 0.215 4.175 3.960 0.000 0.000 0.192 82 G HA3 0.215 4.175 3.960 0.000 0.000 0.192 82 G C 0.296 175.258 174.900 0.103 0.000 1.547 82 G CA -0.550 44.651 45.100 0.169 0.000 1.080 82 G HN 0.680 nan 8.290 nan 0.000 0.569 83 L N -1.597 119.666 121.223 0.066 0.000 4.001 83 L HA -0.213 4.127 4.340 0.000 0.000 0.413 83 L C 0.767 177.644 176.870 0.010 0.000 1.185 83 L CA 0.354 55.212 54.840 0.030 0.000 0.963 83 L CB -1.887 40.182 42.059 0.017 0.000 1.976 83 L HN 0.674 nan 8.230 nan 0.000 0.939 84 C N -2.731 116.574 119.300 0.007 0.000 2.887 84 C HA 0.750 5.210 4.460 0.000 0.000 0.240 84 C C 1.655 176.617 174.990 -0.048 0.000 1.872 84 C CA -0.480 58.507 59.018 -0.051 0.000 1.626 84 C CB -0.608 27.059 27.740 -0.122 0.000 3.115 84 C HN 1.123 nan 8.230 nan 0.000 0.488 85 G N 2.669 111.472 108.800 0.005 0.000 2.583 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.292 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.292 85 G C 0.668 175.605 174.900 0.061 0.000 1.203 85 G CA 0.932 46.056 45.100 0.039 0.000 0.987 85 G HN 1.850 nan 8.290 nan 0.000 0.554 86 S N 0.360 116.133 115.700 0.122 0.000 2.552 86 S HA 0.520 4.990 4.470 0.000 0.000 0.246 86 S C 1.806 176.541 174.600 0.224 0.000 1.019 86 S CA 0.372 58.667 58.200 0.159 0.000 1.045 86 S CB 0.256 63.548 63.200 0.153 0.000 0.784 86 S HN 0.561 nan 8.310 nan 0.000 0.453 87 I N 2.301 122.858 120.570 -0.022 0.000 2.142 87 I HA -0.138 4.032 4.170 0.000 0.000 0.240 87 I C 2.312 178.319 176.117 -0.185 0.000 1.078 87 I CA 1.523 62.642 61.300 -0.301 0.000 1.343 87 I CB -1.157 36.461 38.000 -0.637 0.000 1.046 87 I HN 0.515 nan 8.210 nan 0.000 0.405 88 H N 0.072 119.157 119.070 0.025 0.000 2.524 88 H HA 0.022 4.578 4.556 0.000 0.000 0.282 88 H C 2.311 177.673 175.328 0.056 0.000 1.016 88 H CA 1.423 57.492 56.048 0.035 0.000 1.270 88 H CB 0.074 29.848 29.762 0.020 0.000 1.394 88 H HN 0.392 nan 8.280 nan 0.000 0.568 89 S N -0.283 115.513 115.700 0.160 0.000 2.475 89 S HA -0.012 4.458 4.470 0.000 0.000 0.224 89 S C 1.889 176.545 174.600 0.094 0.000 1.042 89 S CA -0.061 58.208 58.200 0.115 0.000 0.935 89 S CB 0.233 63.489 63.200 0.093 0.000 0.801 89 S HN 0.251 nan 8.310 nan 0.000 0.509 90 Q N 0.262 120.140 119.800 0.129 0.000 2.187 90 Q HA 0.129 4.469 4.340 0.000 0.000 0.199 90 Q C 2.089 178.131 176.000 0.070 0.000 0.957 90 Q CA 0.984 56.840 55.803 0.088 0.000 0.857 90 Q CB -0.217 28.571 28.738 0.082 0.000 0.929 90 Q HN 0.534 nan 8.270 nan 0.000 0.453 91 L N 0.496 121.788 121.223 0.115 0.000 2.027 91 L HA -0.098 4.243 4.340 0.000 0.000 0.206 91 L C 2.225 179.110 176.870 0.025 0.000 1.074 91 L CA 1.760 56.641 54.840 0.068 0.000 0.745 91 L CB -0.535 41.584 42.059 0.101 0.000 0.898 91 L HN 0.101 nan 8.230 nan 0.000 0.433 92 A N -0.479 122.375 122.820 0.057 0.000 1.927 92 A HA -0.309 4.011 4.320 0.000 0.000 0.220 92 A C 2.355 179.952 177.584 0.022 0.000 1.185 92 A CA 2.376 54.443 52.037 0.049 0.000 0.639 92 A CB -0.577 18.466 19.000 0.070 0.000 0.820 92 A HN 0.530 nan 8.150 nan 0.000 0.451 93 K N -0.912 119.494 120.400 0.009 0.000 2.116 93 K HA 0.123 4.443 4.320 0.000 0.000 0.203 93 K C 2.133 178.705 176.600 -0.047 0.000 1.052 93 K CA 0.846 57.127 56.287 -0.009 0.000 0.952 93 K CB -0.196 32.297 32.500 -0.011 0.000 0.729 93 K HN 0.429 nan 8.250 nan 0.000 0.446 94 A N 0.616 123.388 122.820 -0.081 0.000 2.119 94 A HA -0.028 4.292 4.320 0.000 0.000 0.217 94 A C 1.976 179.392 177.584 -0.279 0.000 1.153 94 A CA 0.866 52.807 52.037 -0.161 0.000 0.692 94 A CB -0.002 18.898 19.000 -0.166 0.000 0.799 94 A HN 0.059 nan 8.150 nan 0.000 0.458 95 V N -1.205 118.589 119.914 -0.200 0.000 3.125 95 V HA 0.021 4.141 4.120 0.000 0.000 0.249 95 V C 2.349 178.387 176.094 -0.092 0.000 1.113 95 V CA 1.229 63.401 62.300 -0.214 0.000 1.106 95 V CB -0.412 31.340 31.823 -0.118 0.000 0.768 95 V HN 0.586 nan 8.190 nan 0.000 0.468 96 R N 0.204 120.692 120.500 -0.020 0.000 2.090 96 R HA -0.041 4.299 4.340 0.000 0.000 0.228 96 R C 2.420 178.741 176.300 0.035 0.000 1.110 96 R CA 1.292 57.433 56.100 0.068 0.000 0.973 96 R CB -0.042 30.322 30.300 0.107 0.000 0.869 96 R HN 0.320 nan 8.270 nan 0.000 0.440 97 R N -1.520 118.978 120.500 -0.003 0.000 2.193 97 R HA -0.092 4.248 4.340 0.000 0.000 0.213 97 R C 1.722 178.021 176.300 -0.003 0.000 1.055 97 R CA 1.038 57.136 56.100 -0.003 0.000 0.995 97 R CB -0.060 30.232 30.300 -0.012 0.000 0.893 97 R HN 0.290 nan 8.270 nan 0.000 0.459 98 H N -0.715 118.272 119.070 -0.139 0.000 2.502 98 H HA 0.028 4.584 4.556 0.000 0.000 0.283 98 H C 0.885 176.154 175.328 -0.098 0.000 1.015 98 H CA 0.696 56.662 56.048 -0.138 0.000 1.298 98 H CB 0.366 29.973 29.762 -0.258 0.000 1.411 98 H HN -0.012 nan 8.280 nan 0.000 0.556 99 L N 0.575 121.748 121.223 -0.082 0.000 2.645 99 L HA 0.083 4.423 4.340 0.000 0.000 0.234 99 L C 0.680 177.506 176.870 -0.074 0.000 1.165 99 L CA 0.459 55.216 54.840 -0.139 0.000 0.944 99 L CB -0.334 41.539 42.059 -0.309 0.000 1.149 99 L HN 0.254 nan 8.230 nan 0.000 0.446 100 N N -0.815 117.845 118.700 -0.066 0.000 2.439 100 N HA -0.019 4.721 4.740 0.000 0.000 0.176 100 N C 0.704 176.162 175.510 -0.087 0.000 1.029 100 N CA 0.588 53.611 53.050 -0.045 0.000 0.886 100 N CB 0.192 38.664 38.487 -0.025 0.000 1.057 100 N HN 0.237 nan 8.380 nan 0.000 0.437 101 D N 0.321 120.621 120.400 -0.166 0.000 2.324 101 D HA 0.015 4.655 4.640 0.000 0.000 0.235 101 D C -0.023 176.153 176.300 -0.205 0.000 1.095 101 D CA 0.632 54.506 54.000 -0.210 0.000 0.871 101 D CB 0.126 40.722 40.800 -0.339 0.000 0.906 101 D HN 0.156 nan 8.370 nan 0.000 0.522 102 Q N -1.168 118.538 119.800 -0.157 0.000 2.443 102 Q HA 0.215 4.555 4.340 0.000 0.000 0.258 102 Q C -2.486 173.470 176.000 -0.073 0.000 0.967 102 Q CA -1.246 54.493 55.803 -0.106 0.000 0.951 102 Q CB 1.574 30.246 28.738 -0.110 0.000 1.459 102 Q HN -0.268 nan 8.270 nan 0.000 0.415 103 P HA -0.136 nan 4.420 nan 0.000 0.203 103 P C -0.648 176.634 177.300 -0.031 0.000 1.002 103 P CA 1.631 64.719 63.100 -0.021 0.000 0.964 103 P CB 0.095 31.789 31.700 -0.010 0.000 0.727 104 N N -1.627 117.058 118.700 -0.026 0.000 2.494 104 N HA 0.596 5.336 4.740 0.000 0.000 0.270 104 N C -1.441 174.059 175.510 -0.017 0.000 1.285 104 N CA -0.724 52.309 53.050 -0.028 0.000 0.812 104 N CB 2.648 41.137 38.487 0.002 0.000 1.557 104 N HN 0.175 nan 8.380 nan 0.000 0.487 109 T N 1.108 115.677 114.554 0.025 0.000 2.903 109 T HA 0.839 5.189 4.350 0.000 0.000 0.299 109 T C -0.683 174.036 174.700 0.031 0.000 1.093 109 T CA -0.744 61.377 62.100 0.035 0.000 1.002 109 T CB 2.501 71.395 68.868 0.044 0.000 1.127 109 T HN 0.283 nan 8.240 nan 0.000 0.488 110 I N 2.103 122.697 120.570 0.039 0.000 2.297 110 I HA 0.572 4.742 4.170 0.000 0.000 0.291 110 I C 0.917 177.063 176.117 0.047 0.000 1.033 110 I CA 0.158 61.479 61.300 0.035 0.000 1.253 110 I CB 0.431 38.449 38.000 0.030 0.000 1.396 110 I HN 1.271 nan 8.210 nan 0.000 0.476 111 G N 4.694 113.515 108.800 0.034 0.000 2.785 111 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 111 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 111 G C -0.094 174.811 174.900 0.008 0.000 1.155 111 G CA -0.790 44.330 45.100 0.032 0.000 0.760 111 G HN 0.625 nan 8.290 nan 0.000 0.624 112 D N 0.644 121.033 120.400 -0.020 0.000 2.178 112 D HA -0.044 4.596 4.640 0.000 0.000 0.202 112 D C 2.447 178.700 176.300 -0.080 0.000 0.974 112 D CA 1.104 55.080 54.000 -0.041 0.000 0.841 112 D CB 0.160 40.934 40.800 -0.044 0.000 0.953 112 D HN 0.429 nan 8.370 nan 0.000 0.478 113 K N 0.243 120.544 120.400 -0.166 0.000 2.103 113 K HA -0.053 4.267 4.320 0.000 0.000 0.204 113 K C 2.073 178.610 176.600 -0.105 0.000 1.052 113 K CA 0.253 56.363 56.287 -0.295 0.000 0.945 113 K CB -0.234 31.666 32.500 -1.000 0.000 0.722 113 K HN 0.191 nan 8.250 nan 0.000 0.443 114 I N 1.819 122.392 120.570 0.004 0.000 2.500 114 I HA -0.144 4.026 4.170 0.000 0.000 0.252 114 I C 2.251 178.395 176.117 0.045 0.000 1.142 114 I CA 1.160 62.501 61.300 0.068 0.000 1.451 114 I CB -0.078 37.990 38.000 0.113 0.000 1.093 114 I HN 0.031 nan 8.210 nan 0.000 0.430 115 K N -0.205 120.210 120.400 0.024 0.000 2.147 115 K HA -0.189 4.131 4.320 0.000 0.000 0.205 115 K C 2.076 178.687 176.600 0.017 0.000 1.049 115 K CA 1.464 57.764 56.287 0.022 0.000 0.936 115 K CB -0.062 32.444 32.500 0.011 0.000 0.722 115 K HN 0.310 nan 8.250 nan 0.000 0.446 116 M N 0.247 119.847 119.600 0.000 0.000 2.123 116 M HA -0.139 4.341 4.480 0.000 0.000 0.263 116 M C 2.061 178.369 176.300 0.014 0.000 1.069 116 M CA 1.235 56.533 55.300 -0.002 0.000 1.133 116 M CB -0.035 32.550 32.600 -0.026 0.000 1.356 116 M HN 0.080 nan 8.290 nan 0.000 0.415 117 Q N 0.252 120.067 119.800 0.026 0.000 2.297 117 Q HA -0.115 4.226 4.340 0.000 0.000 0.208 117 Q C 1.803 177.838 176.000 0.059 0.000 0.981 117 Q CA 1.246 57.074 55.803 0.043 0.000 0.876 117 Q CB -0.131 28.646 28.738 0.064 0.000 0.921 117 Q HN 0.586 nan 8.270 nan 0.000 0.446 118 L N -1.361 119.905 121.223 0.072 0.000 2.362 118 L HA 0.054 4.394 4.340 0.000 0.000 0.204 118 L C 2.151 179.072 176.870 0.085 0.000 1.060 118 L CA 0.041 54.953 54.840 0.119 0.000 0.827 118 L CB -0.408 41.731 42.059 0.134 0.000 1.027 118 L HN 0.090 nan 8.230 nan 0.000 0.474 119 L N 0.635 121.890 121.223 0.052 0.000 2.450 119 L HA -0.186 4.154 4.340 0.000 0.000 0.225 119 L C 2.643 179.522 176.870 0.014 0.000 1.145 119 L CA 1.274 56.135 54.840 0.036 0.000 0.801 119 L CB -0.203 41.870 42.059 0.023 0.000 0.924 119 L HN 0.231 nan 8.230 nan 0.000 0.447 120 R N -1.707 118.793 120.500 -0.001 0.000 2.225 120 R HA -0.034 4.306 4.340 0.000 0.000 0.194 120 R C 2.084 178.344 176.300 -0.066 0.000 0.957 120 R CA 1.124 57.209 56.100 -0.025 0.000 1.042 120 R CB 0.074 30.363 30.300 -0.020 0.000 1.004 120 R HN 0.449 nan 8.270 nan 0.000 0.509 121 T N -2.242 112.250 114.554 -0.104 0.000 2.953 121 T HA 0.033 4.383 4.350 0.000 0.000 0.247 121 T C 0.196 174.619 174.700 -0.462 0.000 1.029 121 T CA 0.415 62.344 62.100 -0.284 0.000 1.144 121 T CB -0.142 68.526 68.868 -0.333 0.000 0.870 121 T HN 0.300 nan 8.240 nan 0.000 0.446 122 H N 1.643 120.716 119.070 0.005 0.000 2.530 122 H HA 0.444 5.000 4.556 0.000 0.000 0.246 122 H C -2.269 173.064 175.328 0.008 0.000 1.346 122 H CA -1.999 54.052 56.048 0.006 0.000 1.424 122 H CB 1.358 31.125 29.762 0.009 0.000 1.445 122 H HN 0.217 nan 8.280 nan 0.000 0.511 123 P HA -0.168 nan 4.420 nan 0.000 0.220 123 P C -0.060 177.275 177.300 0.058 0.000 1.144 123 P CA 1.253 64.382 63.100 0.049 0.000 0.800 123 P CB 0.396 32.111 31.700 0.025 0.000 0.772 131 N N 3.526 122.228 118.700 0.003 0.000 2.902 131 N HA 0.610 5.350 4.740 0.000 0.000 0.268 131 N C 0.334 175.846 175.510 0.003 0.000 1.450 131 N CA -0.232 52.820 53.050 0.004 0.000 0.819 131 N CB 2.056 40.543 38.487 0.001 0.000 1.540 131 N HN 0.798 nan 8.380 nan 0.000 0.545 132 G N -0.232 108.571 108.800 0.006 0.000 2.298 132 G HA2 -0.159 3.801 3.960 0.000 0.000 0.287 132 G HA3 -0.159 3.801 3.960 0.000 0.000 0.287 132 G C 0.104 175.007 174.900 0.005 0.000 1.075 132 G CA 0.732 45.836 45.100 0.006 0.000 0.960 132 G HN 0.904 nan 8.290 nan 0.000 0.502 133 I N -4.495 116.082 120.570 0.011 0.000 4.541 133 I HA 0.441 4.611 4.170 0.000 0.000 0.337 133 I C 1.802 177.931 176.117 0.020 0.000 1.338 133 I CA 0.359 61.661 61.300 0.003 0.000 1.244 133 I CB -0.122 37.875 38.000 -0.004 0.000 1.417 133 I HN 0.127 nan 8.210 nan 0.000 0.501 134 G N 0.952 109.783 108.800 0.052 0.000 2.920 134 G HA2 -0.010 3.951 3.960 0.000 0.000 0.208 134 G HA3 -0.010 3.951 3.960 0.000 0.000 0.208 134 G C 1.348 176.332 174.900 0.139 0.000 1.159 134 G CA 0.239 45.400 45.100 0.102 0.000 0.784 134 G HN 0.316 nan 8.290 nan 0.000 0.535 135 K N -0.103 120.349 120.400 0.086 0.000 1.997 135 K HA 0.063 4.383 4.320 0.000 0.000 0.212 135 K C 0.347 177.042 176.600 0.159 0.000 1.033 135 K CA 0.911 57.259 56.287 0.101 0.000 0.950 135 K CB 0.097 32.626 32.500 0.048 0.000 0.751 135 K HN 0.170 nan 8.250 nan 0.000 0.444 136 D N -0.633 119.778 120.400 0.018 0.000 2.539 136 D HA 0.296 4.936 4.640 0.000 0.000 0.276 136 D C -0.926 175.018 176.300 -0.593 0.000 1.206 136 D CA -0.330 53.628 54.000 -0.069 0.000 1.081 136 D CB 0.610 41.377 40.800 -0.056 0.000 1.142 136 D HN 0.341 nan 8.370 nan 0.000 0.595 137 A N 0.797 123.200 122.820 -0.694 0.000 2.477 137 A HA 0.381 4.701 4.320 0.000 0.000 0.246 137 A C -2.044 175.242 177.584 -0.498 0.000 1.078 137 A CA -0.747 50.722 52.037 -0.946 0.000 0.770 137 A CB -0.537 18.229 19.000 -0.390 0.000 1.011 137 A HN 0.342 nan 8.150 nan 0.000 0.494 138 P HA 0.275 nan 4.420 nan 0.000 0.275 138 P C -0.020 177.198 177.300 -0.135 0.000 1.228 138 P CA 0.084 63.050 63.100 -0.223 0.000 0.786 138 P CB 0.948 32.540 31.700 -0.179 0.000 0.927 139 T N -1.757 112.747 114.554 -0.084 0.000 2.940 139 T HA 0.333 4.683 4.350 0.000 0.000 0.288 139 T C 0.831 175.541 174.700 0.015 0.000 1.045 139 T CA -0.662 61.429 62.100 -0.016 0.000 1.018 139 T CB 0.799 69.671 68.868 0.007 0.000 1.151 139 T HN 0.214 nan 8.240 nan 0.000 0.529 140 F N 0.660 120.573 119.950 -0.063 0.000 2.095 140 F HA -0.110 4.417 4.527 0.000 0.000 0.298 140 F C 2.934 178.703 175.800 -0.051 0.000 1.104 140 F CA 2.012 59.976 58.000 -0.060 0.000 1.232 140 F CB -0.086 38.885 39.000 -0.048 0.000 0.987 140 F HN 0.776 nan 8.300 nan 0.000 0.475 141 Q N 0.306 120.256 119.800 0.249 0.000 2.077 141 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 141 Q C 2.135 178.158 176.000 0.038 0.000 0.989 141 Q CA 2.209 58.100 55.803 0.147 0.000 0.853 141 Q CB -0.254 28.538 28.738 0.090 0.000 0.907 141 Q HN 0.577 nan 8.270 nan 0.000 0.418 142 E N -0.349 119.849 120.200 -0.004 0.000 2.023 142 E HA -0.197 4.153 4.350 0.000 0.000 0.196 142 E C 2.062 178.614 176.600 -0.081 0.000 1.003 142 E CA 1.356 57.730 56.400 -0.042 0.000 0.809 142 E CB -0.207 29.459 29.700 -0.056 0.000 0.755 142 E HN 0.229 nan 8.360 nan 0.000 0.449 143 S N -0.092 115.522 115.700 -0.144 0.000 2.380 143 S HA -0.280 4.190 4.470 0.000 0.000 0.229 143 S C 1.944 176.411 174.600 -0.220 0.000 1.043 143 S CA 1.465 59.527 58.200 -0.230 0.000 1.038 143 S CB -0.278 62.686 63.200 -0.392 0.000 0.872 143 S HN 0.378 nan 8.310 nan 0.000 0.456 144 A N 1.659 124.363 122.820 -0.193 0.000 1.835 144 A HA 0.016 4.336 4.320 0.000 0.000 0.215 144 A C 2.245 179.805 177.584 -0.040 0.000 1.199 144 A CA 1.575 53.558 52.037 -0.089 0.000 0.615 144 A CB -1.181 17.865 19.000 0.076 0.000 0.838 144 A HN 0.554 nan 8.150 nan 0.000 0.444 145 L N -0.591 120.622 121.223 -0.016 0.000 2.137 145 L HA -0.257 4.083 4.340 0.000 0.000 0.213 145 L C 2.487 179.344 176.870 -0.023 0.000 1.085 145 L CA 1.499 56.333 54.840 -0.010 0.000 0.760 145 L CB -0.541 41.515 42.059 -0.004 0.000 0.893 145 L HN 0.469 nan 8.230 nan 0.000 0.434 146 I N -0.714 119.830 120.570 -0.043 0.000 2.193 146 I HA -0.231 3.939 4.170 0.000 0.000 0.240 146 I C 2.746 178.835 176.117 -0.048 0.000 1.084 146 I CA 1.170 62.443 61.300 -0.045 0.000 1.365 146 I CB -0.442 37.523 38.000 -0.059 0.000 1.064 146 I HN 0.155 nan 8.210 nan 0.000 0.410 147 A N 0.265 123.043 122.820 -0.071 0.000 1.933 147 A HA -0.299 4.021 4.320 0.000 0.000 0.218 147 A C 1.967 179.531 177.584 -0.034 0.000 1.175 147 A CA 2.316 54.313 52.037 -0.067 0.000 0.628 147 A CB -0.803 18.134 19.000 -0.105 0.000 0.814 147 A HN 0.488 nan 8.150 nan 0.000 0.444 148 D N -0.873 119.514 120.400 -0.022 0.000 2.178 148 D HA -0.112 4.528 4.640 0.000 0.000 0.201 148 D C 1.791 178.090 176.300 -0.002 0.000 0.980 148 D CA 1.095 55.095 54.000 -0.001 0.000 0.842 148 D CB 0.085 40.891 40.800 0.010 0.000 0.948 148 D HN 0.171 nan 8.370 nan 0.000 0.472 149 K N -0.209 120.186 120.400 -0.007 0.000 2.379 149 K HA 0.124 4.444 4.320 0.000 0.000 0.194 149 K C 1.807 178.404 176.600 -0.005 0.000 1.031 149 K CA 0.005 56.290 56.287 -0.004 0.000 1.037 149 K CB 0.179 32.676 32.500 -0.004 0.000 0.824 149 K HN 0.331 nan 8.250 nan 0.000 0.516 150 L N 0.428 121.645 121.223 -0.010 0.000 2.376 150 L HA -0.043 4.297 4.340 0.000 0.000 0.219 150 L C 1.620 178.488 176.870 -0.004 0.000 1.133 150 L CA 0.777 55.611 54.840 -0.009 0.000 0.816 150 L CB -0.140 41.908 42.059 -0.019 0.000 0.933 150 L HN 0.045 nan 8.230 nan 0.000 0.449 151 L N -2.562 118.660 121.223 -0.002 0.000 2.616 151 L HA 0.149 4.489 4.340 0.000 0.000 0.229 151 L C 1.842 178.715 176.870 0.005 0.000 1.110 151 L CA -0.017 54.825 54.840 0.003 0.000 0.884 151 L CB 0.269 42.331 42.059 0.006 0.000 1.115 151 L HN 0.017 nan 8.230 nan 0.000 0.481 152 S N -1.148 114.554 115.700 0.004 0.000 2.691 152 S HA 0.042 4.512 4.470 0.000 0.000 0.241 152 S C 1.444 176.047 174.600 0.005 0.000 1.077 152 S CA 0.216 58.419 58.200 0.005 0.000 0.900 152 S CB 0.581 63.784 63.200 0.005 0.000 0.805 152 S HN 0.121 nan 8.310 nan 0.000 0.529 153 V N 1.255 121.172 119.914 0.004 0.000 3.644 153 V HA 0.254 4.374 4.120 0.000 0.000 0.267 153 V C 0.972 177.070 176.094 0.006 0.000 1.277 153 V CA 0.746 63.049 62.300 0.005 0.000 1.096 153 V CB 0.179 32.005 31.823 0.005 0.000 0.828 153 V HN 0.322 nan 8.190 nan 0.000 0.446 154 M N -1.143 118.460 119.600 0.005 0.000 2.447 154 M HA 0.396 4.876 4.480 0.000 0.000 0.255 154 M C 0.256 176.560 176.300 0.006 0.000 1.289 154 M CA 0.340 55.644 55.300 0.006 0.000 1.128 154 M CB 0.200 32.803 32.600 0.005 0.000 1.540 154 M HN 0.012 nan 8.290 nan 0.000 0.557 155 K N 1.149 121.552 120.400 0.005 0.000 4.278 155 K HA -0.092 4.228 4.320 0.000 0.000 0.306 155 K C -0.492 176.111 176.600 0.005 0.000 1.041 155 K CA 0.707 56.998 56.287 0.005 0.000 0.957 155 K CB -2.038 30.465 32.500 0.006 0.000 1.522 155 K HN 0.437 nan 8.250 nan 0.000 0.437 163 S N 4.219 119.917 115.700 -0.003 0.000 2.578 163 S HA 0.746 5.216 4.470 0.000 0.000 0.301 163 S C -0.835 173.704 174.600 -0.102 0.000 1.091 163 S CA -0.580 57.544 58.200 -0.127 0.000 1.032 163 S CB 1.673 64.727 63.200 -0.243 0.000 1.064 163 S HN 0.307 nan 8.310 nan 0.000 0.508 164 I N 2.720 123.162 120.570 -0.214 0.000 2.466 164 I HA 0.424 4.594 4.170 0.000 0.000 0.289 164 I C -1.238 174.799 176.117 -0.134 0.000 1.026 164 I CA -0.454 60.794 61.300 -0.086 0.000 1.078 164 I CB 1.271 39.234 38.000 -0.061 0.000 1.249 164 I HN 0.510 nan 8.210 nan 0.000 0.429 165 F N 6.930 126.951 119.950 0.118 0.000 2.422 165 F HA 0.553 5.080 4.527 0.000 0.000 0.333 165 F C 0.072 175.993 175.800 0.201 0.000 1.095 165 F CA -0.338 57.743 58.000 0.136 0.000 1.038 165 F CB 1.377 40.380 39.000 0.005 0.000 1.156 165 F HN 0.382 nan 8.300 nan 0.000 0.483 166 Y N -0.203 120.206 120.300 0.181 0.000 2.644 166 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 166 Y C -1.384 174.591 175.900 0.125 0.000 1.119 166 Y CA -1.879 56.283 58.100 0.103 0.000 1.060 166 Y CB 0.669 39.149 38.460 0.034 0.000 1.294 166 Y HN 0.371 nan 8.280 nan 0.000 0.472 167 N N 1.335 120.121 118.700 0.143 0.000 2.487 167 N HA 0.264 5.004 4.740 0.000 0.000 0.292 167 N C -1.704 173.894 175.510 0.147 0.000 1.108 167 N CA -0.402 52.706 53.050 0.097 0.000 0.956 167 N CB 1.329 39.832 38.487 0.027 0.000 1.176 167 N HN 0.776 nan 8.380 nan 0.000 0.484 168 D N 1.181 121.662 120.400 0.134 0.000 2.620 168 D HA 0.219 4.859 4.640 0.000 0.000 0.252 168 D C -2.533 173.858 176.300 0.153 0.000 1.207 168 D CA -1.594 52.494 54.000 0.147 0.000 0.884 168 D CB 2.519 43.368 40.800 0.082 0.000 1.262 168 D HN 0.214 nan 8.370 nan 0.000 0.552 169 P HA 0.025 nan 4.420 nan 0.000 0.225 169 P C 1.440 178.789 177.300 0.081 0.000 1.768 169 P CA -0.170 62.993 63.100 0.104 0.000 0.943 169 P CB -0.151 31.584 31.700 0.058 0.000 1.936 170 V N -1.747 118.214 119.914 0.078 0.000 2.944 170 V HA -0.101 4.019 4.120 0.000 0.000 0.265 170 V C 1.035 177.151 176.094 0.037 0.000 1.125 170 V CA 1.385 63.714 62.300 0.048 0.000 1.145 170 V CB -1.254 30.586 31.823 0.029 0.000 0.725 170 V HN 0.447 nan 8.190 nan 0.000 0.510 171 S N -0.757 114.970 115.700 0.045 0.000 2.671 171 S HA 0.520 4.990 4.470 0.000 0.000 0.277 171 S C 0.524 175.148 174.600 0.040 0.000 1.165 171 S CA 0.094 58.314 58.200 0.034 0.000 0.822 171 S CB 1.815 65.029 63.200 0.023 0.000 1.150 171 S HN 0.625 nan 8.310 nan 0.000 0.479 172 S N 1.212 116.928 115.700 0.027 0.000 2.634 172 S HA 0.340 4.810 4.470 0.000 0.000 0.221 172 S C 0.852 175.467 174.600 0.024 0.000 0.952 172 S CA -0.187 58.026 58.200 0.021 0.000 0.930 172 S CB -0.514 62.692 63.200 0.010 0.000 0.780 172 S HN 0.576 nan 8.310 nan 0.000 0.498 173 L N -0.559 120.686 121.223 0.036 0.000 2.902 173 L HA 0.398 4.738 4.340 0.000 0.000 0.254 173 L C 0.414 177.326 176.870 0.069 0.000 1.115 173 L CA 0.017 54.881 54.840 0.039 0.000 0.947 173 L CB 0.515 42.586 42.059 0.021 0.000 1.369 173 L HN 0.114 nan 8.230 nan 0.000 0.538 174 S N -0.202 115.545 115.700 0.078 0.000 2.661 174 S HA 0.762 5.232 4.470 0.000 0.000 0.285 174 S C -1.349 173.353 174.600 0.170 0.000 1.138 174 S CA -0.419 57.833 58.200 0.086 0.000 0.855 174 S CB 2.321 65.505 63.200 -0.027 0.000 1.136 174 S HN 0.123 nan 8.310 nan 0.000 0.484 175 F N 0.014 119.946 119.950 -0.031 0.000 2.581 175 F HA 0.825 5.352 4.527 0.000 0.000 0.311 175 F C -0.844 174.930 175.800 -0.043 0.000 1.113 175 F CA -0.926 57.054 58.000 -0.035 0.000 0.935 175 F CB 1.235 40.211 39.000 -0.039 0.000 1.232 175 F HN 0.371 nan 8.300 nan 0.000 0.445 176 E N 4.287 124.483 120.200 -0.006 0.000 2.063 176 E HA 0.475 4.825 4.350 0.000 0.000 0.265 176 E C -2.685 173.886 176.600 -0.048 0.000 0.919 176 E CA -2.699 53.642 56.400 -0.098 0.000 0.756 176 E CB 1.219 30.876 29.700 -0.071 0.000 1.120 176 E HN 0.299 nan 8.360 nan 0.000 0.414 177 P HA 0.011 nan 4.420 nan 0.000 0.257 177 P C -0.840 176.383 177.300 -0.129 0.000 1.227 177 P CA 0.368 63.446 63.100 -0.036 0.000 0.981 177 P CB 0.564 32.262 31.700 -0.003 0.000 1.044 212 Y N 1.545 121.848 120.300 0.006 0.000 2.205 212 Y HA -0.003 4.548 4.550 0.000 0.000 0.292 212 Y C 2.299 178.198 175.900 -0.001 0.000 1.119 212 Y CA 2.170 60.286 58.100 0.026 0.000 1.117 212 Y CB -0.060 38.425 38.460 0.042 0.000 1.037 212 Y HN -0.102 nan 8.280 nan 0.000 0.510 213 T N 2.305 116.817 114.554 -0.071 0.000 2.929 213 T HA -0.174 4.176 4.350 0.000 0.000 0.271 213 T C 1.811 176.399 174.700 -0.187 0.000 1.085 213 T CA 1.189 63.173 62.100 -0.193 0.000 1.125 213 T CB -0.665 68.180 68.868 -0.039 0.000 0.874 213 T HN 0.334 nan 8.240 nan 0.000 0.494 214 L N 1.911 123.061 121.223 -0.120 0.000 1.991 214 L HA -0.210 4.130 4.340 0.000 0.000 0.221 214 L C 2.590 179.345 176.870 -0.192 0.000 1.079 214 L CA 2.367 57.134 54.840 -0.122 0.000 0.778 214 L CB -1.003 41.012 42.059 -0.073 0.000 0.893 214 L HN 0.265 nan 8.230 nan 0.000 0.437 215 A N -1.390 121.277 122.820 -0.254 0.000 1.970 215 A HA -0.161 4.159 4.320 0.000 0.000 0.216 215 A C 2.166 179.465 177.584 -0.474 0.000 1.170 215 A CA 1.254 53.066 52.037 -0.376 0.000 0.645 215 A CB -0.877 17.843 19.000 -0.467 0.000 0.816 215 A HN 0.674 nan 8.150 nan 0.000 0.447 216 N N -0.721 117.691 118.700 -0.479 0.000 2.609 216 N HA -0.108 4.632 4.740 0.000 0.000 0.190 216 N C 1.278 176.617 175.510 -0.286 0.000 1.157 216 N CA 0.455 53.253 53.050 -0.420 0.000 0.918 216 N CB 0.069 38.249 38.487 -0.512 0.000 0.978 216 N HN 0.492 nan 8.380 nan 0.000 0.448 217 Q N -0.248 119.390 119.800 -0.271 0.000 2.387 217 Q HA 0.145 4.485 4.340 0.000 0.000 0.208 217 Q C 1.769 177.609 176.000 -0.267 0.000 0.935 217 Q CA 0.310 55.968 55.803 -0.242 0.000 0.891 217 Q CB -0.029 28.582 28.738 -0.211 0.000 1.007 217 Q HN 0.418 nan 8.270 nan 0.000 0.548 218 M N 0.685 120.133 119.600 -0.254 0.000 2.549 218 M HA -0.048 4.432 4.480 0.000 0.000 0.260 218 M C 2.020 178.188 176.300 -0.219 0.000 1.076 218 M CA 0.675 55.838 55.300 -0.227 0.000 1.090 218 M CB -0.001 32.485 32.600 -0.189 0.000 1.418 218 M HN 0.113 nan 8.290 nan 0.000 0.486 219 L N -0.449 120.625 121.223 -0.249 0.000 2.156 219 L HA -0.145 4.195 4.340 0.000 0.000 0.208 219 L C 2.114 178.888 176.870 -0.159 0.000 1.095 219 L CA 1.133 55.850 54.840 -0.205 0.000 0.770 219 L CB -0.178 41.744 42.059 -0.228 0.000 0.914 219 L HN 0.282 nan 8.230 nan 0.000 0.439 220 T N -0.482 113.958 114.554 -0.191 0.000 2.809 220 T HA -0.051 4.299 4.350 0.000 0.000 0.260 220 T C 1.892 176.456 174.700 -0.228 0.000 1.039 220 T CA 1.006 62.996 62.100 -0.183 0.000 1.141 220 T CB -0.208 68.534 68.868 -0.209 0.000 0.869 220 T HN 0.449 nan 8.240 nan 0.000 0.437 221 A N 2.062 124.679 122.820 -0.338 0.000 1.841 221 A HA -0.075 4.245 4.320 0.000 0.000 0.216 221 A C 2.366 179.885 177.584 -0.108 0.000 1.199 221 A CA 1.733 53.537 52.037 -0.388 0.000 0.621 221 A CB -0.843 17.916 19.000 -0.401 0.000 0.835 221 A HN 0.441 nan 8.150 nan 0.000 0.445 222 M N -0.523 119.025 119.600 -0.086 0.000 2.279 222 M HA -0.134 4.346 4.480 0.000 0.000 0.264 222 M C 2.364 178.675 176.300 0.018 0.000 1.062 222 M CA 1.281 56.569 55.300 -0.021 0.000 1.099 222 M CB -0.403 32.162 32.600 -0.057 0.000 1.394 222 M HN 0.515 nan 8.290 nan 0.000 0.426 223 A N -0.167 122.645 122.820 -0.013 0.000 1.968 223 A HA -0.130 4.190 4.320 0.000 0.000 0.217 223 A C 2.000 179.643 177.584 0.099 0.000 1.169 223 A CA 1.164 53.220 52.037 0.032 0.000 0.638 223 A CB -0.325 18.669 19.000 -0.010 0.000 0.812 223 A HN 0.537 nan 8.150 nan 0.000 0.446 224 Q N -1.064 118.779 119.800 0.073 0.000 2.165 224 Q HA 0.027 4.367 4.340 0.000 0.000 0.197 224 Q C 2.156 178.223 176.000 0.112 0.000 0.952 224 Q CA 0.761 56.624 55.803 0.101 0.000 0.848 224 Q CB -0.283 28.530 28.738 0.125 0.000 0.931 224 Q HN 0.628 nan 8.270 nan 0.000 0.470 225 G N -0.048 108.831 108.800 0.130 0.000 2.470 225 G HA2 -0.278 3.683 3.960 0.000 0.000 0.220 225 G HA3 -0.278 3.683 3.960 0.000 0.000 0.220 225 G C 1.098 176.030 174.900 0.054 0.000 1.121 225 G CA 0.541 45.692 45.100 0.086 0.000 0.766 225 G HN 0.330 nan 8.290 nan 0.000 0.553 226 Y N 1.557 121.840 120.300 -0.028 0.000 2.269 226 Y HA 0.277 4.827 4.550 0.000 0.000 0.294 226 Y C 2.770 178.644 175.900 -0.043 0.000 1.120 226 Y CA 0.953 59.030 58.100 -0.037 0.000 1.159 226 Y CB -0.248 38.197 38.460 -0.024 0.000 1.024 226 Y HN 0.189 nan 8.280 nan 0.000 0.532 227 A N 0.416 123.225 122.820 -0.018 0.000 2.015 227 A HA -0.030 4.290 4.320 0.000 0.000 0.219 227 A C 2.313 179.819 177.584 -0.130 0.000 1.163 227 A CA 1.589 53.570 52.037 -0.094 0.000 0.646 227 A CB -1.262 17.749 19.000 0.018 0.000 0.806 227 A HN 0.579 nan 8.150 nan 0.000 0.448 228 A N -0.231 122.519 122.820 -0.116 0.000 1.872 228 A HA -0.108 4.212 4.320 0.000 0.000 0.214 228 A C 2.005 179.415 177.584 -0.291 0.000 1.187 228 A CA 1.573 53.506 52.037 -0.173 0.000 0.614 228 A CB -0.545 18.346 19.000 -0.183 0.000 0.826 228 A HN 0.617 nan 8.150 nan 0.000 0.442 229 E N -0.296 119.719 120.200 -0.309 0.000 2.160 229 E HA -0.181 4.169 4.350 0.000 0.000 0.195 229 E C 1.753 178.188 176.600 -0.276 0.000 0.991 229 E CA 1.228 57.437 56.400 -0.318 0.000 0.810 229 E CB -0.117 29.433 29.700 -0.251 0.000 0.742 229 E HN 0.480 nan 8.360 nan 0.000 0.466 230 I N 1.331 121.708 120.570 -0.321 0.000 2.202 230 I HA -0.227 3.943 4.170 0.000 0.000 0.242 230 I C 2.682 178.693 176.117 -0.175 0.000 1.091 230 I CA 1.576 62.706 61.300 -0.284 0.000 1.368 230 I CB -1.409 36.360 38.000 -0.386 0.000 1.058 230 I HN 0.238 nan 8.210 nan 0.000 0.410 231 S N 1.304 116.912 115.700 -0.152 0.000 2.387 231 S HA -0.008 4.462 4.470 0.000 0.000 0.226 231 S C 2.215 176.770 174.600 -0.075 0.000 1.026 231 S CA 0.798 58.944 58.200 -0.090 0.000 0.972 231 S CB -0.491 62.675 63.200 -0.058 0.000 0.814 231 S HN 0.358 nan 8.310 nan 0.000 0.477 232 A N 2.101 124.851 122.820 -0.116 0.000 1.969 232 A HA 0.067 4.387 4.320 0.000 0.000 0.218 232 A C 2.299 179.836 177.584 -0.079 0.000 1.169 232 A CA 1.267 53.247 52.037 -0.096 0.000 0.635 232 A CB -0.634 18.234 19.000 -0.220 0.000 0.810 232 A HN 0.575 nan 8.150 nan 0.000 0.445 233 R N -0.607 119.833 120.500 -0.101 0.000 2.090 233 R HA -0.029 4.311 4.340 0.000 0.000 0.228 233 R C 2.394 178.664 176.300 -0.049 0.000 1.110 233 R CA 1.145 57.202 56.100 -0.070 0.000 0.973 233 R CB -0.259 29.993 30.300 -0.079 0.000 0.869 233 R HN 0.501 nan 8.270 nan 0.000 0.440 234 R N 0.287 120.754 120.500 -0.054 0.000 2.075 234 R HA -0.117 4.223 4.340 0.000 0.000 0.232 234 R C 1.881 178.167 176.300 -0.023 0.000 1.126 234 R CA 1.551 57.629 56.100 -0.038 0.000 0.963 234 R CB -0.291 29.984 30.300 -0.041 0.000 0.858 234 R HN 0.253 nan 8.270 nan 0.000 0.435 235 N N 0.416 119.104 118.700 -0.020 0.000 2.142 235 N HA -0.116 4.624 4.740 0.000 0.000 0.186 235 N C 1.572 177.081 175.510 -0.001 0.000 1.023 235 N CA 1.456 54.504 53.050 -0.004 0.000 0.852 235 N CB -0.141 38.353 38.487 0.011 0.000 0.998 235 N HN 0.299 nan 8.380 nan 0.000 0.424 236 A N 1.665 124.483 122.820 -0.004 0.000 1.841 236 A HA -0.131 4.189 4.320 0.000 0.000 0.216 236 A C 2.068 179.650 177.584 -0.004 0.000 1.199 236 A CA 1.693 53.730 52.037 0.000 0.000 0.621 236 A CB -0.589 18.409 19.000 -0.003 0.000 0.835 236 A HN 0.240 nan 8.150 nan 0.000 0.445 237 M N -0.223 119.371 119.600 -0.010 0.000 2.539 237 M HA -0.095 4.385 4.480 0.000 0.000 0.261 237 M C 1.363 177.657 176.300 -0.010 0.000 1.069 237 M CA 1.464 56.757 55.300 -0.010 0.000 1.081 237 M CB -1.549 31.043 32.600 -0.014 0.000 1.412 237 M HN 0.646 nan 8.290 nan 0.000 0.482 238 D N 0.449 120.844 120.400 -0.009 0.000 2.149 238 D HA -0.096 4.544 4.640 0.000 0.000 0.206 238 D C 1.641 177.938 176.300 -0.004 0.000 0.967 238 D CA 0.924 54.920 54.000 -0.007 0.000 0.848 238 D CB 0.270 41.067 40.800 -0.006 0.000 0.998 238 D HN 0.148 nan 8.370 nan 0.000 0.474 239 N N 0.561 119.260 118.700 -0.002 0.000 2.069 239 N HA -0.145 4.595 4.740 0.000 0.000 0.191 239 N C 1.732 177.240 175.510 -0.003 0.000 1.031 239 N CA 1.471 54.521 53.050 -0.000 0.000 0.852 239 N CB -0.750 37.739 38.487 0.004 0.000 1.018 239 N HN 0.271 nan 8.380 nan 0.000 0.423 240 A N 0.591 123.409 122.820 -0.004 0.000 1.940 240 A HA -0.174 4.147 4.320 0.000 0.000 0.219 240 A C 2.382 179.959 177.584 -0.012 0.000 1.176 240 A CA 2.280 54.312 52.037 -0.008 0.000 0.631 240 A CB -0.723 18.272 19.000 -0.008 0.000 0.814 240 A HN 0.501 nan 8.150 nan 0.000 0.446 241 S N -0.723 114.971 115.700 -0.011 0.000 2.425 241 S HA -0.016 4.454 4.470 0.000 0.000 0.225 241 S C 1.809 176.403 174.600 -0.011 0.000 1.024 241 S CA 1.015 59.207 58.200 -0.013 0.000 0.951 241 S CB -0.206 62.987 63.200 -0.012 0.000 0.796 241 S HN 0.575 nan 8.310 nan 0.000 0.498 242 K N 1.466 121.862 120.400 -0.007 0.000 2.057 242 K HA 0.023 4.343 4.320 0.000 0.000 0.206 242 K C 1.968 178.566 176.600 -0.004 0.000 1.050 242 K CA 1.295 57.580 56.287 -0.004 0.000 0.935 242 K CB -0.232 32.267 32.500 -0.002 0.000 0.715 242 K HN 0.270 nan 8.250 nan 0.000 0.439 243 N N 1.085 119.782 118.700 -0.005 0.000 2.039 243 N HA -0.162 4.578 4.740 0.000 0.000 0.193 243 N C 1.775 177.277 175.510 -0.014 0.000 1.044 243 N CA 1.618 54.664 53.050 -0.006 0.000 0.847 243 N CB -0.579 37.903 38.487 -0.008 0.000 1.030 243 N HN 0.167 nan 8.380 nan 0.000 0.422 244 A N 0.566 123.373 122.820 -0.022 0.000 1.948 244 A HA -0.103 4.217 4.320 0.000 0.000 0.220 244 A C 2.362 179.929 177.584 -0.028 0.000 1.177 244 A CA 2.207 54.222 52.037 -0.035 0.000 0.636 244 A CB -1.326 17.653 19.000 -0.036 0.000 0.815 244 A HN 0.404 nan 8.150 nan 0.000 0.449 245 G N -0.128 108.663 108.800 -0.016 0.000 2.459 245 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 245 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 245 G C 1.147 176.048 174.900 0.002 0.000 1.183 245 G CA 1.209 46.304 45.100 -0.008 0.000 0.776 245 G HN 0.475 nan 8.290 nan 0.000 0.552 246 D N -0.038 120.366 120.400 0.006 0.000 2.149 246 D HA -0.109 4.531 4.640 0.000 0.000 0.198 246 D C 2.322 178.643 176.300 0.035 0.000 0.990 246 D CA 0.751 54.763 54.000 0.020 0.000 0.839 246 D CB -0.258 40.553 40.800 0.018 0.000 0.948 246 D HN 0.312 nan 8.370 nan 0.000 0.460 247 M N -0.098 119.512 119.600 0.016 0.000 2.077 247 M HA -0.106 4.374 4.480 0.000 0.000 0.261 247 M C 2.150 178.477 176.300 0.046 0.000 1.070 247 M CA 1.142 56.450 55.300 0.015 0.000 1.125 247 M CB -0.028 32.523 32.600 -0.081 0.000 1.339 247 M HN -0.081 nan 8.290 nan 0.000 0.409 248 I N 0.571 121.142 120.570 0.002 0.000 2.248 248 I HA -0.355 3.815 4.170 0.000 0.000 0.248 248 I C 1.849 178.007 176.117 0.067 0.000 1.107 248 I CA 1.222 62.534 61.300 0.021 0.000 1.373 248 I CB -0.606 37.386 38.000 -0.014 0.000 1.055 248 I HN 0.391 nan 8.210 nan 0.000 0.418 249 N N 0.809 119.545 118.700 0.059 0.000 2.039 249 N HA -0.159 4.581 4.740 0.000 0.000 0.193 249 N C 1.906 177.475 175.510 0.100 0.000 1.044 249 N CA 1.404 54.493 53.050 0.064 0.000 0.847 249 N CB -0.156 38.358 38.487 0.046 0.000 1.030 249 N HN 0.133 nan 8.380 nan 0.000 0.422 250 R N -0.808 119.770 120.500 0.129 0.000 2.113 250 R HA -0.172 4.168 4.340 0.000 0.000 0.244 250 R C 1.804 178.206 176.300 0.170 0.000 1.142 250 R CA 1.738 57.929 56.100 0.153 0.000 0.953 250 R CB -0.471 29.953 30.300 0.208 0.000 0.860 250 R HN 0.456 nan 8.270 nan 0.000 0.438 251 Y N -0.435 119.881 120.300 0.028 0.000 2.561 251 Y HA -0.043 4.507 4.550 0.000 0.000 0.291 251 Y C 2.359 178.302 175.900 0.071 0.000 1.141 251 Y CA 0.383 58.509 58.100 0.043 0.000 1.303 251 Y CB 0.461 38.940 38.460 0.032 0.000 1.015 251 Y HN 0.076 nan 8.280 nan 0.000 0.547 252 S N 0.018 115.823 115.700 0.175 0.000 2.387 252 S HA -0.071 4.399 4.470 0.000 0.000 0.221 252 S C 1.816 176.494 174.600 0.130 0.000 1.041 252 S CA 0.734 59.017 58.200 0.138 0.000 0.959 252 S CB -0.233 63.012 63.200 0.074 0.000 0.843 252 S HN 0.355 nan 8.310 nan 0.000 0.488 253 I N 1.597 122.217 120.570 0.083 0.000 2.657 253 I HA -0.162 4.008 4.170 0.000 0.000 0.261 253 I C 2.087 178.223 176.117 0.031 0.000 1.212 253 I CA 0.658 61.989 61.300 0.051 0.000 1.453 253 I CB -0.311 37.708 38.000 0.032 0.000 1.092 253 I HN 0.203 nan 8.210 nan 0.000 0.452 254 L N -0.314 120.925 121.223 0.026 0.000 2.127 254 L HA -0.121 4.219 4.340 0.000 0.000 0.203 254 L C 2.418 179.309 176.870 0.035 0.000 1.080 254 L CA 1.498 56.325 54.840 -0.022 0.000 0.768 254 L CB -0.745 41.227 42.059 -0.145 0.000 0.924 254 L HN 0.169 nan 8.230 nan 0.000 0.444 255 Y N 0.962 121.254 120.300 -0.015 0.000 2.097 255 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 255 Y C 2.179 178.077 175.900 -0.003 0.000 1.152 255 Y CA 2.251 60.352 58.100 0.002 0.000 1.136 255 Y CB -0.334 38.141 38.460 0.025 0.000 0.975 255 Y HN 0.352 nan 8.280 nan 0.000 0.498 256 N N 0.258 119.035 118.700 0.129 0.000 2.585 256 N HA -0.136 4.605 4.740 0.000 0.000 0.188 256 N C 1.685 177.175 175.510 -0.034 0.000 1.102 256 N CA 1.085 54.158 53.050 0.039 0.000 0.920 256 N CB -0.396 38.145 38.487 0.090 0.000 0.963 256 N HN 0.481 nan 8.380 nan 0.000 0.447 257 R N -0.006 120.467 120.500 -0.046 0.000 2.156 257 R HA 0.101 4.441 4.340 0.000 0.000 0.207 257 R C 0.908 177.155 176.300 -0.088 0.000 1.040 257 R CA 0.929 56.996 56.100 -0.055 0.000 1.013 257 R CB 0.245 30.520 30.300 -0.042 0.000 0.931 257 R HN 0.069 nan 8.270 nan 0.000 0.465 258 T N -0.100 114.374 114.554 -0.134 0.000 3.057 258 T HA 0.039 4.389 4.350 0.000 0.000 0.254 258 T C 1.486 176.056 174.700 -0.216 0.000 1.094 258 T CA 0.451 62.458 62.100 -0.155 0.000 1.088 258 T CB 0.097 68.876 68.868 -0.149 0.000 0.934 258 T HN 0.184 nan 8.240 nan 0.000 0.497 259 R N 1.588 121.910 120.500 -0.297 0.000 2.115 259 R HA 0.088 4.428 4.340 0.000 0.000 0.226 259 R C 2.198 178.415 176.300 -0.139 0.000 1.100 259 R CA 1.280 57.213 56.100 -0.278 0.000 0.980 259 R CB -0.210 29.883 30.300 -0.346 0.000 0.875 259 R HN 0.345 nan 8.270 nan 0.000 0.445 260 Q N -0.558 119.179 119.800 -0.104 0.000 2.137 260 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 260 Q C 2.084 178.049 176.000 -0.058 0.000 0.960 260 Q CA 1.157 56.922 55.803 -0.063 0.000 0.847 260 Q CB 0.026 28.737 28.738 -0.045 0.000 0.915 260 Q HN 0.462 nan 8.270 nan 0.000 0.448 261 A N 0.333 123.113 122.820 -0.067 0.000 2.019 261 A HA -0.108 4.212 4.320 0.000 0.000 0.219 261 A C 2.210 179.762 177.584 -0.054 0.000 1.164 261 A CA 1.037 53.040 52.037 -0.056 0.000 0.644 261 A CB -0.374 18.591 19.000 -0.058 0.000 0.805 261 A HN 0.185 nan 8.150 nan 0.000 0.449 262 V N 0.005 119.879 119.914 -0.067 0.000 2.302 262 V HA -0.180 3.940 4.120 0.000 0.000 0.243 262 V C 2.331 178.399 176.094 -0.044 0.000 1.036 262 V CA 1.771 64.037 62.300 -0.057 0.000 1.020 262 V CB -0.555 31.226 31.823 -0.071 0.000 0.657 262 V HN 0.580 nan 8.190 nan 0.000 0.453 263 I N 0.229 120.771 120.570 -0.046 0.000 2.423 263 I HA -0.224 3.946 4.170 0.000 0.000 0.254 263 I C 2.327 178.429 176.117 -0.026 0.000 1.151 263 I CA 1.593 62.873 61.300 -0.032 0.000 1.421 263 I CB -0.581 37.401 38.000 -0.030 0.000 1.079 263 I HN 0.325 nan 8.210 nan 0.000 0.431 264 T N 0.123 114.660 114.554 -0.028 0.000 2.896 264 T HA -0.040 4.310 4.350 0.000 0.000 0.263 264 T C 1.584 176.272 174.700 -0.021 0.000 1.050 264 T CA 1.227 63.314 62.100 -0.023 0.000 1.140 264 T CB -0.148 68.706 68.868 -0.024 0.000 0.877 264 T HN 0.313 nan 8.240 nan 0.000 0.457 265 N N 0.805 119.491 118.700 -0.024 0.000 2.336 265 N HA 0.042 4.782 4.740 0.000 0.000 0.177 265 N C 1.728 177.227 175.510 -0.018 0.000 1.018 265 N CA 0.371 53.408 53.050 -0.021 0.000 0.878 265 N CB -0.077 38.396 38.487 -0.023 0.000 0.997 265 N HN 0.306 nan 8.380 nan 0.000 0.433 266 E N 0.501 120.689 120.200 -0.019 0.000 2.273 266 E HA -0.179 4.171 4.350 0.000 0.000 0.198 266 E C 1.478 178.071 176.600 -0.013 0.000 1.002 266 E CA 0.719 57.110 56.400 -0.016 0.000 0.828 266 E CB 0.030 29.720 29.700 -0.017 0.000 0.747 266 E HN 0.351 nan 8.360 nan 0.000 0.491 267 L N -0.469 120.746 121.223 -0.013 0.000 2.463 267 L HA 0.028 4.368 4.340 0.000 0.000 0.219 267 L C 2.098 178.962 176.870 -0.010 0.000 1.088 267 L CA 0.144 54.977 54.840 -0.011 0.000 0.849 267 L CB 0.310 42.362 42.059 -0.011 0.000 1.012 267 L HN -0.097 nan 8.230 nan 0.000 0.468 268 V N 0.613 120.521 119.914 -0.011 0.000 2.594 268 V HA -0.275 3.845 4.120 0.000 0.000 0.253 268 V C 1.536 177.625 176.094 -0.008 0.000 1.069 268 V CA 2.306 64.600 62.300 -0.010 0.000 1.082 268 V CB -0.446 31.371 31.823 -0.011 0.000 0.680 268 V HN 0.564 nan 8.190 nan 0.000 0.469 269 D N -0.585 119.811 120.400 -0.008 0.000 2.216 269 D HA 0.008 4.648 4.640 0.000 0.000 0.208 269 D C 1.952 178.249 176.300 -0.006 0.000 0.960 269 D CA 0.672 54.668 54.000 -0.007 0.000 0.861 269 D CB -0.019 40.777 40.800 -0.007 0.000 0.985 269 D HN 0.360 nan 8.370 nan 0.000 0.493 270 I N 0.194 120.760 120.570 -0.006 0.000 2.394 270 I HA -0.139 4.031 4.170 0.000 0.000 0.251 270 I C 1.525 177.640 176.117 -0.005 0.000 1.136 270 I CA 0.697 61.994 61.300 -0.005 0.000 1.425 270 I CB 0.251 38.248 38.000 -0.005 0.000 1.079 270 I HN 0.007 nan 8.210 nan 0.000 0.425 271 I N -0.439 120.128 120.570 -0.005 0.000 3.883 271 I HA -0.044 4.126 4.170 0.000 0.000 0.326 271 I C 1.643 177.757 176.117 -0.005 0.000 1.283 271 I CA 0.766 62.063 61.300 -0.005 0.000 1.161 271 I CB -0.100 37.897 38.000 -0.005 0.000 1.012 271 I HN 0.192 nan 8.210 nan 0.000 0.421 272 T N -4.732 109.819 114.554 -0.005 0.000 3.111 272 T HA 0.341 4.691 4.350 0.000 0.000 0.284 272 T C 1.479 176.176 174.700 -0.004 0.000 0.983 272 T CA 0.286 62.383 62.100 -0.004 0.000 0.900 272 T CB 0.047 68.912 68.868 -0.005 0.000 1.132 272 T HN 0.151 nan 8.240 nan 0.000 0.531 273 G N 0.994 109.791 108.800 -0.004 0.000 2.545 273 G HA2 0.383 4.343 3.960 0.000 0.000 0.212 273 G HA3 0.383 4.343 3.960 0.000 0.000 0.212 273 G C 1.631 176.530 174.900 -0.003 0.000 1.144 273 G CA 0.475 45.573 45.100 -0.003 0.000 0.813 273 G HN 0.598 nan 8.290 nan 0.000 0.531 274 A N 0.020 122.838 122.820 -0.003 0.000 1.929 274 A HA 0.339 4.659 4.320 0.000 0.000 0.216 274 A C 1.696 179.279 177.584 -0.003 0.000 1.176 274 A CA 1.648 53.683 52.037 -0.003 0.000 0.628 274 A CB -0.268 18.731 19.000 -0.003 0.000 0.816 274 A HN 0.460 nan 8.150 nan 0.000 0.444 275 S N 0.000 115.698 115.700 -0.003 0.000 2.498 275 S HA 0.000 4.470 4.470 0.000 0.000 0.327 275 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 275 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517